Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4949.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= 4967. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=chloroform) ---------------------------------------------------------------------- 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=7,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77338905 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00518 -24.79818 -24.78453 -19.22438 -14.49772 Alpha occ. eigenvalues -- -14.43153 -14.43101 -14.41620 -14.39872 -10.35776 Alpha occ. eigenvalues -- -10.35344 -10.34946 -10.34820 -10.32820 -10.31905 Alpha occ. eigenvalues -- -10.31316 -10.31269 -10.31203 -10.30782 -10.30587 Alpha occ. eigenvalues -- -10.29946 -10.29459 -10.29302 -10.29147 -10.29059 Alpha occ. eigenvalues -- -10.28555 -10.28440 -10.28257 -10.28106 -10.27806 Alpha occ. eigenvalues -- -10.25890 -8.06763 -6.03250 -6.02859 -6.02569 Alpha occ. eigenvalues -- -1.31371 -1.30578 -1.16798 -1.12287 -1.07347 Alpha occ. eigenvalues -- -0.99823 -0.99008 -0.96800 -0.96679 -0.92886 Alpha occ. eigenvalues -- -0.91248 -0.90075 -0.88594 -0.86260 -0.85134 Alpha occ. eigenvalues -- -0.84048 -0.82361 -0.81606 -0.75596 -0.74118 Alpha occ. eigenvalues -- -0.72624 -0.71251 -0.70723 -0.70130 -0.68271 Alpha occ. eigenvalues -- -0.67081 -0.66915 -0.63848 -0.63735 -0.61903 Alpha occ. eigenvalues -- -0.61278 -0.60903 -0.59669 -0.59043 -0.57547 Alpha occ. eigenvalues -- -0.56448 -0.55531 -0.55173 -0.54333 -0.53848 Alpha occ. eigenvalues -- -0.53332 -0.53147 -0.52118 -0.51536 -0.51347 Alpha occ. eigenvalues -- -0.50725 -0.50430 -0.50150 -0.49523 -0.49344 Alpha occ. eigenvalues -- -0.48510 -0.47801 -0.47411 -0.46810 -0.45359 Alpha occ. eigenvalues -- -0.45147 -0.44689 -0.44502 -0.43897 -0.43436 Alpha occ. eigenvalues -- -0.42877 -0.42720 -0.42075 -0.41341 -0.40704 Alpha occ. eigenvalues -- -0.40165 -0.39691 -0.36574 -0.36237 -0.35136 Alpha occ. eigenvalues -- -0.34821 -0.34692 -0.34511 -0.32951 -0.32412 Alpha occ. eigenvalues -- -0.31986 -0.30039 -0.28757 Alpha virt. eigenvalues -- -0.02283 0.01101 0.02307 0.03000 0.04334 Alpha virt. eigenvalues -- 0.05647 0.06058 0.08517 0.08792 0.10956 Alpha virt. eigenvalues -- 0.12617 0.13309 0.14554 0.15028 0.15676 Alpha virt. eigenvalues -- 0.16393 0.17149 0.17888 0.18138 0.18718 Alpha virt. eigenvalues -- 0.19745 0.20039 0.20320 0.20690 0.21277 Alpha virt. eigenvalues -- 0.21534 0.22075 0.22417 0.22673 0.22981 Alpha virt. eigenvalues -- 0.23712 0.24155 0.25029 0.25467 0.26201 Alpha virt. eigenvalues -- 0.27349 0.27862 0.28135 0.28762 0.29980 Alpha virt. eigenvalues -- 0.30142 0.31056 0.31833 0.32249 0.33219 Alpha virt. eigenvalues -- 0.34003 0.35009 0.35539 0.36094 0.37111 Alpha virt. eigenvalues -- 0.37933 0.38256 0.39307 0.40121 0.41386 Alpha virt. eigenvalues -- 0.41955 0.43758 0.44383 0.45221 0.45868 Alpha virt. eigenvalues -- 0.48737 0.48998 0.49814 0.51913 0.52909 Alpha virt. eigenvalues -- 0.53997 0.54538 0.54887 0.55700 0.56393 Alpha virt. eigenvalues -- 0.56981 0.57791 0.58156 0.58361 0.59194 Alpha virt. eigenvalues -- 0.59389 0.59869 0.60340 0.61220 0.61519 Alpha virt. eigenvalues -- 0.61992 0.62307 0.62680 0.63397 0.63601 Alpha virt. eigenvalues -- 0.63647 0.64094 0.64321 0.64980 0.65237 Alpha virt. eigenvalues -- 0.65396 0.65656 0.66110 0.67362 0.67723 Alpha virt. eigenvalues -- 0.68687 0.69074 0.70118 0.70494 0.71063 Alpha virt. eigenvalues -- 0.71353 0.71769 0.72190 0.73434 0.73843 Alpha virt. eigenvalues -- 0.75363 0.75649 0.75780 0.76976 0.77678 Alpha virt. eigenvalues -- 0.78044 0.78987 0.79471 0.80643 0.81963 Alpha virt. eigenvalues -- 0.82259 0.82725 0.83524 0.83860 0.84172 Alpha virt. eigenvalues -- 0.84600 0.85018 0.85094 0.85680 0.86790 Alpha virt. eigenvalues -- 0.87184 0.87401 0.87623 0.88060 0.89011 Alpha virt. eigenvalues -- 0.89186 0.89409 0.90054 0.90583 0.91335 Alpha virt. eigenvalues -- 0.91962 0.92434 0.93000 0.93280 0.94026 Alpha virt. eigenvalues -- 0.94367 0.94593 0.95573 0.96134 0.97054 Alpha virt. eigenvalues -- 0.97821 0.98006 0.99174 0.99680 0.99915 Alpha virt. eigenvalues -- 1.00944 1.01907 1.02095 1.03426 1.04046 Alpha virt. eigenvalues -- 1.05472 1.06276 1.07354 1.07530 1.07821 Alpha virt. eigenvalues -- 1.08782 1.10527 1.12441 1.13976 1.15524 Alpha virt. eigenvalues -- 1.16244 1.16731 1.16967 1.17661 1.18751 Alpha virt. eigenvalues -- 1.19629 1.20789 1.22227 1.23054 1.23698 Alpha virt. eigenvalues -- 1.25072 1.25841 1.26518 1.26827 1.28382 Alpha virt. eigenvalues -- 1.28885 1.29451 1.30613 1.32907 1.33577 Alpha virt. eigenvalues -- 1.33989 1.34917 1.35377 1.36816 1.38094 Alpha virt. eigenvalues -- 1.39649 1.40073 1.40688 1.41889 1.42207 Alpha virt. eigenvalues -- 1.42976 1.43328 1.44112 1.44620 1.44968 Alpha virt. eigenvalues -- 1.45099 1.45931 1.46782 1.47113 1.48836 Alpha virt. eigenvalues -- 1.49379 1.49749 1.50313 1.51983 1.53202 Alpha virt. eigenvalues -- 1.53520 1.54863 1.56039 1.56525 1.57184 Alpha virt. eigenvalues -- 1.57846 1.58707 1.59181 1.60155 1.60875 Alpha virt. eigenvalues -- 1.61757 1.63731 1.65693 1.66615 1.68855 Alpha virt. eigenvalues -- 1.70325 1.72767 1.73624 1.74348 1.75959 Alpha virt. eigenvalues -- 1.76501 1.79907 1.81788 1.82150 1.82724 Alpha virt. eigenvalues -- 1.83541 1.84331 1.84863 1.85866 1.86668 Alpha virt. eigenvalues -- 1.87078 1.87296 1.88708 1.88919 1.89902 Alpha virt. eigenvalues -- 1.90137 1.91065 1.91904 1.93046 1.93564 Alpha virt. eigenvalues -- 1.93903 1.94825 1.95536 1.96664 1.97712 Alpha virt. eigenvalues -- 1.98687 1.98879 2.00015 2.00481 2.00768 Alpha virt. eigenvalues -- 2.01029 2.01324 2.01818 2.02288 2.03308 Alpha virt. eigenvalues -- 2.03621 2.03987 2.04348 2.05040 2.05532 Alpha virt. eigenvalues -- 2.07335 2.07988 2.08900 2.10037 2.11954 Alpha virt. eigenvalues -- 2.12322 2.13462 2.13911 2.14111 2.15025 Alpha virt. eigenvalues -- 2.16338 2.16961 2.17379 2.18273 2.18417 Alpha virt. eigenvalues -- 2.18749 2.20579 2.21259 2.22282 2.23089 Alpha virt. eigenvalues -- 2.23720 2.25199 2.28039 2.29004 2.29777 Alpha virt. eigenvalues -- 2.30100 2.31078 2.31882 2.33649 2.34013 Alpha virt. eigenvalues -- 2.34684 2.35179 2.35886 2.36664 2.37212 Alpha virt. eigenvalues -- 2.37729 2.39095 2.39525 2.39867 2.40630 Alpha virt. eigenvalues -- 2.41733 2.41901 2.43127 2.43388 2.44169 Alpha virt. eigenvalues -- 2.46451 2.46567 2.47392 2.47470 2.48253 Alpha virt. eigenvalues -- 2.48344 2.50209 2.51093 2.51818 2.52969 Alpha virt. eigenvalues -- 2.54314 2.55563 2.55998 2.56434 2.57109 Alpha virt. eigenvalues -- 2.57727 2.58311 2.58846 2.60065 2.60885 Alpha virt. eigenvalues -- 2.62677 2.64199 2.64591 2.64961 2.65978 Alpha virt. eigenvalues -- 2.66252 2.67168 2.68855 2.69412 2.70266 Alpha virt. eigenvalues -- 2.70899 2.71985 2.72400 2.72961 2.73234 Alpha virt. eigenvalues -- 2.73683 2.75970 2.76148 2.77395 2.77691 Alpha virt. eigenvalues -- 2.78898 2.80430 2.81746 2.82540 2.82919 Alpha virt. eigenvalues -- 2.84775 2.85020 2.87195 2.88651 2.89305 Alpha virt. eigenvalues -- 2.90359 2.91147 2.91999 2.93507 2.95449 Alpha virt. eigenvalues -- 2.96733 2.98316 2.98909 3.00254 3.01658 Alpha virt. eigenvalues -- 3.03580 3.04305 3.09038 3.10923 3.12930 Alpha virt. eigenvalues -- 3.13244 3.13962 3.15311 3.15820 3.19965 Alpha virt. eigenvalues -- 3.21038 3.24792 3.25222 3.26731 3.28637 Alpha virt. eigenvalues -- 3.30122 3.31987 3.33429 3.36265 3.40216 Alpha virt. eigenvalues -- 3.43073 3.43959 3.45609 3.46944 3.52862 Alpha virt. eigenvalues -- 3.53985 3.55101 3.55735 3.56403 3.58525 Alpha virt. eigenvalues -- 3.59375 3.63880 3.65280 3.83581 3.86834 Alpha virt. eigenvalues -- 3.91256 4.01424 4.09717 4.11438 4.11801 Alpha virt. eigenvalues -- 4.15565 4.16661 4.18798 4.20596 4.20902 Alpha virt. eigenvalues -- 4.24448 4.28351 4.30428 4.32551 4.36577 Alpha virt. eigenvalues -- 4.39537 4.43780 4.46060 4.48520 4.49833 Alpha virt. eigenvalues -- 4.51187 4.53351 4.58794 4.69668 4.70339 Alpha virt. eigenvalues -- 4.74012 4.81658 4.92494 4.97509 5.36544 Alpha virt. eigenvalues -- 5.80380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325836 -0.000075 0.000000 -0.000373 -0.000009 -0.000003 2 F -0.000075 9.093496 0.000000 0.000020 -0.000011 -0.000001 3 F 0.000000 0.000000 9.077809 0.000000 -0.000000 -0.000000 4 O -0.000373 0.000020 0.000000 8.224081 -0.002657 0.002685 5 N -0.000009 -0.000011 -0.000000 -0.002657 6.661874 0.299981 6 N -0.000003 -0.000001 -0.000000 0.002685 0.299981 6.752281 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.077299 -0.068193 8 N -0.085111 -0.000000 0.000000 -0.016163 -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 0.000358 -0.118295 0.490877 11 C 0.000000 -0.000001 -0.000001 0.000761 0.395561 -0.104171 12 C 0.001329 -0.007841 0.000000 -0.058216 0.254592 -0.051316 13 C 0.001239 0.002637 -0.000030 0.235764 -0.050642 -0.002461 14 C -0.054061 -0.008474 0.000000 -0.046257 0.003788 0.000006 15 C 0.000131 -0.000117 -0.000000 -0.006588 -0.000089 0.000000 16 C 0.320939 0.000298 -0.000000 -0.010043 0.000087 -0.000051 17 C 0.310239 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073862 0.000000 0.000000 0.000445 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004175 0.000000 0.000000 0.000080 -0.000000 -0.000004 21 C 0.000247 -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 -0.000194 -0.063570 0.003561 -0.050226 -0.003772 -0.000026 27 C 0.000003 0.002788 -0.040486 -0.007550 0.000845 0.000020 28 C 0.000000 -0.000053 0.299796 0.000857 -0.000009 0.000001 29 C 0.000000 0.002792 -0.045467 -0.000003 0.000012 0.000000 30 C -0.000001 -0.044055 0.003293 -0.000065 -0.000002 0.000001 31 C -0.000029 0.287922 0.000113 0.003092 -0.001026 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005414 -0.048409 33 H -0.000000 -0.000091 -0.000000 0.000028 -0.043993 0.003492 34 H 0.000973 0.000001 0.000000 0.286888 -0.000778 0.003328 35 H -0.002234 0.017292 0.000000 0.003572 0.000012 -0.000002 36 H -0.029016 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000034 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000051 -0.000000 0.000000 0.000084 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001009 0.016648 -0.000033 0.000004 42 H -0.000000 -0.000018 -0.001173 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000023 -0.000017 0.000000 0.000000 0.000000 44 H 0.000103 0.016007 -0.000000 0.003335 -0.031917 0.002962 45 H -0.000825 0.000138 -0.000000 -0.002307 -0.033595 0.005142 46 H 0.000133 -0.000005 0.000000 0.012231 -0.000002 -0.000000 47 H 0.002957 -0.000002 0.000000 0.000184 0.000001 0.000000 48 H -0.000244 0.000049 -0.000000 0.000037 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085111 -0.000000 -0.000000 0.000000 0.001329 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007841 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.016163 -0.000000 0.000358 0.000761 -0.058216 5 N -0.077299 -0.000002 0.000000 -0.118295 0.395561 0.254592 6 N -0.068193 -0.000052 -0.000000 0.490877 -0.104171 -0.051316 7 N 6.710849 0.000000 0.000000 0.466255 0.524541 0.005767 8 N 0.000000 6.920264 -0.000000 0.000000 -0.000003 -0.005909 9 N 0.000000 -0.000000 6.649277 -0.000000 -0.000000 0.000000 10 C 0.466255 0.000000 -0.000000 4.663892 -0.117738 0.007777 11 C 0.524541 -0.000003 -0.000000 -0.117738 4.665846 -0.037640 12 C 0.005767 -0.005909 0.000000 0.007777 -0.037640 5.021771 13 C 0.000026 -0.002631 -0.000000 0.000278 -0.003887 0.340792 14 C 0.000000 -0.058301 0.000000 0.000005 0.000120 -0.065835 15 C 0.000000 -0.005112 -0.000000 -0.000000 -0.000000 0.004869 16 C -0.000000 0.427972 0.000000 0.000001 -0.000009 -0.008119 17 C 0.000000 -0.101077 -0.000000 0.000000 0.000000 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-0.000031 35 H 0.000002 0.000911 0.000143 0.004919 -0.003111 -0.003441 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 0.000003 42 H -0.005431 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.556284 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.555167 -0.021228 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.021228 0.546727 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.565325 -0.027463 -0.025936 47 H -0.000000 -0.000000 -0.000003 -0.027463 0.580477 -0.026954 48 H -0.000000 -0.000006 -0.000004 -0.025936 -0.026954 0.571398 Mulliken charges: 1 1 S 0.277646 2 F -0.299087 3 F -0.296389 4 O -0.590503 5 N -0.258036 6 N -0.286068 7 N -0.489840 8 N -0.506528 9 N -0.486672 10 C 0.199319 11 C 0.273288 12 C -0.075899 13 C 0.270571 14 C -0.121531 15 C -0.309026 16 C 0.085689 17 C -0.343539 18 C 0.256246 19 C 0.231135 20 C 0.096850 21 C -0.133381 22 C -0.092761 23 C 0.083261 24 C -0.089147 25 C -0.123260 26 C -0.012219 27 C -0.160807 28 C 0.346409 29 C -0.147319 30 C -0.137595 31 C 0.302320 32 H 0.128966 33 H 0.152994 34 H 0.337731 35 H 0.131536 36 H 0.170089 37 H 0.121505 38 H 0.136404 39 H 0.136659 40 H 0.132037 41 H 0.144894 42 H 0.132980 43 H 0.134937 44 H 0.149552 45 H 0.152285 46 H 0.130243 47 H 0.119614 48 H 0.124446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277646 2 F -0.299087 3 F -0.296389 4 O -0.252772 5 N -0.258036 6 N -0.286068 7 N -0.489840 8 N -0.506528 9 N -0.486672 10 C 0.328285 11 C 0.426283 12 C 0.225938 13 C 0.270571 14 C 0.010005 15 C 0.065278 16 C 0.085689 17 C -0.173450 18 C 0.256246 19 C 0.231135 20 C 0.096850 21 C -0.011876 22 C 0.043643 23 C 0.083261 24 C 0.047512 25 C 0.008777 26 C -0.012219 27 C -0.015913 28 C 0.346409 29 C -0.014339 30 C -0.002658 31 C 0.302320 Electronic spatial extent (au): = 99887.0315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2366 Y= 0.7065 Z= -3.0130 Tot= 10.6942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.5671 YY= -191.0931 ZZ= -228.6854 XY= -83.6571 XZ= -78.1530 YZ= -7.6432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8814 YY= 15.3555 ZZ= -22.2369 XY= -83.6571 XZ= -78.1530 YZ= -7.6432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.8987 YYY= -4987.5384 ZZZ= -3833.1349 XYY= -876.7842 XXY= -1669.5405 XXZ= -1197.5511 XZZ= -889.6607 YZZ= -1555.7731 YYZ= -1195.3045 XYZ= -483.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4079.6826 YYYY= -91445.7703 ZZZZ= -57948.6955 XXXY= -2103.8778 XXXZ= -2705.5150 YYYX= -10402.0074 YYYZ= -26822.2141 ZZZX= -11311.6109 ZZZY= -23786.9831 XXYY= -16045.0377 XXZZ= -10697.5156 YYZZ= -21607.9728 XXYZ= -8405.6371 YYXZ= -4353.5370 ZZXY= -4772.0276 N-N= 3.121864083636D+03 E-N=-1.044415556771D+04 KE= 1.781629494509D+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 0.000801095 -0.000452828 0.000435956 2 9 0.000977391 -0.000298322 -0.000456872 3 9 0.002387187 -0.000720372 -0.001306400 4 8 0.002775218 0.000079877 0.000707650 5 7 0.001192985 0.001789297 -0.001711271 6 7 0.000628032 0.001098501 -0.000966635 7 7 0.002307012 0.000097410 0.001061387 8 7 0.001644120 0.000178296 -0.000511596 9 7 0.000843958 -0.000436035 0.000713244 10 6 0.002107469 0.000086516 0.001397948 11 6 -0.004378277 -0.002256723 -0.000224833 12 6 -0.002264641 -0.000849832 -0.000162199 13 6 -0.001839948 0.000581220 -0.000764787 14 6 -0.000039898 0.000323458 0.000101179 15 6 0.000152649 0.000169774 -0.000149418 16 6 -0.001418084 0.000370959 0.000158482 17 6 -0.000059444 -0.000049495 -0.000038707 18 6 -0.000450399 0.000235970 -0.000074683 19 6 -0.001262178 0.000702367 -0.001179631 20 6 -0.000242779 -0.000015494 -0.000173885 21 6 -0.000641615 0.000423430 0.000696394 22 6 -0.000100966 -0.000076957 0.001195476 23 6 -0.000310996 0.000168580 -0.000234121 24 6 0.001315398 -0.000474480 -0.000559252 25 6 0.000389021 -0.000051836 -0.000249265 26 6 -0.000143057 0.000188784 0.000357291 27 6 0.000453211 0.000146093 -0.000332154 28 6 -0.002896863 0.000813553 0.001772224 29 6 0.000403422 -0.000107329 -0.000276988 30 6 -0.000141342 0.000023279 0.000043289 31 6 -0.000653831 0.000212994 0.000313236 32 1 0.000277461 0.000009742 0.000188985 33 1 -0.000213781 -0.000106349 0.000279122 34 1 -0.001364533 -0.001233492 0.000510432 35 1 0.000308170 -0.000278688 0.000123443 36 1 -0.000307108 0.000132861 0.000050206 37 1 0.000181733 -0.000268888 0.000112307 38 1 -0.000417295 0.000174827 -0.000118048 39 1 -0.000113199 0.000030792 -0.000356441 40 1 0.000275603 -0.000242379 0.000081484 41 1 -0.000045635 -0.000140146 -0.000394613 42 1 -0.000299337 0.000128958 -0.000036811 43 1 0.000185480 -0.000010956 -0.000178246 44 1 0.000410751 -0.000172166 0.000402519 45 1 -0.000377212 0.000172459 -0.000285538 46 1 -0.000044667 -0.000336979 0.000049592 47 1 0.000176572 0.000269308 0.000034145 48 1 -0.000166853 -0.000029559 -0.000043595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378277 RMS 0.000878996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003770164 RMS 0.000558615 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=-4.97253429D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04490223 RMS(Int)= 0.00040014 Iteration 2 RMS(Cart)= 0.00068517 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00041 0.00000 -0.00133 -0.00133 3.28334 R2 3.25005 -0.00058 0.00000 -0.00185 -0.00185 3.24820 R3 2.56806 -0.00111 0.00000 -0.00208 -0.00208 2.56597 R4 2.53473 0.00280 0.00000 0.00492 0.00492 2.53965 R5 2.65062 0.00201 0.00000 0.00444 0.00444 2.65506 R6 1.84008 0.00110 0.00000 0.00208 0.00208 1.84216 R7 2.55446 0.00139 0.00000 0.00227 0.00227 2.55673 R8 2.54578 -0.00243 0.00000 -0.00454 -0.00454 2.54124 R9 2.72961 0.00202 0.00000 0.00517 0.00517 2.73478 R10 2.48877 0.00024 0.00000 0.00041 0.00042 2.48919 R11 2.56688 0.00012 0.00000 0.00050 0.00050 2.56738 R12 2.48499 0.00377 0.00000 0.00608 0.00608 2.49107 R13 2.45441 0.00063 0.00000 0.00098 0.00098 2.45539 R14 2.61004 0.00042 0.00000 0.00094 0.00094 2.61098 R15 2.18581 0.00119 0.00000 0.00091 0.00091 2.18673 R16 2.04193 0.00034 0.00000 0.00093 0.00093 2.04286 R17 2.04214 -0.00013 0.00000 -0.00036 -0.00036 2.04178 R18 2.93377 -0.00011 0.00000 -0.00042 -0.00042 2.93336 R19 2.06095 -0.00052 0.00000 -0.00149 -0.00149 2.05945 R20 2.05937 -0.00026 0.00000 -0.00075 -0.00075 2.05861 R21 2.95536 -0.00068 0.00000 -0.00257 -0.00257 2.95279 R22 2.88256 0.00056 0.00000 0.00187 0.00187 2.88442 R23 2.90065 0.00001 0.00000 0.00002 0.00002 2.90067 R24 2.84695 -0.00016 0.00000 -0.00051 -0.00051 2.84644 R25 2.06457 -0.00043 0.00000 -0.00124 -0.00124 2.06333 R26 2.06145 0.00015 0.00000 0.00044 0.00044 2.06189 R27 2.06412 -0.00029 0.00000 -0.00083 -0.00083 2.06328 R28 2.06228 0.00004 0.00000 0.00010 0.00010 2.06239 R29 2.57674 0.00010 0.00000 0.00018 0.00018 2.57692 R30 2.03909 0.00017 0.00000 0.00047 0.00047 2.03957 R31 2.78484 -0.00007 0.00000 -0.00020 -0.00020 2.78465 R32 2.71176 -0.00068 0.00000 -0.00168 -0.00168 2.71008 R33 2.64196 0.00081 0.00000 0.00176 0.00176 2.64372 R34 2.64039 0.00096 0.00000 0.00208 0.00208 2.64247 R35 2.61446 -0.00015 0.00000 -0.00031 -0.00031 2.61415 R36 2.04912 -0.00021 0.00000 -0.00060 -0.00060 2.04852 R37 2.64078 0.00077 0.00000 0.00169 0.00169 2.64247 R38 2.04817 -0.00005 0.00000 -0.00014 -0.00014 2.04803 R39 2.63924 0.00063 0.00000 0.00136 0.00136 2.64060 R40 2.61636 -0.00024 0.00000 -0.00051 -0.00051 2.61585 R41 2.04822 0.00002 0.00000 0.00006 0.00006 2.04828 R42 2.04636 -0.00004 0.00000 -0.00011 -0.00011 2.04624 R43 2.63086 0.00046 0.00000 0.00101 0.00101 2.63187 R44 2.63138 0.00004 0.00000 0.00012 0.00012 2.63149 R45 2.61581 -0.00018 0.00000 -0.00038 -0.00038 2.61543 R46 2.04351 -0.00011 0.00000 -0.00032 -0.00032 2.04320 R47 2.61453 -0.00014 0.00000 -0.00033 -0.00033 2.61421 R48 2.62480 -0.00018 0.00000 -0.00040 -0.00040 2.62440 R49 2.04683 0.00004 0.00000 0.00012 0.00012 2.04695 R50 2.61140 0.00018 0.00000 0.00038 0.00038 2.61177 R51 2.04747 -0.00008 0.00000 -0.00021 -0.00021 2.04726 A1 1.56052 0.00028 0.00000 0.00074 0.00074 1.56126 A2 1.87404 -0.00131 0.00000 -0.00814 -0.00814 1.86590 A3 1.90944 -0.00036 0.00000 -0.00212 -0.00212 1.90732 A4 2.10201 0.00136 0.00000 0.00580 0.00580 2.10781 A5 2.27093 -0.00100 0.00000 -0.00365 -0.00364 2.26729 A6 1.78823 0.00177 0.00000 0.00659 0.00659 1.79482 A7 1.78706 0.00069 0.00000 0.00422 0.00422 1.79127 A8 1.96226 -0.00073 0.00000 -0.00252 -0.00252 1.95974 A9 2.01023 -0.00183 0.00000 -0.00755 -0.00754 2.00269 A10 2.12337 0.00090 0.00000 0.00367 0.00367 2.12705 A11 2.14956 0.00093 0.00000 0.00388 0.00388 2.15343 A12 1.92981 -0.00027 0.00000 -0.00113 -0.00113 1.92867 A13 2.14564 -0.00016 0.00000 -0.00129 -0.00129 2.14435 A14 2.20772 0.00043 0.00000 0.00241 0.00241 2.21013 A15 1.96745 -0.00070 0.00000 -0.00286 -0.00287 1.96458 A16 1.90700 -0.00013 0.00000 -0.00340 -0.00340 1.90360 A17 1.84983 0.00058 0.00000 0.00572 0.00572 1.85555 A18 1.92221 0.00047 0.00000 0.00161 0.00161 1.92381 A19 1.91647 0.00006 0.00000 0.00144 0.00144 1.91792 A20 1.89859 -0.00029 0.00000 -0.00245 -0.00245 1.89615 A21 1.92119 0.00001 0.00000 -0.00268 -0.00271 1.91848 A22 1.92370 -0.00063 0.00000 -0.00648 -0.00651 1.91719 A23 1.86440 0.00052 0.00000 0.00700 0.00701 1.87141 A24 1.91516 -0.00005 0.00000 -0.00292 -0.00294 1.91222 A25 1.91163 -0.00031 0.00000 0.00025 0.00025 1.91189 A26 1.92723 0.00047 0.00000 0.00509 0.00509 1.93232 A27 1.94406 0.00040 0.00000 0.00080 0.00079 1.94485 A28 1.93430 -0.00111 0.00000 -0.00869 -0.00869 1.92562 A29 1.88282 0.00033 0.00000 0.00403 0.00404 1.88685 A30 1.90901 0.00045 0.00000 0.00079 0.00078 1.90979 A31 1.90382 -0.00035 0.00000 0.00038 0.00037 1.90418 A32 1.88862 0.00027 0.00000 0.00292 0.00293 1.89155 A33 1.91899 0.00035 0.00000 0.00281 0.00281 1.92179 A34 1.93020 -0.00034 0.00000 -0.00304 -0.00303 1.92717 A35 1.93257 0.00008 0.00000 0.00081 0.00080 1.93337 A36 1.89841 -0.00009 0.00000 -0.00120 -0.00120 1.89722 A37 1.89325 -0.00002 0.00000 0.00170 0.00169 1.89494 A38 1.88953 0.00001 0.00000 -0.00108 -0.00108 1.88844 A39 1.98287 0.00022 0.00000 0.00103 0.00102 1.98389 A40 2.13324 0.00093 0.00000 0.00372 0.00371 2.13695 A41 2.16676 -0.00114 0.00000 -0.00455 -0.00456 2.16220 A42 1.92869 -0.00016 0.00000 -0.00090 -0.00090 1.92778 A43 2.11296 -0.00021 0.00000 -0.00130 -0.00130 2.11166 A44 2.24124 0.00037 0.00000 0.00228 0.00228 2.24352 A45 1.99036 0.00039 0.00000 0.00166 0.00166 1.99203 A46 2.08556 -0.00012 0.00000 -0.00052 -0.00053 2.08503 A47 2.20715 -0.00027 0.00000 -0.00111 -0.00111 2.20604 A48 2.11470 -0.00032 0.00000 -0.00134 -0.00134 2.11336 A49 2.09345 -0.00008 0.00000 -0.00037 -0.00037 2.09308 A50 2.07503 0.00040 0.00000 0.00171 0.00171 2.07674 A51 2.10851 -0.00025 0.00000 -0.00100 -0.00101 2.10751 A52 2.09567 0.00036 0.00000 0.00198 0.00198 2.09765 A53 2.07882 -0.00011 0.00000 -0.00093 -0.00093 2.07789 A54 2.09188 -0.00045 0.00000 -0.00191 -0.00191 2.08997 A55 2.10216 -0.00025 0.00000 -0.00199 -0.00199 2.10017 A56 2.08910 0.00070 0.00000 0.00391 0.00391 2.09301 A57 2.09458 -0.00036 0.00000 -0.00150 -0.00150 2.09307 A58 2.09797 -0.00062 0.00000 -0.00252 -0.00252 2.09545 A59 2.09063 0.00098 0.00000 0.00402 0.00403 2.09466 A60 2.09347 -0.00069 0.00000 -0.00301 -0.00301 2.09046 A61 2.08903 0.00072 0.00000 0.00387 0.00387 2.09290 A62 2.10068 -0.00003 0.00000 -0.00085 -0.00086 2.09982 A63 2.10678 0.00002 0.00000 0.00020 0.00020 2.10697 A64 2.08043 0.00036 0.00000 0.00221 0.00221 2.08264 A65 2.09596 -0.00038 0.00000 -0.00241 -0.00241 2.09355 A66 2.10358 0.00073 0.00000 0.00288 0.00288 2.10646 A67 2.13583 -0.00024 0.00000 -0.00102 -0.00102 2.13481 A68 2.04359 -0.00049 0.00000 -0.00183 -0.00183 2.04176 A69 2.09236 0.00002 0.00000 0.00014 0.00013 2.09250 A70 2.08746 0.00031 0.00000 0.00192 0.00192 2.08938 A71 2.10334 -0.00033 0.00000 -0.00203 -0.00203 2.10130 A72 2.07182 -0.00047 0.00000 -0.00186 -0.00186 2.06996 A73 2.07422 0.00008 0.00000 0.00034 0.00034 2.07456 A74 2.13715 0.00039 0.00000 0.00152 0.00152 2.13866 A75 2.06415 -0.00028 0.00000 -0.00135 -0.00135 2.06280 A76 2.09424 0.00047 0.00000 0.00274 0.00274 2.09698 A77 2.12480 -0.00019 0.00000 -0.00139 -0.00139 2.12341 A78 2.07865 0.00004 0.00000 0.00018 0.00018 2.07883 A79 2.12529 -0.00027 0.00000 -0.00165 -0.00165 2.12364 A80 2.07925 0.00023 0.00000 0.00146 0.00146 2.08071 A81 2.07981 -0.00033 0.00000 -0.00136 -0.00136 2.07845 A82 2.05290 0.00002 0.00000 0.00002 0.00002 2.05291 A83 2.15047 0.00031 0.00000 0.00134 0.00134 2.15181 A84 3.13959 0.00008 0.00000 0.00485 0.00485 3.14444 A85 3.14457 -0.00011 0.00000 -0.00637 -0.00637 3.13820 D1 -0.00123 -0.00002 0.00000 -0.00228 -0.00229 -0.00352 D2 3.11466 0.00007 0.00000 0.00607 0.00609 3.12076 D3 0.00742 0.00002 0.00000 0.00136 0.00136 0.00878 D4 -3.11022 -0.00005 0.00000 -0.00172 -0.00171 -3.11194 D5 1.17304 0.00068 0.00000 0.04362 0.04363 1.21666 D6 -0.94187 0.00114 0.00000 0.05322 0.05320 -0.88866 D7 -3.03606 0.00062 0.00000 0.04653 0.04654 -2.98952 D8 0.00367 0.00000 0.00000 -0.00019 -0.00019 0.00348 D9 3.10638 -0.00002 0.00000 0.00044 0.00044 3.10682 D10 -0.00550 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-0.00147 0.00989 D29 3.13798 0.00002 0.00000 0.00061 0.00062 3.13860 D30 0.87194 0.00076 0.00000 0.05395 0.05395 0.92589 D31 2.99195 -0.00005 0.00000 0.04227 0.04227 3.03422 D32 -1.17297 0.00030 0.00000 0.04687 0.04687 -1.12611 D33 3.00668 0.00044 0.00000 0.04874 0.04874 3.05541 D34 -1.15650 -0.00036 0.00000 0.03706 0.03706 -1.11945 D35 0.96176 -0.00001 0.00000 0.04166 0.04165 1.00341 D36 -1.18614 0.00043 0.00000 0.04763 0.04763 -1.13851 D37 0.93387 -0.00038 0.00000 0.03595 0.03595 0.96981 D38 3.05213 -0.00003 0.00000 0.04055 0.04055 3.09267 D39 -1.03220 -0.00039 0.00000 -0.02179 -0.02178 -1.05398 D40 1.09747 -0.00031 0.00000 -0.02630 -0.02629 1.07119 D41 -3.12107 -0.00042 0.00000 -0.02528 -0.02527 3.13684 D42 3.13249 0.00003 0.00000 -0.01238 -0.01239 3.12010 D43 -1.02102 0.00011 0.00000 -0.01689 -0.01690 -1.03792 D44 1.04362 0.00001 0.00000 -0.01587 -0.01589 1.02774 D45 1.02362 0.00015 0.00000 -0.01405 -0.01405 1.00957 D46 -3.12989 0.00023 0.00000 -0.01857 -0.01856 3.13473 D47 -1.06524 0.00012 0.00000 -0.01755 -0.01755 -1.08280 D48 -0.02402 0.00000 0.00000 0.02087 0.02088 -0.00315 D49 3.13876 -0.00002 0.00000 0.01909 0.01909 -3.12533 D50 2.05626 0.00014 0.00000 0.02183 0.02184 2.07810 D51 -1.06414 0.00012 0.00000 0.02005 0.02005 -1.04408 D52 -2.11596 0.00018 0.00000 0.02161 0.02160 -2.09436 D53 1.04683 0.00016 0.00000 0.01982 0.01981 1.06664 D54 0.99416 -0.00029 0.00000 0.00241 0.00241 0.99657 D55 3.09096 -0.00038 0.00000 0.00079 0.00079 3.09175 D56 -1.09771 -0.00054 0.00000 -0.00202 -0.00203 -1.09974 D57 -1.15008 0.00054 0.00000 0.01233 0.01234 -1.13774 D58 0.94672 0.00045 0.00000 0.01071 0.01072 0.95744 D59 3.04123 0.00029 0.00000 0.00790 0.00790 3.04913 D60 3.07053 0.00015 0.00000 0.00813 0.00813 3.07866 D61 -1.11585 0.00006 0.00000 0.00651 0.00650 -1.10935 D62 0.97866 -0.00010 0.00000 0.00369 0.00369 0.98235 D63 2.37697 0.00007 0.00000 0.02200 0.02200 2.39897 D64 -0.79307 0.00020 0.00000 0.03135 0.03134 -0.76172 D65 -1.75618 0.00014 0.00000 0.01774 0.01774 -1.73844 D66 1.35696 0.00027 0.00000 0.02709 0.02709 1.38405 D67 0.31586 0.00014 0.00000 0.02033 0.02034 0.33619 D68 -2.85418 0.00027 0.00000 0.02968 0.02968 -2.82450 D69 -0.01204 -0.00001 0.00000 -0.00028 -0.00029 -0.01233 D70 -3.13743 -0.00005 0.00000 -0.00255 -0.00255 -3.13998 D71 3.10336 0.00005 0.00000 0.00302 0.00302 3.10638 D72 -0.02203 0.00002 0.00000 0.00076 0.00076 -0.02127 D73 2.84289 -0.00001 0.00000 -0.00012 -0.00011 2.84278 D74 -0.30290 0.00001 0.00000 0.00128 0.00128 -0.30162 D75 -0.31570 0.00003 0.00000 0.00228 0.00228 -0.31343 D76 2.82169 0.00005 0.00000 0.00367 0.00367 2.82536 D77 3.12498 0.00004 0.00000 0.00201 0.00201 3.12700 D78 -0.03731 0.00009 0.00000 0.00452 0.00453 -0.03279 D79 -0.01245 0.00002 0.00000 0.00064 0.00063 -0.01182 D80 3.10844 0.00007 0.00000 0.00315 0.00315 3.11159 D81 -3.12799 -0.00005 0.00000 -0.00228 -0.00228 -3.13027 D82 0.00774 -0.00007 0.00000 -0.00349 -0.00349 0.00425 D83 0.00950 -0.00002 0.00000 -0.00093 -0.00093 0.00857 D84 -3.13796 -0.00005 0.00000 -0.00213 -0.00213 -3.14009 D85 0.00644 0.00001 0.00000 0.00035 0.00035 0.00679 D86 3.13831 0.00002 0.00000 0.00103 0.00103 3.13935 D87 -3.11464 -0.00005 0.00000 -0.00217 -0.00217 -3.11682 D88 0.01723 -0.00003 0.00000 -0.00149 -0.00149 0.01574 D89 3.14143 -0.00002 0.00000 -0.00108 -0.00108 3.14035 D90 0.00265 -0.00002 0.00000 -0.00106 -0.00106 0.00160 D91 0.00949 -0.00004 0.00000 -0.00173 -0.00173 0.00775 D92 -3.12929 -0.00004 0.00000 -0.00171 -0.00171 -3.13099 D93 3.13886 0.00002 0.00000 0.00080 0.00079 3.13965 D94 -0.00076 0.00005 0.00000 0.00207 0.00207 0.00131 D95 -0.00556 0.00002 0.00000 0.00077 0.00077 -0.00479 D96 3.13800 0.00005 0.00000 0.00204 0.00204 3.14005 D97 -0.00059 0.00001 0.00000 0.00023 0.00023 -0.00037 D98 -3.13627 0.00003 0.00000 0.00143 0.00143 -3.13484 D99 3.13901 -0.00002 0.00000 -0.00105 -0.00105 3.13796 D100 0.00334 0.00000 0.00000 0.00015 0.00015 0.00349 D101 -3.12329 -0.00002 0.00000 -0.00155 -0.00155 -3.12484 D102 0.01154 0.00009 0.00000 0.00354 0.00354 0.01508 D103 -0.00180 -0.00000 0.00000 0.00015 0.00015 -0.00166 D104 3.13303 0.00011 0.00000 0.00523 0.00524 3.13827 D105 -0.01582 0.00007 0.00000 0.00312 0.00312 -0.01270 D106 3.12174 0.00004 0.00000 0.00161 0.00161 3.12335 D107 -3.13691 0.00003 0.00000 0.00134 0.00134 -3.13557 D108 0.00066 0.00000 0.00000 -0.00017 -0.00017 0.00049 D109 -3.13993 -0.00002 0.00000 -0.00102 -0.00102 -3.14095 D110 0.00179 0.00000 0.00000 -0.00009 -0.00010 0.00169 D111 0.00849 -0.00014 0.00000 -0.00617 -0.00616 0.00232 D112 -3.13298 -0.00012 0.00000 -0.00524 -0.00524 -3.13822 D113 3.14122 0.00003 0.00000 0.00098 0.00098 -3.14098 D114 -0.00179 0.00003 0.00000 0.00142 0.00142 -0.00037 D115 -0.00049 0.00000 0.00000 0.00005 0.00005 -0.00044 D116 3.13968 0.00001 0.00000 0.00049 0.00049 3.14017 D117 -0.00068 -0.00000 0.00000 -0.00006 -0.00007 -0.00075 D118 -3.14119 -0.00002 0.00000 -0.00063 -0.00063 3.14136 D119 -3.14083 -0.00001 0.00000 -0.00051 -0.00051 -3.14134 D120 0.00184 -0.00002 0.00000 -0.00107 -0.00107 0.00077 D121 3.13822 -0.00003 0.00000 -0.00136 -0.00136 3.13686 D122 0.00060 0.00000 0.00000 0.00013 0.00013 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00082 -0.00082 -0.00524 D124 3.14114 0.00001 0.00000 0.00067 0.00067 -3.14137 Item Value Threshold Converged? Maximum Force 0.003770 0.000002 NO RMS Force 0.000559 0.000001 NO Maximum Displacement 0.182421 0.000006 NO RMS Displacement 0.044903 0.000004 NO Predicted change in Energy=-2.575918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992388 7.891748 6.659196 2 9 0 -1.978426 10.854452 2.833326 3 9 0 2.356382 9.371694 -0.055610 4 8 0 1.057374 8.396400 4.465017 5 7 0 1.114970 11.168656 5.104153 6 7 0 2.110521 10.888754 5.976531 7 7 0 2.731956 12.547969 4.583732 8 7 0 -0.496397 7.383974 6.480683 9 7 0 3.799406 4.314732 11.984241 10 6 0 3.053655 11.739263 5.626946 11 6 0 1.509186 12.157965 4.283024 12 6 0 -0.118018 10.411139 5.120004 13 6 0 -0.072646 9.179708 4.176052 14 6 0 -1.369843 8.328937 4.363232 15 6 0 -1.383635 7.113607 3.425730 16 6 0 -1.488016 7.861987 5.790412 17 6 0 -2.199573 7.208410 8.022654 18 6 0 -0.876745 7.012216 7.755885 19 6 0 3.008107 4.771731 11.274289 20 6 0 0.125829 6.445041 8.674890 21 6 0 -0.108883 6.386062 10.052797 22 6 0 0.829935 5.836496 10.907344 23 6 0 2.031509 5.340873 10.391671 24 6 0 2.281345 5.403419 9.018267 25 6 0 1.333594 5.951890 8.171457 26 6 0 0.060870 9.649522 2.729935 27 6 0 1.165830 9.286629 1.963740 28 6 0 1.279846 9.738333 0.660477 29 6 0 0.330074 10.552063 0.069281 30 6 0 -0.776350 10.922999 0.822226 31 6 0 -0.887439 10.468828 2.122827 32 1 0 4.002586 11.783085 6.142934 33 1 0 0.879189 12.557009 3.501187 34 1 0 0.902336 7.985209 5.335176 35 1 0 -2.228223 8.964617 4.136816 36 1 0 -2.745815 6.974656 8.923682 37 1 0 -1.026448 6.787983 10.467110 38 1 0 0.641932 5.796173 11.973920 39 1 0 3.213892 5.020059 8.620479 40 1 0 1.521564 5.996095 7.105990 41 1 0 1.930807 8.654106 2.392399 42 1 0 0.459023 10.884260 -0.953625 43 1 0 -1.553967 11.558440 0.415777 44 1 0 -0.942794 11.067642 4.843512 45 1 0 -0.263108 10.084185 6.148975 46 1 0 -0.497650 6.499551 3.594479 47 1 0 -2.271485 6.504031 3.605343 48 1 0 -1.393228 7.430413 2.381401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.943988 0.000000 3 F 8.711383 5.416187 0.000000 4 O 4.633536 4.233263 4.803612 0.000000 5 N 5.479659 3.850257 5.602975 2.845561 0.000000 6 N 5.957160 5.157557 6.224840 3.099294 1.352963 7 N 7.665250 5.302793 5.635004 4.478152 2.188147 8 N 2.553365 5.248223 7.403547 2.738999 4.337644 9 N 9.342355 12.644782 13.138233 8.984290 10.075617 10 C 7.240410 5.823147 6.195402 4.063244 2.087440 11 C 6.641609 3.995524 5.225399 3.792972 1.344766 12 C 4.120491 2.981030 5.830101 2.422752 1.447184 13 C 4.043481 2.870483 4.883031 1.404998 2.495540 14 C 2.845213 3.014832 5.873522 2.430287 3.845421 15 C 3.694440 3.833881 5.586270 2.946896 5.050104 16 C 1.737471 4.235529 7.157834 2.919123 4.263865 17 C 1.718872 6.345995 9.523385 4.967474 5.931895 18 C 2.540127 6.340983 8.777226 4.060368 5.317386 19 C 8.187767 11.537542 12.245449 7.956744 9.087089 20 C 3.984878 7.615423 9.474296 4.732716 6.003423 21 C 4.700874 8.693818 10.824575 6.051851 6.990000 22 C 6.072970 9.912443 11.619553 6.936022 7.886075 23 C 6.758540 10.178787 11.202622 6.738724 7.922180 24 C 6.290409 9.279704 9.903942 5.584632 7.065314 25 C 4.976354 7.968703 8.968042 4.448553 6.055641 26 C 5.277428 2.370922 3.620197 2.360900 3.009287 27 C 6.425245 3.619474 2.345725 2.657190 3.661530 28 C 7.592528 4.072263 1.343925 4.040397 4.671110 29 C 7.844935 3.613939 2.348359 4.949580 5.132853 30 C 6.940427 2.343972 3.604324 4.797517 4.687466 31 C 5.625904 1.357854 4.058529 3.682812 3.658921 32 H 8.021141 6.898433 6.851770 4.791589 3.129684 33 H 6.835699 3.392742 4.997913 4.274504 2.133687 34 H 4.114685 4.773950 5.753013 0.974829 3.198894 35 H 2.845592 2.309320 6.225814 3.350483 4.119523 36 H 2.455555 7.261827 10.602164 6.030364 6.861785 37 H 4.425316 8.701557 11.351067 6.553963 7.248259 38 H 6.770968 10.770465 12.666225 7.957222 8.733901 39 H 7.114150 9.720671 9.744053 5.772184 7.387507 40 H 4.916186 7.355897 7.961162 3.598843 5.561300 41 H 6.559314 4.507554 2.586270 2.263857 3.787105 42 H 8.878198 4.503670 2.587326 5.992425 6.099821 43 H 7.382003 2.553489 4.504985 5.763154 5.408884 44 H 4.193310 2.271306 6.145096 3.358492 2.076663 45 H 3.537807 3.811713 6.772462 2.725437 2.041280 46 H 4.189799 4.662318 5.451408 2.602685 5.165287 47 H 3.430958 4.428098 6.560734 3.924461 5.955941 48 H 4.590172 3.502961 4.875158 3.358576 5.261074 6 7 8 9 10 6 N 0.000000 7 N 2.253678 0.000000 8 N 4.397007 6.378678 0.000000 9 N 9.064363 11.121743 7.626487 0.000000 10 C 1.317223 1.358599 5.683333 9.802805 0.000000 11 C 2.200106 1.318216 5.625217 11.228097 2.089694 12 C 2.434777 3.602219 3.340411 9.981489 3.475689 13 C 3.305871 4.401952 2.952211 9.981412 4.293038 14 C 4.611760 5.888430 2.477794 10.045633 5.726660 15 C 5.741728 6.914575 3.192652 10.389692 6.777284 16 C 4.705893 6.420488 1.299338 8.882756 5.973840 17 C 6.025650 8.040961 2.304193 7.749535 7.339240 18 C 5.207437 7.330064 1.381669 6.857244 6.505797 19 C 8.141860 10.262051 6.487220 1.157166 8.968894 20 C 5.564775 7.795845 2.466435 5.383789 6.774283 21 C 6.466524 8.714938 3.729074 4.826552 7.631944 22 C 7.174826 9.415392 4.873312 3.506170 8.226189 23 C 7.090747 9.282511 5.085312 2.591274 8.042809 24 C 6.274570 8.420970 4.251797 3.505246 7.227754 25 C 5.458382 7.637764 2.873752 4.826783 6.551857 26 C 4.034495 4.355715 4.417167 11.317191 4.660091 27 C 4.422865 4.466928 5.175507 11.491994 4.795662 28 C 5.502174 5.039306 6.524787 12.805907 5.640561 29 C 6.178911 5.489348 7.199022 13.889089 6.301981 30 C 5.907795 5.394225 6.679911 13.754901 6.198431 31 C 4.900523 4.845503 5.353517 12.533430 5.424488 32 H 2.099389 2.151897 6.301357 9.483588 1.081035 33 H 3.229021 2.145864 6.126167 12.182979 3.148946 34 H 3.209614 4.973023 1.905288 8.128682 4.336615 35 H 5.090339 6.135432 3.315323 10.933243 6.149584 36 H 6.898541 8.938846 3.345993 7.699489 8.197792 37 H 6.842674 9.050810 4.065434 5.630943 8.036765 38 H 8.003737 10.225938 5.830313 3.487751 9.023347 39 H 6.530656 8.555525 4.892143 3.486431 7.357623 40 H 5.055755 7.124176 2.527723 5.640290 6.125264 41 H 4.227523 4.539377 4.921242 10.692299 4.608825 42 H 7.124221 6.212606 8.272470 14.889769 7.125100 43 H 6.693200 6.059716 7.438260 14.661489 6.958388 44 H 3.261666 3.970220 4.055738 10.912390 4.127523 45 H 2.512206 4.182179 2.730493 9.156469 3.743356 46 H 5.633988 6.927650 3.018672 9.676065 6.648102 47 H 6.637040 7.907013 3.491821 10.576136 7.736384 48 H 6.096010 6.932300 4.196496 11.352772 6.991031 11 12 13 14 15 11 C 0.000000 12 C 2.529769 0.000000 13 C 3.373967 1.552265 0.000000 14 C 4.791316 2.544668 1.562552 0.000000 15 C 5.877833 3.917406 2.559384 1.534968 0.000000 16 C 5.450768 2.970609 2.519091 1.506270 2.482476 17 C 7.227574 4.797470 4.817279 3.916044 4.669737 18 C 6.650727 4.367632 4.261432 3.672464 4.360901 19 C 10.280128 8.913518 8.905407 8.920924 9.293635 20 C 7.337552 5.331661 5.268523 4.937255 5.502648 21 C 8.320054 6.366614 6.507066 6.142958 6.787660 22 C 9.181719 7.437693 7.569809 7.340074 7.906039 23 C 9.168486 7.623551 7.602503 7.539217 7.958022 24 C 8.285086 6.784589 6.576373 6.599938 6.901687 25 C 7.325716 5.594948 5.325372 5.240373 5.590603 26 C 3.286639 2.514854 1.526370 2.541367 3.000265 27 C 3.706958 3.588146 2.537632 3.619996 3.655026 28 C 4.362346 4.721660 3.807960 4.766303 4.650800 29 C 4.660993 5.072519 4.348690 5.125429 5.101522 30 C 4.327347 4.377933 3.844790 4.429460 4.653869 31 C 3.641901 3.094900 2.557625 3.135484 3.633356 32 H 3.133185 4.461839 5.220510 6.630346 7.628801 33 H 1.080463 2.867010 3.573177 4.865990 5.895481 34 H 4.345940 2.640561 1.928986 2.495120 3.103439 35 H 4.918036 2.740812 2.166637 1.091866 2.155276 36 H 8.155210 5.760443 5.877761 4.952280 5.665890 37 H 8.573743 6.522579 6.797610 6.304743 7.057949 38 H 10.018703 8.297686 8.530280 8.269504 8.883136 39 H 8.524626 7.240076 6.917872 7.076966 7.246076 40 H 6.777753 5.111261 4.611013 4.617912 4.820096 41 H 4.003655 3.837275 2.733405 3.858006 3.798215 42 H 5.490688 6.119296 5.431551 6.176034 6.065638 43 H 4.969702 5.050545 4.689599 5.103528 5.370789 44 H 2.741379 1.089816 2.183336 2.813103 4.223605 45 H 3.305051 1.089372 2.178711 2.737634 4.182819 46 H 6.043107 4.215669 2.775265 2.167568 1.091104 47 H 6.835181 4.711381 3.509964 2.172011 1.091843 48 H 5.864293 4.243918 2.832797 2.176131 1.091367 16 17 18 19 20 16 C 0.000000 17 C 2.432361 0.000000 18 C 2.226847 1.363646 0.000000 19 C 7.735484 6.605337 5.700089 0.000000 20 C 3.596170 2.532911 1.473571 4.226627 0.000000 21 C 4.716809 3.027990 2.501497 3.716684 1.398999 22 C 5.971474 4.402443 3.771839 2.452103 2.418666 23 C 6.317804 5.196344 4.265993 1.434114 2.792515 24 C 5.538202 4.932329 3.762362 2.452927 2.418498 25 C 4.156841 3.752900 2.486482 3.718109 1.398334 26 C 3.867926 6.251520 5.752798 10.270591 6.753918 27 C 4.869900 7.235701 6.549352 10.510215 7.361777 28 C 6.123559 8.526929 7.901102 11.845127 8.741186 29 C 6.578245 8.990843 8.548146 12.889387 9.537601 30 C 5.878702 8.226171 7.961151 12.704560 9.084622 31 C 4.539548 6.867312 6.609056 11.462175 7.755456 32 H 6.756183 7.932703 7.012181 8.745221 7.066453 33 H 5.734758 7.650487 7.206281 11.205533 8.043065 34 H 2.436433 4.177055 3.157796 7.073456 3.758825 35 H 2.120868 4.264366 4.328513 9.795049 5.699468 36 H 3.490959 1.079293 2.204219 6.594381 2.930654 37 H 4.820584 2.743784 2.724597 4.581970 2.158102 38 H 6.858574 5.067649 4.645100 2.671656 3.401616 39 H 6.180111 5.869572 4.631363 2.673335 3.401421 40 H 3.777548 4.019558 2.684540 4.591688 2.147342 41 H 4.884906 7.130908 6.272570 9.753020 6.899827 42 H 7.642456 10.057514 9.624581 13.906212 10.607826 43 H 6.523406 8.786589 8.660483 13.593352 9.858068 44 H 3.386755 5.155590 4.993271 9.828683 6.098348 45 H 2.562642 3.940895 3.520753 8.074148 4.446896 46 H 2.767522 4.796640 4.209969 8.617145 5.118816 47 H 2.689311 4.473695 4.408010 9.470358 5.608110 48 H 3.437528 5.702913 5.415416 10.272478 6.548778 21 22 23 24 25 21 C 0.000000 22 C 1.383348 0.000000 23 C 2.405938 1.398335 0.000000 24 C 2.783708 2.421314 1.397343 0.000000 25 C 2.410122 2.784253 2.406195 1.384247 0.000000 26 C 8.018934 9.055421 9.008334 7.905885 6.700931 27 C 8.687406 9.591887 9.346037 8.129578 7.048715 28 C 10.068861 10.973834 10.705082 9.468217 8.411591 29 C 10.826765 11.830048 11.687733 10.507156 9.370907 30 C 10.306927 11.408867 11.428844 10.343613 9.120032 31 C 8.953187 10.078472 10.158245 9.123960 7.869030 32 H 7.830650 8.253922 7.964861 7.206271 6.726162 33 H 9.054307 10.000944 10.043865 9.142103 8.102191 34 H 5.082891 5.972542 5.816845 4.704515 3.516370 35 H 6.792598 8.060863 8.390474 7.539688 6.167771 36 H 2.928268 4.244563 5.258048 5.267834 4.272409 37 H 1.084029 2.131969 3.383921 3.867513 3.396891 38 H 2.145322 1.083769 2.154468 3.402619 3.867992 39 H 3.867600 3.402876 2.153618 1.083902 2.146031 40 H 3.390296 3.867055 3.388961 2.141340 1.082824 41 H 8.245366 9.036323 8.658869 7.388638 6.407507 42 H 11.903681 12.895738 12.724684 11.523849 10.409624 43 H 11.032403 12.185918 12.289517 11.251521 9.996098 44 H 7.053315 8.202287 8.510254 7.739966 6.513684 45 H 5.379566 6.471451 6.764964 6.051169 4.869882 46 H 6.471004 7.461911 7.344454 6.192075 4.960053 47 H 6.801502 7.961383 8.119294 7.158167 5.843873 48 H 7.847964 8.954034 8.958762 7.852336 6.568587 26 27 28 29 30 26 C 0.000000 27 C 1.392725 0.000000 28 C 2.403424 1.384027 0.000000 29 C 2.822433 2.426681 1.383378 0.000000 30 C 2.441727 2.784389 2.378558 1.388774 0.000000 31 C 1.392527 2.374618 2.714629 2.388790 1.382091 32 H 5.633630 5.634283 6.453810 7.203612 7.203327 33 H 3.117363 3.625091 4.021827 4.012395 3.547905 34 H 3.203949 3.623494 5.006872 5.886074 5.640506 35 H 2.772789 4.042963 4.999012 5.060604 4.114572 36 H 7.307181 8.311858 9.598146 10.032913 9.225063 37 H 8.320730 9.129984 10.497314 11.141063 10.496889 38 H 10.031809 10.614210 11.997564 12.823266 12.355409 39 H 8.128468 8.167641 9.453268 10.585011 10.563119 40 H 5.884812 6.115300 7.457037 8.467098 8.309060 41 H 2.145099 1.081214 2.144493 3.400215 3.865490 42 H 3.905344 3.400444 2.142948 1.083199 2.163630 43 H 3.406903 3.867118 3.376857 2.163900 1.083362 44 H 2.735985 3.988908 4.919855 4.967826 4.027327 45 H 3.461752 4.493790 5.711736 6.126455 5.416759 46 H 3.313864 3.632393 4.717792 5.434611 5.227805 47 H 4.012522 4.717293 5.634261 5.971466 5.432168 48 H 2.675878 3.188849 3.928536 4.249749 3.874238 31 32 33 34 35 31 C 0.000000 32 H 6.465360 0.000000 33 H 3.062899 4.163340 0.000000 34 H 4.437436 4.968691 4.925993 0.000000 35 H 2.848948 7.126799 4.792214 3.492236 0.000000 36 H 7.868572 8.740393 8.585265 5.216090 5.209792 37 H 9.121129 8.303055 9.243224 5.611622 6.801075 38 H 11.009846 9.007636 10.842158 6.995184 8.927319 39 H 9.419632 7.245605 9.405509 4.992857 8.079566 40 H 7.116217 6.369632 7.513511 2.734191 5.629300 41 H 3.362795 5.305591 4.191415 3.188278 4.520724 42 H 3.383799 7.982849 4.777026 6.939023 6.067859 43 H 2.132026 7.982862 4.054275 6.557583 4.585703 44 H 2.786354 5.163056 2.709183 3.625967 2.564071 45 H 4.092384 4.591562 3.798747 2.535001 3.027193 46 H 4.251217 7.393408 6.212663 2.682753 3.060321 47 H 4.453432 8.583225 6.824671 3.906321 2.517701 48 H 3.091059 7.887313 5.718373 3.781825 2.476385 36 37 38 39 40 36 H 0.000000 37 H 2.318026 0.000000 38 H 4.708462 2.457164 0.000000 39 H 6.279370 4.951371 4.296847 0.000000 40 H 4.740476 4.291454 4.950804 2.471902 0.000000 41 H 8.206644 8.799360 10.081395 7.324042 5.426826 42 H 11.095818 12.223718 13.894009 11.560347 9.485807 43 H 9.737352 11.138439 13.100243 11.523890 9.228083 44 H 6.054024 7.067342 9.007911 8.253289 6.075562 45 H 4.850980 5.485793 7.289453 6.621422 4.562172 46 H 5.803479 6.898977 8.485778 6.420679 4.081838 47 H 5.360149 6.979584 8.889439 7.579124 5.186496 48 H 6.696167 8.119479 9.941279 8.121666 5.733674 41 42 43 44 45 41 H 0.000000 42 H 4.282010 0.000000 43 H 4.948317 2.526243 0.000000 44 H 4.482265 5.967036 4.496583 0.000000 45 H 4.579329 7.183907 6.058821 1.770140 0.000000 46 H 3.461865 6.389534 6.067314 4.756647 4.407954 47 H 4.873738 6.886674 6.019569 4.911723 4.829197 48 H 3.542140 5.146095 4.574945 4.415237 4.744923 46 47 48 46 H 0.000000 47 H 1.773874 0.000000 48 H 1.772038 1.768490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2304111 0.0729467 0.0657116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0138493560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-4967.chk" B after Tr= 0.033517 -0.013209 0.016756 Rot= 1.000000 0.000504 0.000363 -0.000624 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2852 2394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2807 2688. Error on total polarization charges = 0.00886 SCF Done: E(RCAM-B3LYP) = -1794.77350889 A.U. after 11 cycles NFock= 11 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 0.000732095 -0.000344044 -0.000402756 2 9 -0.000116129 -0.000484435 -0.000138218 3 9 0.000665059 -0.000247191 -0.000375551 4 8 0.002123263 0.001966852 -0.002703524 5 7 0.002212607 0.000524654 0.000774100 6 7 -0.000318986 -0.000993525 0.001053689 7 7 0.000682779 0.001132896 -0.000452851 8 7 -0.000883434 -0.000884860 0.001148471 9 7 -0.000128331 -0.000149359 0.000127741 10 6 -0.001971929 -0.000085334 -0.001307000 11 6 -0.000169665 -0.000406064 0.000460695 12 6 -0.000405496 -0.000120408 -0.000431582 13 6 -0.000178296 0.000220018 0.000119800 14 6 0.000518907 -0.000017891 -0.000454702 15 6 -0.000275328 -0.000006117 -0.000075688 16 6 -0.002089140 0.000969699 0.000078914 17 6 0.000393138 0.000027131 -0.000172179 18 6 0.000118387 -0.000215153 0.000677500 19 6 0.000388379 0.000234843 -0.000179674 20 6 0.000180481 -0.000088509 0.000000004 21 6 -0.000103220 0.000081715 -0.000229069 22 6 0.000320041 -0.000165700 0.000050927 23 6 -0.000446883 0.000013012 0.000054743 24 6 0.000261810 -0.000163457 0.000198943 25 6 -0.000378961 0.000215423 0.000068736 26 6 -0.000020794 -0.000332491 0.000270976 27 6 -0.000106356 -0.000172415 0.000097765 28 6 -0.000990123 0.000369324 0.000718735 29 6 0.000383408 -0.000126528 -0.000257724 30 6 -0.000088850 -0.000000095 0.000099465 31 6 -0.000298045 -0.000037547 0.000161794 32 1 -0.000165488 -0.000049569 -0.000062749 33 1 0.000259444 0.000189157 0.000045474 34 1 -0.000412088 -0.001112801 0.001253961 35 1 -0.000150233 0.000157833 -0.000137911 36 1 -0.000013527 0.000040602 -0.000084242 37 1 0.000017796 -0.000030775 -0.000018950 38 1 0.000007902 -0.000001447 -0.000064055 39 1 -0.000076415 0.000025934 0.000031245 40 1 0.000078184 -0.000103365 0.000021342 41 1 0.000091523 -0.000059010 0.000056244 42 1 -0.000093924 0.000031800 0.000040088 43 1 0.000025172 0.000002858 -0.000041511 44 1 0.000355331 0.000250751 0.000044304 45 1 0.000176878 0.000002781 -0.000137706 46 1 -0.000019691 -0.000000365 0.000001862 47 1 -0.000065805 -0.000085574 -0.000005168 48 1 -0.000025448 0.000026746 0.000075292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703524 RMS 0.000589718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398477 RMS 0.000495485 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.20D-04 DEPred=-2.58D-04 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.91D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00215 0.00267 0.00303 0.00487 0.00693 Eigenvalues --- 0.01058 0.01114 0.01251 0.01314 0.01480 Eigenvalues --- 0.01626 0.01647 0.01688 0.01715 0.01811 Eigenvalues --- 0.02035 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02205 0.02212 0.02213 0.02222 0.02237 Eigenvalues --- 0.02243 0.02245 0.02259 0.02268 0.02272 Eigenvalues --- 0.02273 0.02287 0.02298 0.02302 0.02384 Eigenvalues --- 0.02480 0.02539 0.02574 0.04177 0.04378 Eigenvalues --- 0.04661 0.05113 0.05377 0.05553 0.05605 Eigenvalues --- 0.05817 0.06598 0.07264 0.09545 0.12739 Eigenvalues --- 0.15398 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16421 Eigenvalues --- 0.17230 0.17636 0.18829 0.21984 0.22117 Eigenvalues --- 0.22371 0.22860 0.23420 0.23523 0.23653 Eigenvalues --- 0.23812 0.24385 0.24515 0.24723 0.24992 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26138 0.27424 0.28967 0.29230 Eigenvalues --- 0.30565 0.31113 0.32773 0.33993 0.34543 Eigenvalues --- 0.34657 0.34686 0.34714 0.34821 0.34983 Eigenvalues --- 0.35364 0.35473 0.35533 0.35545 0.35579 Eigenvalues --- 0.35623 0.35648 0.35843 0.35909 0.36044 Eigenvalues --- 0.36173 0.38311 0.40305 0.42158 0.42791 Eigenvalues --- 0.43312 0.43526 0.44466 0.46063 0.46148 Eigenvalues --- 0.46958 0.47085 0.47181 0.47220 0.47423 Eigenvalues --- 0.48242 0.48420 0.48599 0.50006 0.51725 Eigenvalues --- 0.52335 0.53240 0.54129 0.56057 0.59426 Eigenvalues --- 0.62553 0.64931 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.11159647D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91244 0.08756 Iteration 1 RMS(Cart)= 0.06556727 RMS(Int)= 0.00071609 Iteration 2 RMS(Cart)= 0.00133585 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28334 -0.00075 0.00012 -0.00240 -0.00228 3.28107 R2 3.24820 0.00013 0.00016 -0.00120 -0.00104 3.24716 R3 2.56597 -0.00012 0.00018 -0.00164 -0.00146 2.56451 R4 2.53965 0.00080 -0.00043 0.00445 0.00402 2.54367 R5 2.65506 0.00060 -0.00039 0.00405 0.00367 2.65873 R6 1.84216 0.00165 -0.00018 0.00350 0.00332 1.84548 R7 2.55673 -0.00088 -0.00020 0.00061 0.00041 2.55714 R8 2.54124 0.00013 0.00040 -0.00312 -0.00272 2.53852 R9 2.73478 0.00061 -0.00045 0.00473 0.00427 2.73905 R10 2.48919 0.00002 -0.00004 0.00031 0.00027 2.48946 R11 2.56738 -0.00004 -0.00004 0.00031 0.00026 2.56764 R12 2.49107 -0.00053 -0.00053 0.00386 0.00333 2.49440 R13 2.45539 0.00101 -0.00009 0.00172 0.00164 2.45703 R14 2.61098 0.00020 -0.00008 0.00095 0.00087 2.61184 R15 2.18673 0.00005 -0.00008 0.00068 0.00060 2.18733 R16 2.04286 -0.00018 -0.00008 0.00036 0.00028 2.04313 R17 2.04178 -0.00011 0.00003 -0.00046 -0.00043 2.04135 R18 2.93336 0.00032 0.00004 0.00045 0.00048 2.93384 R19 2.05945 -0.00013 0.00013 -0.00131 -0.00118 2.05827 R20 2.05861 -0.00015 0.00007 -0.00083 -0.00076 2.05785 R21 2.95279 0.00169 0.00022 0.00221 0.00244 2.95523 R22 2.88442 -0.00097 -0.00016 -0.00073 -0.00089 2.88353 R23 2.90067 0.00006 -0.00000 0.00014 0.00014 2.90081 R24 2.84644 0.00154 0.00005 0.00272 0.00276 2.84920 R25 2.06333 0.00024 0.00011 -0.00046 -0.00035 2.06298 R26 2.06189 -0.00002 -0.00004 0.00029 0.00025 2.06214 R27 2.06328 0.00010 0.00007 -0.00042 -0.00034 2.06294 R28 2.06239 -0.00006 -0.00001 -0.00005 -0.00005 2.06233 R29 2.57692 -0.00045 -0.00002 -0.00049 -0.00050 2.57642 R30 2.03957 -0.00007 -0.00004 0.00021 0.00017 2.03974 R31 2.78465 0.00017 0.00002 0.00017 0.00019 2.78483 R32 2.71008 0.00011 0.00015 -0.00103 -0.00089 2.70919 R33 2.64372 -0.00011 -0.00015 0.00112 0.00097 2.64469 R34 2.64247 -0.00014 -0.00018 0.00131 0.00112 2.64359 R35 2.61415 0.00020 0.00003 0.00004 0.00007 2.61422 R36 2.04852 -0.00003 0.00005 -0.00050 -0.00044 2.04808 R37 2.64247 -0.00026 -0.00015 0.00085 0.00070 2.64317 R38 2.04803 -0.00006 0.00001 -0.00022 -0.00020 2.04782 R39 2.64060 -0.00015 -0.00012 0.00077 0.00065 2.64125 R40 2.61585 0.00024 0.00004 -0.00005 -0.00001 2.61584 R41 2.04828 -0.00009 -0.00001 -0.00011 -0.00012 2.04816 R42 2.04624 -0.00001 0.00001 -0.00010 -0.00009 2.04615 R43 2.63187 -0.00033 -0.00009 0.00025 0.00016 2.63203 R44 2.63149 -0.00010 -0.00001 -0.00006 -0.00007 2.63143 R45 2.61543 -0.00022 0.00003 -0.00057 -0.00054 2.61489 R46 2.04320 0.00012 0.00003 -0.00001 0.00002 2.04322 R47 2.61421 -0.00008 0.00003 -0.00033 -0.00030 2.61390 R48 2.62440 0.00019 0.00003 -0.00000 0.00003 2.62444 R49 2.04695 -0.00004 -0.00001 0.00002 0.00001 2.04696 R50 2.61177 0.00004 -0.00003 0.00034 0.00031 2.61209 R51 2.04726 -0.00000 0.00002 -0.00016 -0.00014 2.04712 A1 1.56126 0.00059 -0.00006 0.00195 0.00188 1.56314 A2 1.86590 0.00013 0.00071 -0.00536 -0.00465 1.86125 A3 1.90732 0.00078 0.00019 0.00041 0.00059 1.90791 A4 2.10781 -0.00024 -0.00051 0.00365 0.00314 2.11095 A5 2.26729 -0.00053 0.00032 -0.00388 -0.00357 2.26372 A6 1.79482 -0.00143 -0.00058 0.00087 0.00029 1.79511 A7 1.79127 -0.00126 -0.00037 -0.00031 -0.00068 1.79059 A8 1.95974 0.00086 0.00022 0.00069 0.00091 1.96065 A9 2.00269 0.00162 0.00066 -0.00092 -0.00026 2.00243 A10 2.12705 -0.00086 -0.00032 0.00019 -0.00013 2.12691 A11 2.15343 -0.00076 -0.00034 0.00072 0.00038 2.15381 A12 1.92867 0.00029 0.00010 -0.00004 0.00006 1.92874 A13 2.14435 0.00016 0.00011 -0.00013 -0.00002 2.14433 A14 2.21013 -0.00045 -0.00021 0.00013 -0.00008 2.21005 A15 1.96458 0.00089 0.00025 0.00049 0.00074 1.96533 A16 1.90360 -0.00049 0.00030 -0.00338 -0.00308 1.90051 A17 1.85555 -0.00037 -0.00050 0.00143 0.00092 1.85647 A18 1.92381 0.00016 -0.00014 0.00368 0.00354 1.92735 A19 1.91792 -0.00039 -0.00013 -0.00113 -0.00126 1.91666 A20 1.89615 0.00018 0.00021 -0.00128 -0.00106 1.89508 A21 1.91848 -0.00061 0.00024 -0.00186 -0.00162 1.91686 A22 1.91719 0.00186 0.00057 0.00617 0.00675 1.92394 A23 1.87141 -0.00085 -0.00061 -0.00103 -0.00164 1.86977 A24 1.91222 -0.00028 0.00026 -0.00128 -0.00102 1.91120 A25 1.91189 0.00120 -0.00002 0.00174 0.00171 1.91360 A26 1.93232 -0.00133 -0.00045 -0.00375 -0.00419 1.92813 A27 1.94485 -0.00053 -0.00007 0.00231 0.00221 1.94706 A28 1.92562 0.00240 0.00076 0.00764 0.00839 1.93401 A29 1.88685 -0.00076 -0.00035 -0.00362 -0.00396 1.88289 A30 1.90979 -0.00086 -0.00007 0.00150 0.00140 1.91119 A31 1.90418 0.00046 -0.00003 -0.00343 -0.00346 1.90073 A32 1.89155 -0.00073 -0.00026 -0.00481 -0.00505 1.88650 A33 1.92179 0.00001 -0.00025 0.00209 0.00185 1.92364 A34 1.92717 0.00006 0.00027 -0.00193 -0.00166 1.92550 A35 1.93337 -0.00008 -0.00007 0.00024 0.00017 1.93354 A36 1.89722 -0.00003 0.00011 -0.00093 -0.00083 1.89639 A37 1.89494 0.00003 -0.00015 0.00134 0.00119 1.89613 A38 1.88844 -0.00000 0.00009 -0.00083 -0.00074 1.88771 A39 1.98389 -0.00101 -0.00009 -0.00168 -0.00178 1.98211 A40 2.13695 -0.00070 -0.00033 0.00068 0.00034 2.13729 A41 2.16220 0.00170 0.00040 0.00084 0.00122 2.16342 A42 1.92778 0.00015 0.00008 -0.00051 -0.00044 1.92735 A43 2.11166 -0.00014 0.00011 -0.00128 -0.00116 2.11049 A44 2.24352 -0.00002 -0.00020 0.00179 0.00159 2.24511 A45 1.99203 -0.00061 -0.00015 -0.00043 -0.00058 1.99145 A46 2.08503 0.00044 0.00005 0.00079 0.00084 2.08587 A47 2.20604 0.00016 0.00010 -0.00035 -0.00025 2.20580 A48 2.11336 -0.00014 0.00012 -0.00132 -0.00121 2.11216 A49 2.09308 0.00026 0.00003 0.00040 0.00043 2.09351 A50 2.07674 -0.00013 -0.00015 0.00092 0.00077 2.07751 A51 2.10751 0.00007 0.00009 -0.00055 -0.00046 2.10705 A52 2.09765 -0.00004 -0.00017 0.00132 0.00114 2.09879 A53 2.07789 -0.00003 0.00008 -0.00074 -0.00066 2.07723 A54 2.08997 0.00003 0.00017 -0.00132 -0.00116 2.08881 A55 2.10017 -0.00002 0.00017 -0.00147 -0.00130 2.09887 A56 2.09301 -0.00001 -0.00034 0.00280 0.00245 2.09547 A57 2.09307 0.00009 0.00013 -0.00084 -0.00070 2.09237 A58 2.09545 -0.00007 0.00022 -0.00198 -0.00176 2.09369 A59 2.09466 -0.00003 -0.00035 0.00281 0.00246 2.09712 A60 2.09046 0.00000 0.00026 -0.00217 -0.00190 2.08856 A61 2.09290 -0.00000 -0.00034 0.00278 0.00244 2.09534 A62 2.09982 -0.00000 0.00007 -0.00062 -0.00054 2.09928 A63 2.10697 0.00006 -0.00002 0.00032 0.00030 2.10727 A64 2.08264 0.00009 -0.00019 0.00198 0.00179 2.08443 A65 2.09355 -0.00015 0.00021 -0.00231 -0.00209 2.09145 A66 2.10646 -0.00033 -0.00025 0.00132 0.00105 2.10752 A67 2.13481 0.00004 0.00009 -0.00057 -0.00050 2.13431 A68 2.04176 0.00029 0.00016 -0.00059 -0.00044 2.04132 A69 2.09250 -0.00015 -0.00001 -0.00043 -0.00044 2.09205 A70 2.08938 0.00007 -0.00017 0.00163 0.00146 2.09084 A71 2.10130 0.00008 0.00018 -0.00119 -0.00101 2.10029 A72 2.06996 -0.00017 0.00016 -0.00176 -0.00160 2.06836 A73 2.07456 -0.00001 -0.00003 0.00023 0.00020 2.07476 A74 2.13866 0.00017 -0.00013 0.00153 0.00139 2.14006 A75 2.06280 -0.00010 0.00012 -0.00116 -0.00105 2.06175 A76 2.09698 0.00015 -0.00024 0.00247 0.00223 2.09921 A77 2.12341 -0.00005 0.00012 -0.00130 -0.00118 2.12223 A78 2.07883 -0.00005 -0.00002 0.00010 0.00009 2.07892 A79 2.12364 -0.00003 0.00014 -0.00137 -0.00123 2.12241 A80 2.08071 0.00007 -0.00013 0.00127 0.00114 2.08185 A81 2.07845 -0.00005 0.00012 -0.00110 -0.00099 2.07746 A82 2.05291 0.00022 -0.00000 0.00057 0.00056 2.05347 A83 2.15181 -0.00017 -0.00012 0.00056 0.00044 2.15226 A84 3.14444 -0.00033 -0.00042 -0.00904 -0.00946 3.13497 A85 3.13820 0.00030 0.00056 0.00709 0.00764 3.14584 D1 -0.00352 0.00017 0.00020 0.00604 0.00624 0.00272 D2 3.12076 -0.00013 -0.00053 -0.00381 -0.00434 3.11641 D3 0.00878 -0.00011 -0.00012 -0.00412 -0.00424 0.00454 D4 -3.11194 -0.00005 0.00015 -0.00399 -0.00384 -3.11578 D5 1.21666 0.00024 -0.00382 0.04518 0.04136 1.25802 D6 -0.88866 -0.00021 -0.00466 0.04402 0.03937 -0.84930 D7 -2.98952 0.00084 -0.00408 0.04564 0.04156 -2.94796 D8 0.00348 -0.00005 0.00002 -0.00206 -0.00204 0.00144 D9 3.10682 0.00003 -0.00004 0.00216 0.00213 3.10895 D10 -0.00378 -0.00002 -0.00015 0.00151 0.00136 -0.00242 D11 -3.13770 0.00009 -0.00035 0.00561 0.00526 -3.13244 D12 -3.10253 -0.00012 -0.00006 -0.00344 -0.00350 -3.10603 D13 0.04673 -0.00002 -0.00026 0.00066 0.00041 0.04714 D14 -1.58364 0.00026 -0.00048 0.00992 0.00944 -1.57420 D15 2.55862 -0.00019 -0.00068 0.00731 0.00663 2.56525 D16 0.51707 0.00005 -0.00081 0.00974 0.00893 0.52600 D17 1.51088 0.00040 -0.00055 0.01526 0.01471 1.52559 D18 -0.63004 -0.00006 -0.00076 0.01265 0.01189 -0.61814 D19 -2.67159 0.00019 -0.00089 0.01509 0.01420 -2.65740 D20 -0.00218 0.00010 0.00012 0.00202 0.00214 -0.00003 D21 3.13332 0.00001 0.00001 0.00026 0.00027 3.13359 D22 0.00001 -0.00011 -0.00021 -0.00116 -0.00137 -0.00136 D23 -3.13538 -0.00001 -0.00010 0.00063 0.00053 -3.13485 D24 0.00227 0.00007 0.00020 -0.00025 -0.00005 0.00222 D25 3.13583 -0.00003 0.00041 -0.00455 -0.00413 3.13170 D26 -0.00276 -0.00017 -0.00022 -0.00620 -0.00642 -0.00918 D27 -3.12675 0.00016 0.00054 0.00382 0.00435 -3.12240 D28 0.00989 0.00008 0.00013 0.00295 0.00308 0.01297 D29 3.13860 0.00008 -0.00005 0.00425 0.00420 -3.14039 D30 0.92589 -0.00098 -0.00472 0.00900 0.00428 0.93017 D31 3.03422 0.00076 -0.00370 0.01466 0.01095 3.04517 D32 -1.12611 -0.00030 -0.00410 0.01032 0.00621 -1.11990 D33 3.05541 -0.00088 -0.00427 0.00765 0.00338 3.05879 D34 -1.11945 0.00086 -0.00324 0.01330 0.01005 -1.10939 D35 1.00341 -0.00020 -0.00365 0.00896 0.00531 1.00872 D36 -1.13851 -0.00081 -0.00417 0.00766 0.00349 -1.13502 D37 0.96981 0.00093 -0.00315 0.01331 0.01016 0.97997 D38 3.09267 -0.00013 -0.00355 0.00897 0.00542 3.09809 D39 -1.05398 0.00040 0.00191 0.03886 0.04076 -1.01322 D40 1.07119 0.00061 0.00230 0.04762 0.04993 1.12112 D41 3.13684 0.00064 0.00221 0.04401 0.04622 -3.10012 D42 3.12010 0.00017 0.00108 0.03807 0.03915 -3.12393 D43 -1.03792 0.00037 0.00148 0.04683 0.04833 -0.98960 D44 1.02774 0.00040 0.00139 0.04322 0.04461 1.07235 D45 1.00957 -0.00030 0.00123 0.03914 0.04036 1.04993 D46 3.13473 -0.00009 0.00163 0.04790 0.04953 -3.09892 D47 -1.08280 -0.00006 0.00154 0.04429 0.04582 -1.03698 D48 -0.00315 0.00023 -0.00183 -0.03103 -0.03285 -0.03600 D49 -3.12533 0.00002 -0.00167 -0.04081 -0.04248 3.11538 D50 2.07810 -0.00034 -0.00191 -0.03288 -0.03480 2.04330 D51 -1.04408 -0.00054 -0.00176 -0.04266 -0.04442 -1.08851 D52 -2.09436 -0.00075 -0.00189 -0.03574 -0.03763 -2.13199 D53 1.06664 -0.00095 -0.00173 -0.04552 -0.04726 1.01939 D54 0.99657 0.00101 -0.00021 0.01015 0.00993 1.00651 D55 3.09175 0.00102 -0.00007 0.00910 0.00903 3.10077 D56 -1.09974 0.00101 0.00018 0.00696 0.00713 -1.09261 D57 -1.13774 -0.00108 -0.00108 -0.00208 -0.00316 -1.14090 D58 0.95744 -0.00106 -0.00094 -0.00313 -0.00407 0.95337 D59 3.04913 -0.00107 -0.00069 -0.00527 -0.00596 3.04317 D60 3.07866 0.00004 -0.00071 0.00488 0.00417 3.08283 D61 -1.10935 0.00005 -0.00057 0.00383 0.00326 -1.10609 D62 0.98235 0.00004 -0.00032 0.00169 0.00136 0.98371 D63 2.39897 -0.00002 -0.00193 0.01064 0.00871 2.40768 D64 -0.76172 -0.00038 -0.00274 -0.00026 -0.00302 -0.76474 D65 -1.73844 0.00032 -0.00155 0.01959 0.01805 -1.72039 D66 1.38405 -0.00004 -0.00237 0.00869 0.00632 1.39037 D67 0.33619 -0.00004 -0.00178 0.01351 0.01173 0.34793 D68 -2.82450 -0.00040 -0.00260 0.00261 0.00001 -2.82449 D69 -0.01233 0.00005 0.00003 0.00165 0.00167 -0.01066 D70 -3.13998 0.00005 0.00022 0.00023 0.00045 -3.13953 D71 3.10638 -0.00002 -0.00026 0.00146 0.00119 3.10757 D72 -0.02127 -0.00002 -0.00007 0.00004 -0.00003 -0.02130 D73 2.84278 -0.00002 0.00001 -0.00102 -0.00101 2.84176 D74 -0.30162 -0.00002 -0.00011 -0.00003 -0.00014 -0.30176 D75 -0.31343 -0.00002 -0.00020 0.00046 0.00026 -0.31317 D76 2.82536 -0.00002 -0.00032 0.00145 0.00113 2.82649 D77 3.12700 0.00002 -0.00018 0.00210 0.00192 3.12891 D78 -0.03279 0.00002 -0.00040 0.00371 0.00332 -0.02947 D79 -0.01182 0.00002 -0.00006 0.00111 0.00105 -0.01077 D80 3.11159 0.00002 -0.00028 0.00272 0.00245 3.11404 D81 -3.13027 -0.00002 0.00020 -0.00221 -0.00201 -3.13228 D82 0.00425 -0.00003 0.00031 -0.00349 -0.00318 0.00107 D83 0.00857 -0.00002 0.00008 -0.00123 -0.00115 0.00742 D84 -3.14009 -0.00003 0.00019 -0.00252 -0.00233 3.14077 D85 0.00679 -0.00000 -0.00003 0.00012 0.00009 0.00688 D86 3.13935 -0.00001 -0.00009 0.00036 0.00027 3.13962 D87 -3.11682 0.00000 0.00019 -0.00150 -0.00131 -3.11813 D88 0.01574 -0.00001 0.00013 -0.00126 -0.00113 0.01461 D89 3.14035 -0.00003 0.00009 -0.00160 -0.00151 3.13884 D90 0.00160 -0.00002 0.00009 -0.00124 -0.00115 0.00045 D91 0.00775 -0.00002 0.00015 -0.00182 -0.00167 0.00608 D92 -3.13099 -0.00001 0.00015 -0.00146 -0.00131 -3.13230 D93 3.13965 0.00003 -0.00007 0.00148 0.00141 3.14106 D94 0.00131 0.00002 -0.00018 0.00218 0.00200 0.00331 D95 -0.00479 0.00002 -0.00007 0.00111 0.00105 -0.00375 D96 3.14005 0.00001 -0.00018 0.00182 0.00164 -3.14150 D97 -0.00037 -0.00000 -0.00002 0.00013 0.00011 -0.00025 D98 -3.13484 0.00001 -0.00012 0.00140 0.00128 -3.13357 D99 3.13796 0.00001 0.00009 -0.00057 -0.00048 3.13749 D100 0.00349 0.00002 -0.00001 0.00070 0.00069 0.00418 D101 -3.12484 -0.00002 0.00014 -0.00312 -0.00299 -3.12783 D102 0.01508 -0.00010 -0.00031 -0.00199 -0.00230 0.01278 D103 -0.00166 0.00017 -0.00001 0.00615 0.00614 0.00448 D104 3.13827 0.00009 -0.00046 0.00728 0.00682 -3.13809 D105 -0.01270 -0.00021 -0.00027 -0.00196 -0.00224 -0.01494 D106 3.12335 0.00006 -0.00014 0.00432 0.00417 3.12752 D107 -3.13557 -0.00040 -0.00012 -0.01142 -0.01153 3.13609 D108 0.00049 -0.00013 0.00001 -0.00514 -0.00513 -0.00464 D109 -3.14095 -0.00007 0.00009 -0.00299 -0.00290 3.13933 D110 0.00169 -0.00009 0.00001 -0.00314 -0.00314 -0.00144 D111 0.00232 0.00002 0.00054 -0.00413 -0.00359 -0.00127 D112 -3.13822 -0.00001 0.00046 -0.00428 -0.00382 3.14114 D113 -3.14098 -0.00006 -0.00009 -0.00146 -0.00155 3.14065 D114 -0.00037 0.00002 -0.00012 0.00146 0.00134 0.00097 D115 -0.00044 -0.00004 -0.00000 -0.00131 -0.00132 -0.00176 D116 3.14017 0.00004 -0.00004 0.00161 0.00158 -3.14144 D117 -0.00075 0.00008 0.00001 0.00245 0.00245 0.00171 D118 3.14136 0.00013 0.00005 0.00369 0.00374 -3.13808 D119 -3.14134 -0.00000 0.00004 -0.00053 -0.00048 3.14137 D120 0.00077 0.00005 0.00009 0.00071 0.00081 0.00158 D121 3.13686 0.00027 0.00012 0.00702 0.00714 -3.13919 D122 0.00073 0.00001 -0.00001 0.00083 0.00082 0.00155 D123 -0.00524 0.00022 0.00007 0.00581 0.00588 0.00064 D124 -3.14137 -0.00004 -0.00006 -0.00038 -0.00044 3.14138 Item Value Threshold Converged? Maximum Force 0.002398 0.000002 NO RMS Force 0.000495 0.000001 NO Maximum Displacement 0.293670 0.000006 NO RMS Displacement 0.065375 0.000004 NO Predicted change in Energy=-2.131822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983294 7.873979 6.624529 2 9 0 -2.026845 10.776808 2.871100 3 9 0 2.320169 9.527097 -0.108696 4 8 0 1.102715 8.367131 4.390662 5 7 0 1.173458 11.125602 5.099866 6 7 0 2.202368 10.822100 5.924685 7 7 0 2.760573 12.537566 4.573806 8 7 0 -0.485390 7.373510 6.481998 9 7 0 3.737690 4.358268 12.073061 10 6 0 3.126668 11.692243 5.572592 11 6 0 1.528653 12.147815 4.303972 12 6 0 -0.057647 10.361225 5.131449 13 6 0 -0.037323 9.156459 4.152446 14 6 0 -1.334712 8.304911 4.345453 15 6 0 -1.351643 7.084002 3.415160 16 6 0 -1.468443 7.849270 5.776454 17 6 0 -2.207441 7.202806 8.003012 18 6 0 -0.881087 7.007907 7.754805 19 6 0 2.963060 4.809885 11.341104 20 6 0 0.110570 6.449355 8.690935 21 6 0 -0.143894 6.399836 10.066226 22 6 0 0.785112 5.860566 10.937942 23 6 0 1.995758 5.366591 10.441248 24 6 0 2.265753 5.418108 9.070854 25 6 0 1.327180 5.956331 8.207416 26 6 0 0.059363 9.663886 2.716641 27 6 0 1.163375 9.355925 1.925289 28 6 0 1.239791 9.839342 0.630991 29 6 0 0.252193 10.629221 0.070608 30 6 0 -0.856196 10.940935 0.847172 31 6 0 -0.929526 10.456509 2.139684 32 1 0 4.093680 11.724371 6.055090 33 1 0 0.865574 12.572875 3.564674 34 1 0 0.950292 7.903809 5.236724 35 1 0 -2.190773 8.940365 4.110661 36 1 0 -2.766270 6.974559 8.897821 37 1 0 -1.068996 6.799477 10.465081 38 1 0 0.580982 5.827723 12.001697 39 1 0 3.204366 5.034775 8.687748 40 1 0 1.530423 5.990770 7.144445 41 1 0 1.957007 8.740760 2.326244 42 1 0 0.350961 10.987112 -0.946981 43 1 0 -1.664098 11.552411 0.463888 44 1 0 -0.890456 11.024311 4.901054 45 1 0 -0.171020 10.004153 6.153946 46 1 0 -0.471332 6.463603 3.591111 47 1 0 -2.244535 6.482350 3.595392 48 1 0 -1.356174 7.394395 2.368902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840397 0.000000 3 F 8.729024 5.416410 0.000000 4 O 4.682823 4.231993 4.803326 0.000000 5 N 5.493290 3.915482 5.567700 2.849059 0.000000 6 N 6.006021 5.216577 6.171920 3.096665 1.353180 7 N 7.677663 5.377625 5.584148 4.491610 2.188450 8 N 2.551531 5.195874 7.479730 2.807676 4.329002 9 N 9.339077 12.613628 13.308696 9.057225 10.049753 10 C 7.281301 5.890227 6.133134 4.068134 2.087961 11 C 6.633877 4.071161 5.192909 3.805589 1.343328 12 C 4.120084 3.026488 5.814542 2.423142 1.449445 13 C 4.053973 2.868027 4.883899 1.406937 2.498224 14 C 2.845648 2.960243 5.889936 2.438640 3.849201 15 C 3.685974 3.793246 5.645218 2.936307 5.054592 16 C 1.736265 4.162135 7.197477 2.966387 4.262835 17 C 1.718323 6.256406 9.576085 5.036056 5.936924 18 C 2.539070 6.274389 8.856016 4.135266 5.312746 19 C 8.184979 11.499752 12.400135 8.026427 9.057815 20 C 3.983915 7.560812 9.580623 4.811919 5.991060 21 C 4.698996 8.629787 10.926134 6.134844 6.980903 22 C 6.071264 9.856495 11.740021 7.017879 7.871122 23 C 6.756131 10.137008 11.345325 6.812515 7.897642 24 C 6.290334 9.250893 10.057381 5.652751 7.038277 25 C 4.976252 7.934907 9.104621 4.519950 6.033395 26 C 5.266225 2.369539 3.621117 2.360616 3.009582 27 C 6.440022 3.618145 2.346182 2.656964 3.634528 28 C 7.590758 4.070362 1.346050 4.039966 4.650775 29 C 7.811122 3.613662 2.350181 4.950082 5.136980 30 C 6.878126 2.343852 3.605817 4.797720 4.715825 31 C 5.567878 1.357081 4.059500 3.682718 3.692277 32 H 8.076716 6.963943 6.779795 4.794502 3.130284 33 H 6.801185 3.474621 4.988613 4.292642 2.132183 34 H 4.171330 4.765884 5.751969 0.976586 3.232411 35 H 2.843379 2.221689 6.204501 3.354708 4.131808 36 H 2.454366 7.164162 10.653857 6.101048 6.868557 37 H 4.423678 8.625844 11.433771 6.638707 7.247723 38 H 6.767951 10.708035 12.781697 8.040439 8.720884 39 H 7.113726 9.704119 9.916663 5.829793 7.354975 40 H 4.918377 7.336334 8.107859 3.662424 5.538432 41 H 6.605539 4.507043 2.584405 2.265223 3.740909 42 H 8.839492 4.502880 2.590781 5.993319 6.104100 43 H 7.295522 2.554959 4.506011 5.763750 5.452172 44 H 4.156312 2.339520 6.135745 3.360630 2.075940 45 H 3.559210 3.849437 6.756796 2.722391 2.043612 46 H 4.183388 4.641311 5.555723 2.596214 5.168744 47 H 3.414392 4.360545 6.620218 3.922874 5.958683 48 H 4.581254 3.484640 4.919595 3.328643 5.270589 6 7 8 9 10 6 N 0.000000 7 N 2.253728 0.000000 8 N 4.407653 6.391005 0.000000 9 N 9.052119 11.139771 7.627980 0.000000 10 C 1.317365 1.358738 5.703108 9.819198 0.000000 11 C 2.199573 1.319978 5.620868 11.221213 2.090596 12 C 2.439118 3.604135 3.306567 9.931065 3.479379 13 C 3.306268 4.408815 2.967572 10.000475 4.296261 14 C 4.619648 5.893969 2.480661 10.050930 5.734439 15 C 5.736034 6.927780 3.199954 10.406257 6.778323 16 C 4.725943 6.427368 1.300205 8.884716 5.993751 17 C 6.071667 8.056071 2.303928 7.746050 7.383407 18 C 5.234988 7.345582 1.382129 6.855730 6.539661 19 C 8.127913 10.273966 6.486516 1.157484 8.981613 20 C 5.581098 7.812783 2.467515 5.382139 6.805057 21 C 6.497208 8.733517 3.729792 4.823078 7.674562 22 C 7.194316 9.433293 4.874281 3.501872 8.263071 23 C 7.085521 9.297027 5.085222 2.591111 8.062050 24 C 6.253441 8.435341 4.253770 3.507579 7.234901 25 C 5.445413 7.653129 2.875912 4.827792 6.563623 26 C 4.028086 4.359316 4.440776 11.367598 4.656077 27 C 4.384557 4.437175 5.235646 11.600903 4.755598 28 C 5.469512 5.013878 6.579579 12.930686 5.604727 29 C 6.173379 5.496594 7.228389 13.983291 6.297972 30 C 5.928749 5.433051 6.679467 13.800575 6.225532 31 C 4.926322 4.885957 5.343953 12.555614 5.455694 32 H 2.099563 2.152362 6.330887 9.518518 1.081180 33 H 3.228294 2.147234 6.113042 12.170516 3.149570 34 H 3.249216 5.018793 1.973096 8.189991 4.381969 35 H 5.111877 6.137603 3.314605 10.933531 6.163217 36 H 6.952012 8.954895 3.346308 7.696014 8.248661 37 H 6.891916 9.071845 4.066332 5.625774 8.091922 38 H 8.031361 10.244324 5.830410 3.482700 9.066781 39 H 6.490890 8.568159 4.893804 3.493199 7.350655 40 H 5.028028 7.140167 2.532648 5.641662 6.125808 41 H 4.164247 4.484750 5.010486 10.834091 4.540719 42 H 7.118618 6.220066 8.303453 14.997767 7.120855 43 H 6.730766 6.118796 7.420931 14.686998 7.004987 44 H 3.264087 3.965733 3.998976 10.830214 4.127272 45 H 2.520826 4.184406 2.669594 9.065868 3.749982 46 H 5.620563 6.950103 3.030735 9.700092 6.649102 47 H 6.635810 7.916694 3.495891 10.591016 7.739646 48 H 6.087361 6.947043 4.204314 11.372608 6.987918 11 12 13 14 15 11 C 0.000000 12 C 2.528432 0.000000 13 C 3.379860 1.552521 0.000000 14 C 4.792545 2.545017 1.563843 0.000000 15 C 5.893072 3.919217 2.562441 1.535041 0.000000 16 C 5.443186 2.952337 2.528685 1.507732 2.484952 17 C 7.217645 4.779445 4.832498 3.918422 4.668500 18 C 6.643324 4.336449 4.278459 3.675823 4.365746 19 C 10.267618 8.860128 8.920304 8.923295 9.306388 20 C 7.329997 5.291594 5.286603 4.941168 5.511320 21 C 8.309046 6.328670 6.525574 6.146104 6.794366 22 C 9.170165 7.394697 7.588299 7.343664 7.915477 23 C 9.158021 7.573428 7.618764 7.542180 7.969976 24 C 8.279821 6.734353 6.593191 6.605028 6.917198 25 C 7.322017 5.548190 5.342796 5.245594 5.604770 26 C 3.293682 2.516202 1.525899 2.538363 3.022361 27 C 3.685948 3.575050 2.538048 3.633491 3.702251 28 C 4.347790 4.712730 3.807623 4.772816 4.696704 29 C 4.675131 5.077395 4.349052 5.118104 5.130975 30 C 4.369615 4.396450 3.844443 4.406310 4.660039 31 C 3.686096 3.117677 2.556828 3.107888 3.630266 32 H 3.134499 4.465960 5.222970 6.639504 7.625864 33 H 1.080237 2.863305 3.582261 4.864811 5.921666 34 H 4.383619 2.658179 1.928775 2.485255 3.047800 35 H 4.915204 2.758818 2.164668 1.091682 2.152661 36 H 8.143242 5.743841 5.892913 4.954114 5.663278 37 H 8.562228 6.492804 6.816823 6.307676 7.061319 38 H 10.004829 8.255955 8.548306 8.271905 8.890551 39 H 8.521787 7.187424 6.932950 7.081847 7.263383 40 H 6.780671 5.067050 4.629414 4.625863 4.838288 41 H 3.962691 3.814959 2.735904 3.886204 3.857169 42 H 5.505152 6.124214 5.431961 6.168107 6.096015 43 H 5.029355 5.077965 4.689610 5.071617 5.364170 44 H 2.733286 1.089190 2.185663 2.810906 4.236344 45 H 3.302510 1.088969 2.177720 2.740848 4.173980 46 H 6.067815 4.211322 2.784768 2.169072 1.091238 47 H 6.843722 4.710374 3.511830 2.170737 1.091662 48 H 5.887421 4.256749 2.832889 2.176294 1.091339 16 17 18 19 20 16 C 0.000000 17 C 2.433433 0.000000 18 C 2.228621 1.363381 0.000000 19 C 7.735724 6.603258 5.698273 0.000000 20 C 3.598228 2.532608 1.473670 4.224685 0.000000 21 C 4.717778 3.026522 2.501173 3.715700 1.399510 22 C 5.972807 4.401227 3.771601 2.451515 2.418827 23 C 6.318599 5.194571 4.264638 1.433644 2.791041 24 C 5.541466 4.933042 3.763250 2.451573 2.419220 25 C 4.160325 3.753535 2.487390 3.716241 1.398929 26 C 3.871625 6.256280 5.772502 10.313785 6.784396 27 C 4.901830 7.275784 6.608802 10.609567 7.438448 28 C 6.145788 8.554614 7.953860 11.957074 8.816453 29 C 6.576123 8.984050 8.570014 12.970643 9.581304 30 C 5.850731 8.185689 7.948882 12.739666 9.090299 31 C 4.507130 6.826292 6.589749 11.476181 7.749708 32 H 6.784635 7.996442 7.062746 8.776695 7.116084 33 H 5.714197 7.614453 7.181705 11.186435 8.021601 34 H 2.478823 4.256176 3.239957 7.133517 3.840852 35 H 2.118281 4.262603 4.327755 9.792966 5.699142 36 H 3.491763 1.079384 2.204883 6.593988 2.931697 37 H 4.821291 2.742356 2.724766 4.580761 2.159063 38 H 6.858604 5.065140 4.643982 2.673326 3.401303 39 H 6.183217 5.869999 4.631907 2.673780 3.401856 40 H 3.783995 4.022163 2.687469 4.588996 2.148933 41 H 4.942915 7.206499 6.366069 9.885931 7.012073 42 H 7.639427 10.048321 9.647440 13.999223 10.655442 43 H 6.478803 8.720818 8.626882 13.608309 9.842506 44 H 3.343842 5.095144 4.927016 9.743866 6.024572 45 H 2.543488 3.926016 3.470510 7.981823 4.376323 46 H 2.773089 4.798475 4.219065 8.636679 5.132934 47 H 2.688460 4.466268 4.408619 9.482207 5.613570 48 H 3.439611 5.701277 5.420612 10.287657 6.558394 21 22 23 24 25 21 C 0.000000 22 C 1.383386 0.000000 23 C 2.405484 1.398707 0.000000 24 C 2.785849 2.423651 1.397688 0.000000 25 C 2.411623 2.785459 2.405161 1.384243 0.000000 26 C 8.044361 9.087451 9.049085 7.954296 6.745512 27 C 8.759124 9.674117 9.440826 8.232906 7.144871 28 C 10.137477 11.057606 10.808244 9.582860 8.513967 29 C 10.860799 11.879522 11.759485 10.593137 9.444530 30 C 10.301451 11.416115 11.456581 10.386391 9.153502 31 C 8.938897 10.073333 10.167622 9.145295 7.884269 32 H 7.899172 8.317036 8.003814 7.225310 6.749542 33 H 9.021951 9.971292 10.024725 9.136149 8.096097 34 H 5.175255 6.058549 5.883668 4.754966 3.572076 35 H 6.790637 8.059332 8.388995 7.541249 6.169591 36 H 2.927854 4.244454 5.257817 5.270079 4.274316 37 H 1.083795 2.131401 3.383260 3.869444 3.398471 38 H 2.144483 1.083661 2.156209 3.405302 3.869098 39 H 3.869682 3.405597 2.155364 1.083840 2.145650 40 H 3.392266 3.868212 3.387484 2.140024 1.082774 41 H 8.354701 9.155884 8.788619 7.524966 6.537424 42 H 11.940632 12.950728 12.805756 11.620553 10.491174 43 H 11.002951 12.169698 12.296611 11.276226 10.011298 44 H 6.972956 8.118855 8.428154 7.666707 6.444715 45 H 5.319565 6.400791 6.677041 5.956344 4.779771 46 H 6.483702 7.477850 7.363039 6.213878 4.980185 47 H 6.803763 7.967335 8.129622 7.173284 5.857014 48 H 7.855416 8.964719 8.972748 7.870211 6.584577 26 27 28 29 30 26 C 0.000000 27 C 1.392810 0.000000 28 C 2.402942 1.383741 0.000000 29 C 2.823216 2.427217 1.383217 0.000000 30 C 2.442133 2.784467 2.377688 1.388792 0.000000 31 C 1.392491 2.374339 2.713483 2.389010 1.382256 32 H 5.627305 5.590303 6.412399 7.195166 7.227548 33 H 3.135499 3.622849 4.027249 4.045062 3.607289 34 H 3.200382 3.622105 5.004286 5.882514 5.635219 35 H 2.744063 4.024779 4.968403 5.014215 4.053854 36 H 7.309150 8.350402 9.622681 10.019350 9.175700 37 H 8.337647 9.189502 10.548962 11.156055 10.473830 38 H 10.059846 10.692118 12.075598 12.865201 12.354507 39 H 8.183755 8.280630 9.584089 10.689634 10.622877 40 H 5.938119 6.220818 7.571067 8.555015 8.357974 41 H 2.146072 1.081223 2.143633 3.400084 3.865557 42 H 3.906159 3.401577 2.144153 1.083202 2.162948 43 H 3.407600 3.867150 3.375663 2.163127 1.083289 44 H 2.743096 3.982073 4.916863 4.979453 4.054884 45 H 3.461781 4.481333 5.702682 6.129994 5.432207 46 H 3.359784 3.716552 4.804776 5.501801 5.265342 47 H 4.025210 4.760307 5.674293 5.987846 5.418411 48 H 2.697268 3.223743 3.967006 4.281717 3.891476 31 32 33 34 35 31 C 0.000000 32 H 6.493881 0.000000 33 H 3.119613 4.164469 0.000000 34 H 4.431891 5.014709 4.960152 0.000000 35 H 2.788223 7.143238 4.778544 3.494103 0.000000 36 H 7.821127 8.814803 8.542475 5.299054 5.206966 37 H 9.094260 8.387838 9.202733 5.712512 6.798562 38 H 10.998482 9.081390 10.805620 7.085999 8.924103 39 H 9.453117 7.243788 9.409506 5.022129 8.081516 40 H 7.144355 6.374258 7.522027 2.763272 5.634826 41 H 3.363134 5.231788 4.172534 3.191372 4.519742 42 H 3.383590 7.973738 4.809834 6.935716 6.019080 43 H 2.132812 8.027647 4.129825 6.551893 4.516539 44 H 2.819413 5.163671 2.695849 3.638483 2.580383 45 H 4.110262 4.599629 3.791726 2.551487 3.063668 46 H 4.273159 7.388249 6.253896 2.608304 3.059536 47 H 4.431961 8.584980 6.838729 3.862828 2.512018 48 H 3.100179 7.876394 5.760441 3.715332 2.473925 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.706737 2.455183 0.000000 39 H 6.281353 4.953252 4.300368 0.000000 40 H 4.743810 4.293903 4.951860 2.469372 0.000000 41 H 8.283383 8.897525 10.197727 7.467193 5.564125 42 H 11.078711 12.238779 13.940605 11.679052 9.582575 43 H 9.659334 11.089111 13.074153 11.567774 9.261029 44 H 5.991103 6.988525 8.921255 8.184202 6.019135 45 H 4.841758 5.446301 7.225252 6.519824 4.470262 46 H 5.804221 6.908073 8.499980 6.444224 4.105701 47 H 5.350723 6.976754 8.892584 7.597243 5.204589 48 H 6.692639 8.123085 9.949763 8.142122 5.753992 41 42 43 44 45 41 H 0.000000 42 H 4.282462 0.000000 43 H 4.948348 2.524000 0.000000 44 H 4.466799 5.978462 4.534959 0.000000 45 H 4.558066 7.187616 6.083021 1.768629 0.000000 46 H 3.561203 6.460076 6.090828 4.763578 4.381074 47 H 4.936002 6.903812 5.987382 4.916065 4.821697 48 H 3.576547 5.178513 4.583993 4.450278 4.747840 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.772883 1.767849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329339 0.0727036 0.0650702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3151095439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.029571 0.003513 -0.003700 Rot= 1.000000 0.000020 0.000617 -0.000607 Ang= 0.10 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 3.55D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1287 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2943 905. Error on total polarization charges = 0.00886 SCF Done: E(RCAM-B3LYP) = -1794.77335986 A.U. after 11 cycles NFock= 11 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 -0.000192515 0.000511477 -0.000262238 2 9 -0.000015215 0.001089452 0.000178938 3 9 -0.000685942 0.000154124 0.000360529 4 8 -0.000919683 -0.000764130 0.001150690 5 7 0.001014338 -0.000509184 0.001145524 6 7 -0.000416477 -0.001507248 0.001045405 7 7 -0.000650087 0.000615497 -0.000758314 8 7 -0.000051334 -0.000297721 -0.000980805 9 7 -0.000257854 0.000328542 -0.000599662 10 6 -0.002586168 0.000190902 -0.001416031 11 6 0.001807056 0.000853066 0.000435668 12 6 0.001405038 0.000226074 -0.000354274 13 6 -0.000832700 -0.000027805 0.000153563 14 6 -0.000009326 0.000032928 0.000538192 15 6 0.000139968 0.000024652 0.000212632 16 6 -0.000072708 -0.000729721 0.000219624 17 6 -0.000056753 -0.000043163 -0.000236300 18 6 0.000692200 -0.000160366 -0.000189364 19 6 0.000384895 -0.000602624 0.001171102 20 6 0.000333910 -0.000070167 0.000022619 21 6 0.000343744 -0.000202319 -0.000673020 22 6 0.000441533 -0.000117888 -0.000591220 23 6 0.000161830 0.000077489 -0.000118727 24 6 -0.000666507 0.000181354 0.000525523 25 6 -0.000649569 0.000200141 0.000189037 26 6 -0.000320974 -0.001022165 -0.000360385 27 6 -0.000010448 0.000087129 0.000340289 28 6 0.000608717 -0.000020093 -0.000310527 29 6 0.000219440 -0.000131999 -0.000109054 30 6 -0.000006377 -0.000057506 0.000148996 31 6 0.000039275 -0.000021102 -0.000084236 32 1 -0.000254629 -0.000052597 -0.000128793 33 1 0.000236854 0.000162519 -0.000278207 34 1 0.000563113 0.001221118 0.000084541 35 1 0.000253820 -0.000208870 0.000186570 36 1 0.000091374 -0.000008914 -0.000103488 37 1 -0.000103202 0.000124542 -0.000085538 38 1 0.000266735 -0.000100636 0.000033055 39 1 -0.000002259 0.000016133 0.000241668 40 1 -0.000146153 0.000136858 -0.000000570 41 1 0.000062678 -0.000026717 0.000109527 42 1 0.000083643 -0.000040371 0.000071192 43 1 -0.000081475 0.000001483 0.000067813 44 1 -0.000461552 0.000457037 -0.000635896 45 1 0.000347883 0.000074335 -0.000110595 46 1 -0.000110966 0.000006417 -0.000209212 47 1 -0.000159422 -0.000143475 -0.000022523 48 1 0.000222252 0.000093513 -0.000013717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586168 RMS 0.000536475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229219 RMS 0.000503818 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.49D-04 DEPred=-2.13D-04 R=-6.99D-01 Trust test=-6.99D-01 RLast= 1.91D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00213 0.00300 0.00317 0.00602 0.00767 Eigenvalues --- 0.01077 0.01115 0.01231 0.01450 0.01553 Eigenvalues --- 0.01629 0.01684 0.01710 0.01800 0.01812 Eigenvalues --- 0.02038 0.02118 0.02128 0.02177 0.02183 Eigenvalues --- 0.02211 0.02212 0.02215 0.02224 0.02237 Eigenvalues --- 0.02242 0.02244 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02381 0.02479 Eigenvalues --- 0.02532 0.02558 0.02588 0.04166 0.04422 Eigenvalues --- 0.04831 0.05365 0.05413 0.05533 0.05612 Eigenvalues --- 0.05832 0.06569 0.07263 0.09541 0.12612 Eigenvalues --- 0.14827 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16052 0.16498 Eigenvalues --- 0.17494 0.17739 0.19453 0.21945 0.22100 Eigenvalues --- 0.22312 0.22682 0.23309 0.23515 0.23684 Eigenvalues --- 0.23731 0.24372 0.24626 0.24840 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26092 0.27340 0.27787 0.28965 0.29179 Eigenvalues --- 0.30538 0.31426 0.32872 0.34001 0.34557 Eigenvalues --- 0.34654 0.34710 0.34737 0.34892 0.35001 Eigenvalues --- 0.35363 0.35467 0.35533 0.35544 0.35578 Eigenvalues --- 0.35623 0.35647 0.35843 0.35914 0.36040 Eigenvalues --- 0.36167 0.37921 0.40331 0.42145 0.42801 Eigenvalues --- 0.43283 0.43398 0.44045 0.46061 0.46380 Eigenvalues --- 0.46911 0.47086 0.47184 0.47246 0.47433 Eigenvalues --- 0.48245 0.48466 0.48621 0.50089 0.51593 Eigenvalues --- 0.52157 0.53236 0.54081 0.55732 0.59736 Eigenvalues --- 0.62741 0.64952 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.69272900D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35825 0.34316 0.29859 Iteration 1 RMS(Cart)= 0.09261792 RMS(Int)= 0.00082733 Iteration 2 RMS(Cart)= 0.00241086 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28107 -0.00038 0.00186 -0.00356 -0.00170 3.27937 R2 3.24716 0.00036 0.00122 -0.00143 -0.00022 3.24694 R3 2.56451 0.00037 0.00156 -0.00217 -0.00061 2.56391 R4 2.54367 -0.00078 -0.00405 0.00589 0.00184 2.54551 R5 2.65873 -0.00034 -0.00368 0.00552 0.00184 2.66057 R6 1.84548 -0.00059 -0.00275 0.00432 0.00157 1.84705 R7 2.55714 -0.00135 -0.00094 0.00040 -0.00054 2.55660 R8 2.53852 0.00118 0.00310 -0.00392 -0.00082 2.53770 R9 2.73905 -0.00085 -0.00429 0.00602 0.00173 2.74079 R10 2.48946 -0.00004 -0.00030 0.00042 0.00012 2.48958 R11 2.56764 -0.00014 -0.00032 0.00034 0.00002 2.56766 R12 2.49440 -0.00223 -0.00395 0.00468 0.00073 2.49513 R13 2.45703 -0.00046 -0.00134 0.00206 0.00072 2.45775 R14 2.61184 -0.00051 -0.00084 0.00099 0.00016 2.61200 R15 2.18733 -0.00068 -0.00066 0.00083 0.00017 2.18750 R16 2.04313 -0.00029 -0.00045 0.00035 -0.00011 2.04303 R17 2.04135 0.00011 0.00038 -0.00053 -0.00015 2.04120 R18 2.93384 -0.00027 -0.00019 0.00017 -0.00002 2.93382 R19 2.05827 0.00077 0.00121 -0.00118 0.00002 2.05829 R20 2.05785 -0.00016 0.00071 -0.00130 -0.00058 2.05727 R21 2.95523 -0.00028 -0.00080 0.00195 0.00116 2.95639 R22 2.88353 -0.00039 0.00001 -0.00099 -0.00097 2.88256 R23 2.90081 0.00003 -0.00009 0.00021 0.00012 2.90093 R24 2.84920 -0.00118 -0.00162 0.00209 0.00047 2.84967 R25 2.06298 -0.00036 0.00059 -0.00110 -0.00051 2.06247 R26 2.06214 -0.00013 -0.00029 0.00032 0.00003 2.06217 R27 2.06294 0.00021 0.00047 -0.00047 0.00000 2.06294 R28 2.06233 0.00004 0.00000 -0.00000 0.00000 2.06233 R29 2.57642 0.00042 0.00027 -0.00031 -0.00004 2.57638 R30 2.03974 -0.00013 -0.00025 0.00023 -0.00002 2.03972 R31 2.78483 0.00015 -0.00006 0.00031 0.00025 2.78508 R32 2.70919 0.00055 0.00107 -0.00113 -0.00006 2.70913 R33 2.64469 -0.00058 -0.00115 0.00129 0.00014 2.64483 R34 2.64359 -0.00087 -0.00134 0.00137 0.00003 2.64362 R35 2.61422 0.00033 0.00005 0.00022 0.00026 2.61448 R36 2.04808 0.00010 0.00046 -0.00062 -0.00016 2.04792 R37 2.64317 -0.00076 -0.00095 0.00082 -0.00014 2.64303 R38 2.04782 -0.00001 0.00017 -0.00030 -0.00013 2.04769 R39 2.64125 -0.00049 -0.00082 0.00085 0.00003 2.64128 R40 2.61584 0.00039 0.00016 0.00010 0.00026 2.61610 R41 2.04816 -0.00009 0.00006 -0.00021 -0.00015 2.04801 R42 2.04615 -0.00002 0.00009 -0.00017 -0.00007 2.04607 R43 2.63203 -0.00026 -0.00041 0.00031 -0.00010 2.63193 R44 2.63143 0.00043 0.00001 0.00025 0.00026 2.63168 R45 2.61489 -0.00015 0.00046 -0.00088 -0.00042 2.61447 R46 2.04322 0.00010 0.00008 0.00002 0.00010 2.04332 R47 2.61390 -0.00023 0.00029 -0.00063 -0.00034 2.61356 R48 2.62444 0.00022 0.00010 0.00007 0.00017 2.62461 R49 2.04696 -0.00007 -0.00004 -0.00002 -0.00006 2.04689 R50 2.61209 -0.00009 -0.00031 0.00045 0.00013 2.61222 R51 2.04712 0.00004 0.00015 -0.00020 -0.00004 2.04708 A1 1.56314 -0.00076 -0.00143 0.00162 0.00020 1.56334 A2 1.86125 -0.00009 0.00542 -0.00816 -0.00274 1.85851 A3 1.90791 0.00086 0.00025 0.00129 0.00154 1.90945 A4 2.11095 -0.00058 -0.00375 0.00472 0.00098 2.11192 A5 2.26372 -0.00027 0.00338 -0.00578 -0.00240 2.26132 A6 1.79511 -0.00199 -0.00215 -0.00029 -0.00244 1.79266 A7 1.79059 -0.00120 -0.00082 -0.00144 -0.00226 1.78833 A8 1.96065 -0.00014 0.00017 0.00014 0.00032 1.96097 A9 2.00243 0.00206 0.00242 0.00034 0.00276 2.00519 A10 2.12691 -0.00106 -0.00101 -0.00058 -0.00159 2.12532 A11 2.15381 -0.00100 -0.00140 0.00023 -0.00117 2.15265 A12 1.92874 0.00027 0.00030 0.00010 0.00040 1.92914 A13 2.14433 0.00022 0.00040 0.00014 0.00053 2.14487 A14 2.21005 -0.00049 -0.00067 -0.00030 -0.00096 2.20909 A15 1.96533 0.00082 0.00038 0.00112 0.00150 1.96682 A16 1.90051 -0.00024 0.00299 -0.00539 -0.00240 1.89811 A17 1.85647 -0.00039 -0.00230 0.00218 -0.00012 1.85635 A18 1.92735 -0.00046 -0.00275 0.00375 0.00100 1.92835 A19 1.91666 -0.00005 0.00038 -0.00084 -0.00047 1.91619 A20 1.89508 0.00033 0.00141 -0.00100 0.00041 1.89550 A21 1.91686 -0.00027 0.00185 -0.00377 -0.00192 1.91494 A22 1.92394 -0.00074 -0.00239 0.00496 0.00258 1.92652 A23 1.86977 0.00052 -0.00104 0.00010 -0.00094 1.86883 A24 1.91120 0.00129 0.00153 0.00086 0.00239 1.91359 A25 1.91360 -0.00088 -0.00118 0.00081 -0.00037 1.91324 A26 1.92813 0.00005 0.00117 -0.00303 -0.00186 1.92627 A27 1.94706 0.00022 -0.00165 0.00177 0.00013 1.94719 A28 1.93401 -0.00004 -0.00279 0.00688 0.00409 1.93810 A29 1.88289 -0.00009 0.00134 -0.00290 -0.00157 1.88132 A30 1.91119 -0.00076 -0.00113 -0.00068 -0.00180 1.90939 A31 1.90073 -0.00006 0.00211 -0.00424 -0.00213 1.89860 A32 1.88650 0.00077 0.00237 -0.00115 0.00122 1.88771 A33 1.92364 0.00025 -0.00202 0.00349 0.00147 1.92511 A34 1.92550 0.00012 0.00197 -0.00250 -0.00053 1.92498 A35 1.93354 -0.00021 -0.00035 -0.00012 -0.00046 1.93308 A36 1.89639 -0.00010 0.00089 -0.00130 -0.00041 1.89598 A37 1.89613 -0.00013 -0.00127 0.00135 0.00009 1.89622 A38 1.88771 0.00007 0.00080 -0.00099 -0.00019 1.88752 A39 1.98211 0.00088 0.00084 -0.00093 -0.00010 1.98201 A40 2.13729 0.00118 -0.00132 0.00290 0.00156 2.13884 A41 2.16342 -0.00206 0.00058 -0.00239 -0.00183 2.16160 A42 1.92735 0.00043 0.00055 -0.00011 0.00044 1.92779 A43 2.11049 -0.00018 0.00114 -0.00206 -0.00093 2.10957 A44 2.24511 -0.00025 -0.00170 0.00219 0.00049 2.24560 A45 1.99145 -0.00041 -0.00013 -0.00076 -0.00089 1.99056 A46 2.08587 0.00028 -0.00038 0.00123 0.00085 2.08672 A47 2.20580 0.00013 0.00049 -0.00045 0.00004 2.20584 A48 2.11216 0.00015 0.00117 -0.00165 -0.00048 2.11168 A49 2.09351 0.00022 -0.00017 0.00072 0.00055 2.09407 A50 2.07751 -0.00038 -0.00101 0.00093 -0.00007 2.07744 A51 2.10705 0.00025 0.00060 -0.00052 0.00007 2.10712 A52 2.09879 -0.00027 -0.00132 0.00151 0.00019 2.09898 A53 2.07723 0.00002 0.00070 -0.00096 -0.00026 2.07697 A54 2.08881 0.00027 0.00131 -0.00160 -0.00029 2.08852 A55 2.09887 0.00016 0.00143 -0.00176 -0.00033 2.09854 A56 2.09547 -0.00043 -0.00274 0.00336 0.00062 2.09608 A57 2.09237 0.00017 0.00090 -0.00106 -0.00016 2.09221 A58 2.09369 0.00049 0.00188 -0.00224 -0.00036 2.09333 A59 2.09712 -0.00066 -0.00278 0.00330 0.00052 2.09764 A60 2.08856 0.00046 0.00212 -0.00256 -0.00044 2.08812 A61 2.09534 -0.00046 -0.00272 0.00333 0.00061 2.09595 A62 2.09928 -0.00001 0.00060 -0.00078 -0.00017 2.09911 A63 2.10727 0.00005 -0.00025 0.00046 0.00021 2.10748 A64 2.08443 -0.00022 -0.00181 0.00242 0.00061 2.08504 A65 2.09145 0.00017 0.00206 -0.00289 -0.00083 2.09063 A66 2.10752 -0.00127 -0.00154 0.00047 -0.00106 2.10646 A67 2.13431 0.00110 0.00062 0.00044 0.00107 2.13538 A68 2.04132 0.00016 0.00083 -0.00086 -0.00003 2.04129 A69 2.09205 0.00007 0.00025 -0.00044 -0.00020 2.09186 A70 2.09084 -0.00010 -0.00151 0.00216 0.00066 2.09150 A71 2.10029 0.00003 0.00126 -0.00172 -0.00046 2.09983 A72 2.06836 0.00008 0.00158 -0.00236 -0.00078 2.06758 A73 2.07476 -0.00007 -0.00023 0.00028 0.00005 2.07481 A74 2.14006 -0.00001 -0.00135 0.00208 0.00073 2.14079 A75 2.06175 0.00003 0.00108 -0.00165 -0.00057 2.06117 A76 2.09921 -0.00010 -0.00225 0.00333 0.00108 2.10028 A77 2.12223 0.00007 0.00117 -0.00168 -0.00050 2.12173 A78 2.07892 0.00011 -0.00011 0.00035 0.00023 2.07916 A79 2.12241 0.00005 0.00128 -0.00187 -0.00059 2.12182 A80 2.08185 -0.00016 -0.00117 0.00152 0.00035 2.08221 A81 2.07746 0.00073 0.00104 -0.00071 0.00033 2.07779 A82 2.05347 -0.00038 -0.00036 0.00019 -0.00017 2.05330 A83 2.15226 -0.00035 -0.00068 0.00052 -0.00016 2.15209 A84 3.13497 0.00052 0.00463 -0.00034 0.00429 3.13926 A85 3.14584 -0.00021 -0.00300 0.00354 0.00054 3.14638 D1 0.00272 -0.00005 -0.00332 0.00682 0.00350 0.00622 D2 3.11641 -0.00032 0.00097 -0.00915 -0.00820 3.10822 D3 0.00454 0.00005 0.00231 -0.00422 -0.00191 0.00263 D4 -3.11578 0.00003 0.00298 -0.00482 -0.00185 -3.11762 D5 1.25802 -0.00009 -0.03957 0.05016 0.01058 1.26861 D6 -0.84930 -0.00105 -0.04115 0.04835 0.00720 -0.84210 D7 -2.94796 -0.00100 -0.04057 0.04911 0.00854 -2.93942 D8 0.00144 0.00005 0.00137 -0.00193 -0.00056 0.00088 D9 3.10895 0.00010 -0.00150 0.00428 0.00277 3.11173 D10 -0.00242 -0.00006 -0.00138 0.00144 0.00006 -0.00236 D11 -3.13244 -0.00009 -0.00457 0.00658 0.00202 -3.13042 D12 -3.10603 -0.00011 0.00203 -0.00576 -0.00374 -3.10977 D13 0.04714 -0.00013 -0.00116 -0.00063 -0.00178 0.04535 D14 -1.57420 -0.00014 -0.00768 0.01211 0.00443 -1.56978 D15 2.56525 0.00007 -0.00658 0.01043 0.00386 2.56911 D16 0.52600 0.00002 -0.00850 0.01315 0.00465 0.53065 D17 1.52559 -0.00006 -0.01133 0.01994 0.00861 1.53420 D18 -0.61814 0.00015 -0.01022 0.01827 0.00804 -0.61010 D19 -2.65740 0.00009 -0.01215 0.02098 0.00883 -2.64856 D20 -0.00003 -0.00003 -0.00097 0.00186 0.00089 0.00086 D21 3.13359 0.00001 -0.00013 0.00045 0.00032 3.13392 D22 -0.00136 -0.00000 0.00017 -0.00103 -0.00086 -0.00222 D23 -3.13485 -0.00005 -0.00068 0.00040 -0.00028 -3.13513 D24 0.00222 0.00004 0.00073 -0.00029 0.00044 0.00266 D25 3.13170 0.00007 0.00407 -0.00566 -0.00159 3.13011 D26 -0.00918 0.00003 0.00336 -0.00744 -0.00408 -0.01326 D27 -3.12240 0.00025 -0.00097 0.00871 0.00773 -3.11466 D28 0.01297 -0.00000 -0.00154 0.00412 0.00258 0.01555 D29 -3.14039 -0.00003 -0.00288 0.00525 0.00237 -3.13802 D30 0.93017 0.00010 -0.01886 0.01882 -0.00004 0.93014 D31 3.04517 -0.00016 -0.01965 0.02312 0.00346 3.04864 D32 -1.11990 0.00015 -0.01798 0.02043 0.00245 -1.11744 D33 3.05879 0.00003 -0.01672 0.01535 -0.00136 3.05743 D34 -1.10939 -0.00024 -0.01752 0.01965 0.00214 -1.10726 D35 1.00872 0.00008 -0.01585 0.01697 0.00113 1.00985 D36 -1.13502 0.00011 -0.01646 0.01593 -0.00052 -1.13555 D37 0.97997 -0.00015 -0.01725 0.02023 0.00298 0.98295 D38 3.09809 0.00016 -0.01558 0.01755 0.00197 3.10006 D39 -1.01322 -0.00059 -0.01965 -0.04855 -0.06820 -1.08142 D40 1.12112 -0.00144 -0.02419 -0.04333 -0.06752 1.05360 D41 -3.10012 -0.00058 -0.02212 -0.04255 -0.06467 3.11840 D42 -3.12393 -0.00061 -0.02143 -0.04758 -0.06900 3.09025 D43 -0.98960 -0.00146 -0.02597 -0.04235 -0.06832 -1.05792 D44 1.07235 -0.00060 -0.02389 -0.04158 -0.06547 1.00688 D45 1.04993 -0.00037 -0.02170 -0.04722 -0.06892 0.98101 D46 -3.09892 -0.00123 -0.02624 -0.04199 -0.06823 3.11603 D47 -1.03698 -0.00037 -0.02416 -0.04122 -0.06538 -1.10236 D48 -0.03600 0.00040 0.01485 0.00275 0.01760 -0.01840 D49 3.11538 0.00074 0.02156 -0.00232 0.01925 3.13462 D50 2.04330 -0.00011 0.01581 -0.00125 0.01456 2.05786 D51 -1.08851 0.00023 0.02252 -0.00632 0.01620 -1.07230 D52 -2.13199 0.00096 0.01770 -0.00159 0.01611 -2.11587 D53 1.01939 0.00130 0.02441 -0.00666 0.01776 1.03715 D54 1.00651 -0.00019 -0.00710 0.01335 0.00625 1.01276 D55 3.10077 -0.00008 -0.00603 0.01237 0.00635 3.10712 D56 -1.09261 -0.00005 -0.00397 0.00945 0.00547 -1.08714 D57 -1.14090 0.00025 -0.00166 0.00388 0.00222 -1.13868 D58 0.95337 0.00036 -0.00059 0.00290 0.00232 0.95569 D59 3.04317 0.00039 0.00147 -0.00002 0.00145 3.04462 D60 3.08283 -0.00021 -0.00510 0.00813 0.00302 3.08585 D61 -1.10609 -0.00010 -0.00403 0.00715 0.00312 -1.10297 D62 0.98371 -0.00007 -0.00198 0.00423 0.00225 0.98596 D63 2.40768 -0.00001 -0.01216 0.00686 -0.00530 2.40238 D64 -0.76474 -0.00026 -0.00742 -0.01076 -0.01818 -0.78291 D65 -1.72039 -0.00029 -0.01688 0.01327 -0.00361 -1.72400 D66 1.39037 -0.00053 -0.01215 -0.00434 -0.01649 1.37389 D67 0.34793 -0.00035 -0.01360 0.00713 -0.00647 0.34145 D68 -2.82449 -0.00059 -0.00887 -0.01048 -0.01935 -2.84384 D69 -0.01066 -0.00004 -0.00099 0.00109 0.00010 -0.01056 D70 -3.13953 -0.00001 0.00047 -0.00016 0.00032 -3.13921 D71 3.10757 -0.00002 -0.00167 0.00167 0.00001 3.10758 D72 -0.02130 0.00001 -0.00021 0.00043 0.00022 -0.02108 D73 2.84176 0.00004 0.00068 -0.00030 0.00038 2.84215 D74 -0.30176 0.00002 -0.00029 0.00084 0.00054 -0.30122 D75 -0.31317 0.00001 -0.00084 0.00099 0.00015 -0.31302 D76 2.82649 -0.00001 -0.00182 0.00212 0.00030 2.82679 D77 3.12891 -0.00002 -0.00183 0.00258 0.00075 3.12966 D78 -0.02947 -0.00004 -0.00348 0.00459 0.00111 -0.02836 D79 -0.01077 -0.00000 -0.00086 0.00146 0.00060 -0.01017 D80 3.11404 -0.00003 -0.00251 0.00346 0.00095 3.11499 D81 -3.13228 0.00003 0.00197 -0.00267 -0.00069 -3.13297 D82 0.00107 0.00005 0.00309 -0.00410 -0.00101 0.00006 D83 0.00742 0.00001 0.00102 -0.00156 -0.00054 0.00688 D84 3.14077 0.00003 0.00213 -0.00299 -0.00085 3.13991 D85 0.00688 -0.00001 -0.00016 0.00002 -0.00013 0.00674 D86 3.13962 -0.00002 -0.00048 0.00040 -0.00008 3.13953 D87 -3.11813 0.00002 0.00149 -0.00198 -0.00049 -3.11862 D88 0.01461 0.00001 0.00117 -0.00161 -0.00044 0.01417 D89 3.13884 0.00002 0.00129 -0.00187 -0.00058 3.13826 D90 0.00045 0.00002 0.00105 -0.00144 -0.00039 0.00006 D91 0.00608 0.00002 0.00159 -0.00222 -0.00063 0.00545 D92 -3.13230 0.00002 0.00135 -0.00179 -0.00044 -3.13274 D93 3.14106 -0.00001 -0.00114 0.00177 0.00063 -3.14149 D94 0.00331 -0.00003 -0.00190 0.00256 0.00066 0.00396 D95 -0.00375 -0.00001 -0.00090 0.00134 0.00044 -0.00330 D96 -3.14150 -0.00003 -0.00166 0.00213 0.00046 -3.14103 D97 -0.00025 -0.00000 -0.00014 0.00017 0.00003 -0.00023 D98 -3.13357 -0.00003 -0.00125 0.00158 0.00033 -3.13323 D99 3.13749 0.00002 0.00062 -0.00061 0.00001 3.13749 D100 0.00418 -0.00001 -0.00049 0.00080 0.00031 0.00449 D101 -3.12783 0.00006 0.00238 -0.00193 0.00046 -3.12737 D102 0.01278 0.00015 0.00042 0.00163 0.00205 0.01483 D103 0.00448 -0.00025 -0.00398 0.00289 -0.00110 0.00339 D104 -3.13809 -0.00017 -0.00594 0.00644 0.00050 -3.13760 D105 -0.01494 0.00041 0.00050 0.00237 0.00288 -0.01206 D106 3.12752 -0.00011 -0.00316 0.00285 -0.00030 3.12722 D107 3.13609 0.00074 0.00700 -0.00253 0.00447 3.14056 D108 -0.00464 0.00023 0.00334 -0.00205 0.00129 -0.00335 D109 3.13933 0.00012 0.00217 -0.00179 0.00037 3.13971 D110 -0.00144 0.00010 0.00204 -0.00198 0.00006 -0.00138 D111 -0.00127 0.00004 0.00414 -0.00537 -0.00123 -0.00250 D112 3.14114 0.00002 0.00402 -0.00556 -0.00154 3.13960 D113 3.14065 0.00008 0.00070 -0.00016 0.00054 3.14119 D114 0.00097 -0.00007 -0.00128 0.00110 -0.00019 0.00078 D115 -0.00176 0.00010 0.00083 0.00002 0.00085 -0.00091 D116 -3.14144 -0.00005 -0.00116 0.00128 0.00012 -3.14132 D117 0.00171 -0.00013 -0.00156 0.00088 -0.00068 0.00103 D118 -3.13808 -0.00024 -0.00221 0.00063 -0.00158 -3.13966 D119 3.14137 0.00002 0.00046 -0.00039 0.00006 3.14143 D120 0.00158 -0.00009 -0.00020 -0.00064 -0.00084 0.00074 D121 -3.13919 -0.00055 -0.00417 0.00063 -0.00354 3.14045 D122 0.00155 -0.00003 -0.00056 0.00016 -0.00040 0.00114 D123 0.00064 -0.00044 -0.00353 0.00087 -0.00266 -0.00202 D124 3.14138 0.00007 0.00008 0.00040 0.00048 -3.14133 Item Value Threshold Converged? Maximum Force 0.002229 0.000002 NO RMS Force 0.000504 0.000001 NO Maximum Displacement 0.354600 0.000006 NO RMS Displacement 0.092952 0.000004 NO Predicted change in Energy=-2.901794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977469 7.914034 6.685577 2 9 0 -2.000656 10.793483 2.800127 3 9 0 2.389746 9.362924 -0.031550 4 8 0 1.088265 8.445608 4.495704 5 7 0 1.123918 11.236033 5.071823 6 7 0 2.138846 10.978709 5.928577 7 7 0 2.704814 12.644036 4.516169 8 7 0 -0.488710 7.384421 6.503999 9 7 0 3.761688 4.211290 11.986610 10 6 0 3.059302 11.844485 5.556002 11 6 0 1.482495 12.227786 4.240433 12 6 0 -0.102451 10.462790 5.112649 13 6 0 -0.053060 9.212591 4.193489 14 6 0 -1.350258 8.361258 4.393547 15 6 0 -1.381127 7.149917 3.451080 16 6 0 -1.473372 7.889032 5.820379 17 6 0 -2.194330 7.207119 8.041750 18 6 0 -0.873599 6.999679 7.774566 19 6 0 2.981736 4.686962 11.275699 20 6 0 0.121223 6.410418 8.688456 21 6 0 -0.118915 6.338123 10.065390 22 6 0 0.812720 5.771117 10.916683 23 6 0 2.011423 5.271716 10.397179 24 6 0 2.267264 5.344969 9.025045 25 6 0 1.325998 5.910999 8.182349 26 6 0 0.074710 9.651511 2.738215 27 6 0 1.191119 9.297718 1.984404 28 6 0 1.297114 9.719402 0.670986 29 6 0 0.328572 10.490278 0.054161 30 6 0 -0.791464 10.848100 0.793403 31 6 0 -0.894767 10.425607 2.105522 32 1 0 4.016367 11.907858 6.054841 33 1 0 0.828713 12.614769 3.472610 34 1 0 0.913847 8.015987 5.356136 35 1 0 -2.206394 9.000851 4.171885 36 1 0 -2.746361 6.969536 8.938333 37 1 0 -1.034589 6.741128 10.481991 38 1 0 0.619409 5.721016 11.981715 39 1 0 3.196401 4.957038 8.624112 40 1 0 1.518421 5.961905 7.118066 41 1 0 1.970736 8.694208 2.428405 42 1 0 0.450009 10.799466 -0.976814 43 1 0 -1.584986 11.448934 0.365868 44 1 0 -0.933377 11.109041 4.832865 45 1 0 -0.235969 10.154010 6.148029 46 1 0 -0.503758 6.521612 3.613211 47 1 0 -2.276453 6.552118 3.632058 48 1 0 -1.392150 7.471417 2.408229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933772 0.000000 3 F 8.719293 5.416689 0.000000 4 O 4.648473 4.234256 4.799099 0.000000 5 N 5.519171 3.888368 5.581690 2.849501 0.000000 6 N 6.011818 5.192011 6.180358 3.094099 1.352894 7 N 7.705037 5.339550 5.616646 4.498939 2.188712 8 N 2.550956 5.256077 7.410356 2.765179 4.414364 9 N 9.339566 12.685477 13.147537 9.010567 10.203878 10 C 7.291569 5.856844 6.150381 4.069592 2.085751 11 C 6.669217 4.032870 5.223062 3.811227 1.342892 12 C 4.151624 3.010033 5.820956 2.422281 1.450362 13 C 4.055726 2.869461 4.882710 1.407913 2.500212 14 C 2.846264 2.979551 5.879835 2.442119 3.853042 15 C 3.687025 3.752750 5.589776 2.977910 5.059486 16 C 1.735366 4.223244 7.165272 2.937095 4.302171 17 C 1.718208 6.354063 9.530971 4.988359 6.005279 18 C 2.539332 6.356748 8.784634 4.085408 5.407549 19 C 8.185068 11.573640 12.250263 7.980037 9.210315 20 C 3.984254 7.641076 9.481666 4.759868 6.113264 21 C 4.698719 8.727842 10.834713 6.076198 7.104215 22 C 6.071234 9.950765 11.629785 6.961164 8.007780 23 C 6.756247 10.212829 11.208902 6.764113 8.044884 24 C 6.291297 9.308654 9.908626 5.614172 7.186086 25 C 4.977178 7.992095 8.973042 4.480191 6.170267 26 C 5.283586 2.369615 3.621364 2.360140 3.009530 27 C 6.433718 3.618031 2.346280 2.653921 3.646057 28 C 7.596493 4.069666 1.347026 4.036662 4.658061 29 C 7.844910 3.613525 2.350896 4.948243 5.134749 30 C 6.935782 2.343517 3.606438 4.797122 4.703622 31 C 5.623393 1.356761 4.060098 3.683175 3.678426 32 H 8.078502 6.931057 6.794610 4.794983 3.127928 33 H 6.848874 3.431420 5.028962 4.300697 2.132027 34 H 4.113410 4.768857 5.746275 0.977415 3.239392 35 H 2.845061 2.266622 6.238947 3.356774 4.110584 36 H 2.453650 7.270228 10.609746 6.051454 6.937720 37 H 4.423037 8.738758 11.363733 6.576275 7.357530 38 H 6.767270 10.811856 12.677387 7.980200 8.855313 39 H 7.114662 9.746399 9.745922 5.801561 7.505979 40 H 4.920455 7.373781 7.965121 3.637389 5.670906 41 H 6.573957 4.507448 2.583434 2.261478 3.763726 42 H 8.876123 4.502342 2.592249 5.991366 6.101701 43 H 7.373822 2.554999 4.506426 5.763834 5.434105 44 H 4.221246 2.317473 6.144478 3.360743 2.075016 45 H 3.580820 3.838162 6.760724 2.720737 2.044085 46 H 4.183003 4.598988 5.452495 2.648602 5.196407 47 H 3.416169 4.330976 6.564760 3.956326 5.964436 48 H 4.583104 3.399998 4.881912 3.385123 5.253348 6 7 8 9 10 6 N 0.000000 7 N 2.255777 0.000000 8 N 4.489328 6.466345 0.000000 9 N 9.226665 11.315285 7.628478 0.000000 10 C 1.317429 1.358748 5.777478 10.005585 0.000000 11 C 2.200186 1.320363 5.698031 11.378145 2.089010 12 C 2.440352 3.604769 3.400206 10.063009 3.478839 13 C 3.306683 4.414160 2.978330 10.014891 4.297685 14 C 4.623982 5.899224 2.480016 10.050315 5.738326 15 C 5.760890 6.929263 3.189312 10.389386 6.796107 16 C 4.754570 6.462838 1.300587 8.885608 6.021681 17 C 6.121013 8.123509 2.303314 7.746681 7.435371 18 C 5.321201 7.435117 1.382211 6.855823 6.622830 19 C 8.299895 10.444279 6.487635 1.157577 9.162482 20 C 5.705876 7.933531 2.468310 5.382097 6.926302 21 C 6.614056 8.861819 3.730281 4.824270 7.794592 22 C 7.332041 9.580377 4.875270 3.503458 8.406535 23 C 7.249442 9.456118 5.086359 2.591181 8.230208 24 C 6.429901 8.590564 4.255635 3.505624 7.409810 25 C 5.605524 7.789467 2.877673 4.826385 6.716271 26 C 4.024987 4.362772 4.431508 11.345599 4.653692 27 C 4.390947 4.460824 5.187414 11.511893 4.767855 28 C 5.471438 5.031952 6.531871 12.824070 5.611120 29 C 6.166394 5.494972 7.205185 13.913853 6.289754 30 C 5.913864 5.413718 6.685778 13.786455 6.205122 31 C 4.911667 4.867199 5.362862 12.567267 5.436330 32 H 2.098654 2.151660 6.399917 9.720489 1.081124 33 H 3.228764 2.147005 6.187201 12.317021 3.147918 34 H 3.256690 5.033085 1.919279 8.157763 4.393212 35 H 5.087140 6.124647 3.316932 10.937451 6.142441 36 H 6.999810 9.026118 3.345908 7.697702 8.301266 37 H 6.982933 9.187954 4.066477 5.627454 8.189601 38 H 8.160423 10.392859 5.830971 3.486145 9.205419 39 H 6.681680 8.729650 4.895622 3.490284 7.541154 40 H 5.193085 7.268306 2.535588 5.639115 6.278463 41 H 4.183110 4.527557 4.937092 10.708097 4.570676 42 H 7.111169 6.217673 8.276852 14.913807 7.111833 43 H 6.710572 6.087336 7.443033 14.697349 6.975913 44 H 3.264372 3.961432 4.106484 10.990845 4.123747 45 H 2.523496 4.184663 2.803785 9.240466 3.750601 46 H 5.675385 6.970965 3.016839 9.677057 6.693490 47 H 6.660599 7.918721 3.483791 10.570580 7.757641 48 H 6.096055 6.927086 4.195128 11.354993 6.989108 11 12 13 14 15 11 C 0.000000 12 C 2.527454 0.000000 13 C 3.384011 1.552511 0.000000 14 C 4.795621 2.547659 1.564454 0.000000 15 C 5.882871 3.920581 2.563116 1.535104 0.000000 16 C 5.482533 3.000757 2.532957 1.507980 2.483623 17 C 7.292197 4.853347 4.839015 3.918402 4.662491 18 C 6.736051 4.435494 4.288867 3.675920 4.355765 19 C 10.421454 8.991973 8.935827 8.923600 9.291146 20 C 7.448472 5.409080 5.299743 4.941384 5.498548 21 C 8.436988 6.445369 6.538052 6.146469 6.782425 22 C 9.311793 7.519052 7.602280 7.344290 7.902486 23 C 9.304418 7.703374 7.634026 7.542530 7.955208 24 C 8.419117 6.863998 6.609563 6.605697 6.902005 25 C 7.447482 5.672946 5.358481 5.246059 5.590023 26 C 3.297834 2.515451 1.525385 2.536811 2.980874 27 C 3.709430 3.580033 2.536787 3.624849 3.657955 28 C 4.366613 4.715907 3.806292 4.765564 4.637257 29 C 4.677108 5.076892 4.348812 5.116783 5.061634 30 C 4.353900 4.390797 3.844570 4.411086 4.592114 31 C 3.668388 3.109978 2.557242 3.115136 3.574524 32 H 3.132880 4.465490 5.223918 6.643714 7.651831 33 H 1.080157 2.861435 3.587757 4.867073 5.894783 34 H 4.394019 2.660638 1.928347 2.484344 3.105838 35 H 4.901603 2.729264 2.163827 1.091413 2.150950 36 H 8.222085 5.816265 5.899043 4.953894 5.657415 37 H 8.683097 6.599203 6.827649 6.308218 7.051306 38 H 10.149405 8.377922 8.561529 8.272289 8.877818 39 H 8.661287 7.316153 6.949759 7.082266 7.247258 40 H 6.895167 5.187185 4.646468 4.627009 4.823437 41 H 4.001000 3.825069 2.734958 3.873196 3.829580 42 H 5.506886 6.123735 5.431693 6.166572 6.023165 43 H 5.002830 5.069746 4.690279 5.080457 5.295436 44 H 2.727454 1.089201 2.186386 2.813735 4.217165 45 H 3.300392 1.088661 2.177142 2.744778 4.196367 46 H 6.074457 4.235829 2.789484 2.170204 1.091251 47 H 6.834692 4.712939 3.512379 2.170412 1.091662 48 H 5.851804 4.233855 2.830549 2.176020 1.091339 16 17 18 19 20 16 C 0.000000 17 C 2.432955 0.000000 18 C 2.229242 1.363359 0.000000 19 C 7.737037 6.603127 5.698263 0.000000 20 C 3.599291 2.532735 1.473803 4.224531 0.000000 21 C 4.718049 3.026157 2.501016 3.715537 1.399585 22 C 5.973616 4.401102 3.771729 2.451309 2.419064 23 C 6.319908 5.194439 4.264658 1.433611 2.790920 24 C 5.543870 4.933588 3.763879 2.451304 2.419497 25 C 4.162690 3.753985 2.487919 3.715985 1.398945 26 C 3.873323 6.265067 5.770297 10.294959 6.775855 27 C 4.878383 7.247296 6.562775 10.525851 7.377364 28 C 6.127161 8.534044 7.910104 11.858471 8.752824 29 C 6.577443 8.996985 8.557695 12.908937 9.551927 30 C 5.872953 8.231847 7.972059 12.730876 9.102631 31 C 4.535324 6.876505 6.623858 11.491365 7.777467 32 H 6.807582 8.038502 7.138589 8.970460 7.233943 33 H 5.757101 7.697955 7.275571 11.330218 8.136312 34 H 2.435253 4.186592 3.174374 7.099281 3.782917 35 H 2.119198 4.265381 4.331321 9.797474 5.703294 36 H 3.491075 1.079373 2.205108 6.594279 2.932250 37 H 4.820875 2.741701 2.724503 4.580441 2.159176 38 H 6.858723 5.064481 4.643723 2.673633 3.401326 39 H 6.185813 5.870434 4.632388 2.673937 3.401937 40 H 3.787959 4.023465 2.688816 4.588320 2.149291 41 H 4.900580 7.146247 6.288331 9.764976 6.915536 42 H 7.640149 10.061410 9.632081 13.924670 10.620231 43 H 6.514374 8.791101 8.671260 13.623643 9.877412 44 H 3.411047 5.206913 5.054111 9.903601 6.168859 45 H 2.601663 4.013169 3.605828 8.156913 4.538264 46 H 2.771567 4.789563 4.205022 8.615587 5.114790 47 H 2.687197 4.458828 4.396440 9.463224 5.597865 48 H 3.438571 5.696481 5.411932 10.272103 6.546547 21 22 23 24 25 21 C 0.000000 22 C 1.383524 0.000000 23 C 2.405338 1.398634 0.000000 24 C 2.786130 2.423963 1.397703 0.000000 25 C 2.411649 2.785607 2.404987 1.384380 0.000000 26 C 8.043850 9.082370 9.032895 7.929553 6.722778 27 C 8.705040 9.610708 9.362498 8.145731 7.064176 28 C 10.084295 10.990810 10.718721 9.479829 8.421719 29 C 10.847365 11.853238 11.706553 10.521857 9.382542 30 C 10.332568 11.438093 11.453591 10.363407 9.135379 31 C 8.981591 10.110210 10.186271 9.148285 7.889316 32 H 8.012928 8.459341 8.180103 7.413028 6.908451 33 H 9.151996 10.111877 10.162130 9.260073 8.207891 34 H 5.104791 5.997445 5.843612 4.735711 3.548002 35 H 6.795667 8.064647 8.393493 7.545346 6.173233 36 H 2.927869 4.244660 5.258074 5.270975 4.275058 37 H 1.083711 2.131298 3.382981 3.869650 3.398506 38 H 2.144352 1.083592 2.156462 3.405692 3.869179 39 H 3.869884 3.405957 2.155681 1.083759 2.145601 40 H 3.392511 3.868321 3.387033 2.139613 1.082736 41 H 8.260830 9.051869 8.672742 7.404119 6.424158 42 H 11.922983 12.917861 12.742125 11.536513 10.418961 43 H 11.061216 12.219096 12.317443 11.272957 10.011990 44 H 7.127716 8.279803 8.585325 7.813002 6.583575 45 H 5.469955 6.561216 6.851485 6.137611 4.957957 46 H 6.466250 7.459026 7.342384 6.192818 4.959625 47 H 6.788853 7.951020 8.111238 7.154501 5.838993 48 H 7.844590 8.952445 8.958031 7.854638 6.569908 26 27 28 29 30 26 C 0.000000 27 C 1.392757 0.000000 28 C 2.402565 1.383517 0.000000 29 C 2.823495 2.427349 1.383038 0.000000 30 C 2.442208 2.784386 2.377205 1.388883 0.000000 31 C 1.392627 2.374389 2.713109 2.389314 1.382327 32 H 5.623857 5.600296 6.416352 7.184533 7.205627 33 H 3.144639 3.653618 4.056063 4.055785 3.595031 34 H 3.198844 3.617775 4.999915 5.880103 5.634491 35 H 2.771678 4.051703 5.004715 5.059653 4.102255 36 H 7.320716 8.323539 9.605232 10.038892 9.230643 37 H 8.346672 9.148711 10.514884 11.164854 10.525924 38 H 10.059214 10.633244 12.015780 12.849008 12.387732 39 H 8.150264 8.182198 9.462537 10.596473 10.579588 40 H 5.905979 6.131008 7.465427 8.474707 8.319365 41 H 2.146469 1.081279 2.143202 3.399942 3.865519 42 H 3.906417 3.401956 2.144614 1.083169 2.162704 43 H 3.407837 3.867060 3.375038 2.162843 1.083266 44 H 2.743755 3.988497 4.922136 4.981104 4.050369 45 H 3.460615 4.483925 5.704141 6.129193 5.427924 46 H 3.300986 3.637634 4.703795 5.395361 5.172291 47 H 3.991636 4.719867 5.618720 5.924239 5.358975 48 H 2.648279 3.191909 3.911981 4.197147 3.790841 31 32 33 34 35 31 C 0.000000 32 H 6.474057 0.000000 33 H 3.103505 4.162785 0.000000 34 H 4.432138 5.025980 4.970284 0.000000 35 H 2.831987 7.121725 4.770876 3.479701 0.000000 36 H 7.877825 8.856413 8.632725 5.227267 5.209302 37 H 9.152058 8.473896 9.332898 5.629925 6.804184 38 H 11.043781 9.216517 10.953197 7.017968 8.929498 39 H 9.441129 7.455695 9.528104 5.024627 8.084859 40 H 7.132581 6.536401 7.617457 2.772933 5.638211 41 H 3.363496 5.259580 4.214900 3.185688 4.536758 42 H 3.383636 7.961885 4.820386 6.933193 6.066349 43 H 2.133073 7.996886 4.103287 6.552258 4.567825 44 H 2.811934 5.160552 2.687466 3.640472 2.549889 45 H 4.104831 4.600764 3.787710 2.553490 3.019519 46 H 4.203236 7.443436 6.238735 2.698250 3.059038 47 H 4.386717 8.611238 6.813459 3.910675 2.508509 48 H 3.011024 7.888716 5.702562 3.782108 2.472376 36 37 38 39 40 36 H 0.000000 37 H 2.316294 0.000000 38 H 4.706314 2.454692 0.000000 39 H 6.282142 4.953380 4.300936 0.000000 40 H 4.745215 4.294304 4.951902 2.468511 0.000000 41 H 8.222205 8.815143 10.096123 7.338629 5.446374 42 H 11.099337 12.246565 13.919154 11.569547 9.490553 43 H 9.741712 11.171496 13.137592 11.541446 9.237468 44 H 6.105512 7.141536 9.085595 8.323207 6.142188 45 H 4.922270 5.573938 7.376653 6.702288 4.646784 46 H 5.795414 6.892758 8.481411 6.422476 4.084910 47 H 5.343370 6.964161 8.876572 7.577402 5.186682 48 H 6.687901 8.114605 9.937903 8.124906 5.738695 41 42 43 44 45 41 H 0.000000 42 H 4.282551 0.000000 43 H 4.948307 2.523056 0.000000 44 H 4.477357 5.980131 4.527051 0.000000 45 H 4.564665 7.186833 6.077011 1.768649 0.000000 46 H 3.499580 6.346498 5.999400 4.766197 4.437491 47 H 4.906725 6.834857 5.926629 4.900137 4.844307 48 H 3.578356 5.091953 4.475385 4.395639 4.745436 46 47 48 46 H 0.000000 47 H 1.773058 0.000000 48 H 1.772950 1.767727 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2290973 0.0721768 0.0652530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.7971725582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.034289 -0.000406 -0.002381 Rot= 0.999999 -0.000229 -0.000500 0.000923 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2440 2226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2248 200. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77353011 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000358879 0.000755422 -0.000162974 2 9 -0.000412802 0.000447883 0.000423730 3 9 -0.001254923 0.000394724 0.000633440 4 8 -0.001962237 0.000394086 0.000320133 5 7 -0.000355384 -0.001365038 0.001167394 6 7 -0.000249870 -0.000826913 0.000403828 7 7 -0.001225214 -0.000284274 -0.000478383 8 7 -0.000250441 0.000715404 0.000426213 9 7 -0.000515143 0.000494195 -0.000599759 10 6 -0.001333576 0.000261168 -0.000779194 11 6 0.001976291 0.001400958 0.000243742 12 6 0.001319691 0.000045593 -0.000404690 13 6 0.000645507 -0.000229274 0.000180401 14 6 0.000474946 0.000133729 0.000238918 15 6 -0.000071498 -0.000207289 0.000197578 16 6 0.000348912 -0.000615228 -0.000415804 17 6 -0.000085055 -0.000175393 -0.000167484 18 6 0.000491775 -0.000019264 -0.000194870 19 6 0.000772611 -0.000874446 0.001064427 20 6 0.000303313 -0.000019068 0.000047777 21 6 0.000436475 -0.000268906 -0.000671869 22 6 0.000270663 -0.000005204 -0.000849195 23 6 0.000207439 0.000070233 0.000078267 24 6 -0.000913656 0.000309716 0.000553089 25 6 -0.000560036 0.000156381 0.000161853 26 6 -0.000027886 -0.000152447 -0.000529241 27 6 -0.000125491 0.000014799 0.000277626 28 6 0.001287103 -0.000289938 -0.000838464 29 6 0.000072156 -0.000091993 -0.000045251 30 6 0.000038640 -0.000071858 0.000152408 31 6 0.000417281 0.000116165 -0.000232510 32 1 -0.000157169 -0.000026700 -0.000101202 33 1 0.000168393 0.000060480 -0.000309825 34 1 0.000964664 -0.000352620 -0.000487887 35 1 -0.000143968 0.000220973 -0.000074225 36 1 0.000111422 -0.000069630 -0.000089284 37 1 -0.000146429 0.000189684 -0.000090935 38 1 0.000307667 -0.000125256 0.000064737 39 1 0.000049182 -0.000012472 0.000270231 40 1 -0.000220426 0.000224076 -0.000125616 41 1 0.000002782 0.000113559 0.000182752 42 1 0.000149721 -0.000067347 0.000064683 43 1 -0.000126118 0.000014262 0.000101061 44 1 -0.000389771 0.000253888 -0.000469168 45 1 -0.000005201 -0.000347157 0.000627840 46 1 0.000145249 0.000125736 0.000003478 47 1 -0.000111980 -0.000262447 0.000045948 48 1 0.000041269 -0.000152953 0.000186277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976291 RMS 0.000523451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120711 RMS 0.000392892 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= -1.70D-04 DEPred=-2.90D-04 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.5227D-01 6.3438D-01 Trust test= 5.87D-01 RLast= 2.11D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00246 0.00303 0.00463 0.00602 0.00799 Eigenvalues --- 0.01096 0.01115 0.01233 0.01502 0.01590 Eigenvalues --- 0.01654 0.01683 0.01751 0.01812 0.01842 Eigenvalues --- 0.02047 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02225 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02382 0.02486 Eigenvalues --- 0.02534 0.02552 0.02583 0.04199 0.04478 Eigenvalues --- 0.04925 0.05363 0.05407 0.05547 0.05612 Eigenvalues --- 0.05876 0.06654 0.07304 0.09588 0.12635 Eigenvalues --- 0.15511 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16345 0.16513 Eigenvalues --- 0.17695 0.18924 0.20407 0.21874 0.22056 Eigenvalues --- 0.22307 0.22672 0.23203 0.23520 0.23683 Eigenvalues --- 0.23735 0.24310 0.24623 0.24937 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25156 Eigenvalues --- 0.26278 0.27239 0.27918 0.28974 0.29192 Eigenvalues --- 0.30561 0.31073 0.32985 0.34317 0.34555 Eigenvalues --- 0.34657 0.34711 0.34836 0.34894 0.35241 Eigenvalues --- 0.35466 0.35523 0.35534 0.35578 0.35620 Eigenvalues --- 0.35638 0.35710 0.35858 0.35952 0.36097 Eigenvalues --- 0.36237 0.38942 0.40435 0.42184 0.42802 Eigenvalues --- 0.43310 0.43320 0.44162 0.46062 0.46683 Eigenvalues --- 0.46920 0.47090 0.47183 0.47400 0.47489 Eigenvalues --- 0.48265 0.48502 0.48644 0.50220 0.51852 Eigenvalues --- 0.52077 0.53246 0.54059 0.56108 0.60164 Eigenvalues --- 0.63489 0.64918 1.30093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.24135615D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33905 0.22504 0.43427 0.00163 Iteration 1 RMS(Cart)= 0.04185127 RMS(Int)= 0.00017581 Iteration 2 RMS(Cart)= 0.00048961 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27937 0.00002 0.00212 -0.00117 0.00095 3.28031 R2 3.24694 0.00030 0.00060 0.00027 0.00087 3.24781 R3 2.56391 0.00067 0.00104 0.00007 0.00111 2.56501 R4 2.54551 -0.00145 -0.00298 0.00030 -0.00268 2.54283 R5 2.66057 -0.00087 -0.00282 0.00048 -0.00234 2.65823 R6 1.84705 -0.00045 -0.00249 0.00093 -0.00156 1.84549 R7 2.55660 -0.00085 0.00017 -0.00100 -0.00083 2.55577 R8 2.53770 0.00123 0.00174 0.00041 0.00215 2.53984 R9 2.74079 -0.00142 -0.00302 -0.00004 -0.00305 2.73773 R10 2.48958 -0.00005 -0.00020 0.00002 -0.00017 2.48941 R11 2.56766 -0.00024 -0.00013 -0.00018 -0.00031 2.56736 R12 2.49513 -0.00212 -0.00194 -0.00091 -0.00285 2.49227 R13 2.45775 -0.00046 -0.00119 0.00035 -0.00084 2.45691 R14 2.61200 -0.00067 -0.00048 -0.00028 -0.00076 2.61124 R15 2.18750 -0.00092 -0.00038 -0.00013 -0.00051 2.18700 R16 2.04303 -0.00019 -0.00005 -0.00031 -0.00036 2.04267 R17 2.04120 0.00014 0.00029 -0.00000 0.00028 2.04148 R18 2.93382 -0.00072 -0.00020 -0.00051 -0.00070 2.93312 R19 2.05829 0.00057 0.00050 0.00048 0.00099 2.05928 R20 2.05727 0.00070 0.00072 0.00014 0.00086 2.05813 R21 2.95639 -0.00082 -0.00182 0.00078 -0.00104 2.95535 R22 2.88256 -0.00006 0.00103 -0.00111 -0.00008 2.88248 R23 2.90093 0.00013 -0.00014 0.00020 0.00006 2.90099 R24 2.84967 -0.00091 -0.00151 0.00012 -0.00140 2.84827 R25 2.06247 0.00026 0.00049 0.00003 0.00052 2.06299 R26 2.06217 0.00005 -0.00013 0.00001 -0.00011 2.06205 R27 2.06294 0.00024 0.00015 0.00026 0.00041 2.06335 R28 2.06233 -0.00022 0.00002 -0.00018 -0.00016 2.06217 R29 2.57638 0.00020 0.00025 -0.00003 0.00022 2.57659 R30 2.03972 -0.00012 -0.00006 -0.00015 -0.00021 2.03951 R31 2.78508 -0.00012 -0.00025 0.00013 -0.00011 2.78497 R32 2.70913 0.00061 0.00043 0.00048 0.00091 2.71005 R33 2.64483 -0.00070 -0.00052 -0.00044 -0.00096 2.64388 R34 2.64362 -0.00096 -0.00051 -0.00067 -0.00119 2.64244 R35 2.61448 0.00022 -0.00020 0.00034 0.00013 2.61461 R36 2.04792 0.00016 0.00030 0.00005 0.00035 2.04826 R37 2.64303 -0.00071 -0.00022 -0.00064 -0.00086 2.64218 R38 2.04769 0.00001 0.00017 -0.00008 0.00010 2.04779 R39 2.64128 -0.00050 -0.00030 -0.00037 -0.00068 2.64060 R40 2.61610 0.00031 -0.00017 0.00041 0.00024 2.61634 R41 2.04801 -0.00005 0.00015 -0.00016 -0.00001 2.04800 R42 2.04607 0.00009 0.00009 0.00003 0.00011 2.04619 R43 2.63193 -0.00031 -0.00001 -0.00037 -0.00038 2.63155 R44 2.63168 -0.00001 -0.00014 0.00012 -0.00002 2.63166 R45 2.61447 0.00009 0.00052 -0.00024 0.00028 2.61475 R46 2.04332 0.00001 -0.00008 0.00013 0.00006 2.04338 R47 2.61356 -0.00011 0.00036 -0.00025 0.00010 2.61367 R48 2.62461 0.00025 -0.00013 0.00031 0.00018 2.62479 R49 2.04689 -0.00006 0.00004 -0.00010 -0.00006 2.04683 R50 2.61222 -0.00017 -0.00023 -0.00002 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-3.13323 -0.00004 -0.00078 -0.00023 -0.00101 -3.13424 D99 3.13749 0.00002 0.00021 0.00030 0.00051 3.13800 D100 0.00449 -0.00002 -0.00051 0.00010 -0.00041 0.00408 D101 -3.12737 0.00004 0.00100 0.00101 0.00201 -3.12537 D102 0.01483 0.00003 -0.00036 0.00120 0.00084 0.01567 D103 0.00339 -0.00014 -0.00195 -0.00167 -0.00362 -0.00024 D104 -3.13760 -0.00015 -0.00331 -0.00148 -0.00479 3.14080 D105 -0.01206 0.00009 -0.00093 0.00129 0.00035 -0.01171 D106 3.12722 -0.00005 -0.00162 -0.00081 -0.00243 3.12479 D107 3.14056 0.00028 0.00207 0.00403 0.00610 -3.13653 D108 -0.00335 0.00014 0.00138 0.00193 0.00332 -0.00003 D109 3.13971 0.00007 0.00102 0.00075 0.00177 3.14148 D110 -0.00138 0.00005 0.00133 0.00026 0.00158 0.00020 D111 -0.00250 0.00008 0.00239 0.00056 0.00295 0.00045 D112 3.13960 0.00006 0.00269 0.00006 0.00275 -3.14083 D113 3.14119 0.00004 0.00032 0.00052 0.00083 -3.14116 D114 0.00078 -0.00004 -0.00046 -0.00050 -0.00096 -0.00019 D115 -0.00091 0.00006 0.00001 0.00101 0.00103 0.00012 D116 -3.14132 -0.00002 -0.00077 -0.00000 -0.00077 3.14109 D117 0.00103 -0.00006 -0.00062 -0.00079 -0.00141 -0.00038 D118 -3.13966 -0.00010 -0.00059 -0.00146 -0.00205 3.14148 D119 3.14143 0.00002 0.00017 0.00024 0.00041 -3.14135 D120 0.00074 -0.00002 0.00021 -0.00043 -0.00023 0.00051 D121 3.14045 -0.00018 -0.00077 -0.00277 -0.00354 3.13692 D122 0.00114 -0.00004 -0.00009 -0.00070 -0.00079 0.00035 D123 -0.00202 -0.00014 -0.00080 -0.00211 -0.00292 -0.00494 D124 -3.14133 -0.00000 -0.00013 -0.00005 -0.00017 -3.14150 Item Value Threshold Converged? Maximum Force 0.002121 0.000002 NO RMS Force 0.000393 0.000001 NO Maximum Displacement 0.169830 0.000006 NO RMS Displacement 0.041926 0.000004 NO Predicted change in Energy=-1.128800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979952 7.903344 6.660762 2 9 0 -1.991526 10.832496 2.834148 3 9 0 2.342777 9.387546 -0.075441 4 8 0 1.088451 8.418370 4.450746 5 7 0 1.133118 11.186963 5.092419 6 7 0 2.137505 10.906621 5.953670 7 7 0 2.730520 12.589129 4.570677 8 7 0 -0.487833 7.382344 6.491287 9 7 0 3.767956 4.278676 12.009573 10 6 0 3.067395 11.770680 5.601411 11 6 0 1.508495 12.188388 4.278386 12 6 0 -0.098124 10.423745 5.112556 13 6 0 -0.054425 9.189700 4.172152 14 6 0 -1.348231 8.333642 4.369688 15 6 0 -1.365712 7.114163 3.437372 16 6 0 -1.473416 7.872000 5.799021 17 6 0 -2.197209 7.210041 8.024752 18 6 0 -0.874272 7.007799 7.763992 19 6 0 2.983749 4.742100 11.295697 20 6 0 0.121194 6.432198 8.685755 21 6 0 -0.121301 6.369912 10.062250 22 6 0 0.810961 5.814395 10.920517 23 6 0 2.013223 5.316039 10.409524 24 6 0 2.270903 5.380480 9.037657 25 6 0 1.329428 5.935080 8.187422 26 6 0 0.062291 9.653896 2.723854 27 6 0 1.165989 9.299807 1.952049 28 6 0 1.264829 9.745727 0.645944 29 6 0 0.301293 10.543245 0.055596 30 6 0 -0.804780 10.904301 0.814218 31 6 0 -0.900949 10.457099 2.118532 32 1 0 4.020598 11.817988 6.108935 33 1 0 0.866415 12.591524 3.508789 34 1 0 0.933455 7.984501 5.311828 35 1 0 -2.207117 8.967147 4.139970 36 1 0 -2.750021 6.976737 8.921845 37 1 0 -1.039712 6.773266 10.472923 38 1 0 0.616452 5.772028 11.985719 39 1 0 3.203564 4.994320 8.643261 40 1 0 1.523860 5.979951 7.123171 41 1 0 1.941564 8.677943 2.377486 42 1 0 0.417727 10.871076 -0.970148 43 1 0 -1.593006 11.527005 0.408581 44 1 0 -0.923962 11.080137 4.839352 45 1 0 -0.238043 10.097508 6.142201 46 1 0 -0.481823 6.497209 3.607095 47 1 0 -2.255204 6.508087 3.620891 48 1 0 -1.376452 7.426657 2.391874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919338 0.000000 3 F 8.712677 5.416620 0.000000 4 O 4.658468 4.234105 4.795728 0.000000 5 N 5.491739 3.871542 5.604280 2.842331 0.000000 6 N 5.975619 5.175501 6.220925 3.090419 1.352456 7 N 7.676883 5.329072 5.655695 4.483972 2.188602 8 N 2.551631 5.247790 7.426649 2.778818 4.365712 9 N 9.342497 12.661461 13.197699 9.025114 10.124911 10 C 7.255957 5.842141 6.199278 4.059339 2.083561 11 C 6.647065 4.021742 5.243715 3.797260 1.344028 12 C 4.129684 2.990517 5.826408 2.422289 1.448746 13 C 4.050506 2.870782 4.881370 1.406673 2.499241 14 C 2.845468 3.002663 5.873111 2.439502 3.849789 15 C 3.690369 3.818576 5.591156 2.958175 5.056781 16 C 1.735867 4.221782 7.167253 2.946103 4.275779 17 C 1.718669 6.332997 9.537617 5.002913 5.958654 18 C 2.540276 6.338763 8.801666 4.101170 5.350919 19 C 8.187906 11.551800 12.300154 7.997529 9.134645 20 C 3.985220 7.620204 9.509368 4.776586 6.045151 21 C 4.700364 8.698152 10.860506 6.094970 7.033972 22 C 6.072910 9.920919 11.662975 6.979658 7.933158 23 C 6.758636 10.190958 11.252567 6.781349 7.969563 24 C 6.291737 9.293885 9.955416 5.627320 7.111590 25 C 4.977500 7.979408 9.012286 4.493055 6.099168 26 C 5.274365 2.370533 3.620444 2.358322 3.017791 27 C 6.427357 3.618997 2.345900 2.650741 3.663927 28 C 7.588846 4.071014 1.345608 4.033548 4.676072 29 C 7.833509 3.614005 2.349568 4.944902 5.145472 30 C 6.922369 2.343851 3.605434 4.794633 4.705141 31 C 5.610328 1.357346 4.059460 3.681487 3.676157 32 H 8.039692 6.916723 6.853367 4.785863 3.125546 33 H 6.834362 3.423032 5.029098 4.283899 2.133496 34 H 4.140165 4.775509 5.742595 0.976591 3.216173 35 H 2.843122 2.287176 6.216749 3.355369 4.122124 36 H 2.454376 7.245843 10.616014 6.066539 6.889795 37 H 4.424271 8.702538 11.381726 6.595609 7.290523 38 H 6.769918 10.777807 12.709200 8.000108 8.781005 39 H 7.115377 9.737507 9.800875 5.811626 7.432634 40 H 4.919105 7.368911 8.006394 3.643806 5.602643 41 H 6.570219 4.507752 2.584833 2.256898 3.784128 42 H 8.864674 4.503183 2.589823 5.987631 6.112797 43 H 7.358282 2.554318 4.505768 5.761329 5.430075 44 H 4.199601 2.285139 6.139351 3.359437 2.075339 45 H 3.549835 3.815511 6.769324 2.727656 2.041822 46 H 4.188407 4.655251 5.467494 2.620757 5.177646 47 H 3.422399 4.403294 6.564723 3.939272 5.961375 48 H 4.584959 3.489077 4.874977 3.361279 5.266003 6 7 8 9 10 6 N 0.000000 7 N 2.257249 0.000000 8 N 4.427411 6.415384 0.000000 9 N 9.124801 11.201656 7.628629 0.000000 10 C 1.317338 1.358586 5.717431 9.883595 0.000000 11 C 2.201172 1.318853 5.655114 11.288931 2.086874 12 C 2.436941 3.603297 3.361977 10.013855 3.474726 13 C 3.305478 4.412580 2.971997 10.007693 4.295346 14 C 4.612980 5.897947 2.479200 10.049177 5.729584 15 C 5.743433 6.930999 3.188885 10.386393 6.783705 16 C 4.719279 6.436864 1.300141 8.885657 5.988131 17 C 6.061669 8.071415 2.302861 7.749509 7.374826 18 C 5.248703 7.371773 1.381810 6.857358 6.549697 19 C 8.200896 10.337596 6.488846 1.157308 9.046150 20 C 5.616962 7.851768 2.467668 5.383706 6.833204 21 C 6.524137 8.773194 3.729765 4.826143 7.696438 22 C 7.236025 9.481677 4.874773 3.505467 8.298296 23 C 7.150153 9.354384 5.086991 2.591403 8.117365 24 C 6.329851 8.492926 4.254655 3.505342 7.299099 25 C 5.509887 7.701966 2.876436 4.826897 6.615301 26 C 4.038260 4.375590 4.433524 11.351191 4.668164 27 C 4.420256 4.486046 5.197737 11.538448 4.799833 28 C 5.502836 5.063271 6.544115 12.856375 5.648569 29 C 6.187972 5.520212 7.213330 13.934136 6.317751 30 C 5.922079 5.426599 6.688329 13.789300 6.217842 31 C 4.913508 4.873000 5.361508 12.562017 5.440927 32 H 2.097793 2.150628 6.336173 9.577191 1.080933 33 H 3.229862 2.145343 6.153441 12.238697 3.145975 34 H 3.224979 4.998135 1.942621 8.162556 4.355768 35 H 5.091837 6.138772 3.316056 10.936814 6.149478 36 H 6.938441 8.970393 3.345090 7.700495 8.237081 37 H 6.899491 9.103594 4.065584 5.630093 8.097784 38 H 8.066180 10.291988 5.831068 3.487498 9.096722 39 H 6.582225 8.630807 4.894902 3.487513 7.429027 40 H 5.100625 7.186967 2.532369 5.639790 6.183106 41 H 4.218352 4.553011 4.950142 10.745528 4.607191 42 H 7.134295 6.245115 8.286392 14.938438 7.142508 43 H 6.711900 6.094590 7.443046 14.692216 6.981704 44 H 3.262574 3.962888 4.073422 10.940111 4.121712 45 H 2.516632 4.182132 2.748885 9.183294 3.744045 46 H 5.640055 6.954073 3.016962 9.673890 6.662113 47 H 6.639642 7.920770 3.482397 10.564976 7.742570 48 H 6.094624 6.947339 4.194853 11.352306 6.994243 11 12 13 14 15 11 C 0.000000 12 C 2.528049 0.000000 13 C 3.383213 1.552139 0.000000 14 C 4.798780 2.546204 1.563902 0.000000 15 C 5.892039 3.919994 2.562661 1.535138 0.000000 16 C 5.462173 2.978937 2.529144 1.507241 2.482600 17 C 7.249237 4.818188 4.832504 3.916980 4.663114 18 C 6.683228 4.393314 4.281840 3.674751 4.355740 19 C 10.337612 8.944845 8.930651 8.923834 9.289659 20 C 7.381276 5.361744 5.292190 4.939953 5.497408 21 C 8.364448 6.397935 6.530615 6.145474 6.781702 22 C 9.232131 7.470271 7.594867 7.343165 7.900935 23 C 9.223599 7.655345 7.627924 7.542209 7.953700 24 C 8.341436 6.815661 6.602307 6.603729 6.898828 25 C 7.376753 5.625017 5.350700 5.243858 5.587217 26 C 3.306315 2.514816 1.525342 2.537995 2.999758 27 C 3.724655 3.584693 2.535822 3.619359 3.659609 28 C 4.384131 4.718896 3.805752 4.763229 4.651554 29 C 4.689966 5.074116 4.347948 5.120026 5.096461 30 C 4.358965 4.382466 3.844296 4.420972 4.643353 31 C 3.669843 3.099971 2.557393 3.126794 3.623612 32 H 3.130299 4.461004 5.221574 6.632494 7.633843 33 H 1.080307 2.863856 3.586140 4.875999 5.915148 34 H 4.367075 2.655895 1.930615 2.493115 3.091479 35 H 4.919484 2.741432 2.164404 1.091688 2.152941 36 H 8.176673 5.781444 5.892624 4.952609 5.658148 37 H 8.613315 6.553328 6.819798 6.307093 7.051345 38 H 10.068188 8.330034 8.554670 8.271987 8.877192 39 H 8.583706 7.269503 6.943091 7.080489 7.243845 40 H 6.829182 5.140108 4.637023 4.622817 4.818836 41 H 4.015494 3.832592 2.732526 3.861369 3.808785 42 H 5.520162 6.120907 5.430765 6.170173 6.059809 43 H 5.003211 5.057592 4.689850 5.093904 5.357090 44 H 2.731254 1.089724 2.185177 2.818479 4.229615 45 H 3.300906 1.089117 2.176906 2.735972 4.181876 46 H 6.066426 4.222716 2.784146 2.169032 1.091191 47 H 6.845695 4.712795 3.512601 2.171623 1.091880 48 H 5.878429 4.244852 2.832926 2.176044 1.091253 16 17 18 19 20 16 C 0.000000 17 C 2.432272 0.000000 18 C 2.228660 1.363473 0.000000 19 C 7.737960 6.605463 5.700058 0.000000 20 C 3.598478 2.533172 1.473743 4.226398 0.000000 21 C 4.718009 3.027641 2.501171 3.716517 1.399079 22 C 5.973428 4.402541 3.771986 2.451853 2.419012 23 C 6.320310 5.196356 4.265972 1.434095 2.792304 24 C 5.542234 4.933285 3.763312 2.452431 2.418924 25 C 4.160775 3.753552 2.487230 3.717708 1.398317 26 C 3.871718 6.259176 5.769053 10.302288 6.776952 27 C 4.878964 7.249548 6.572264 10.553705 7.393076 28 C 6.128870 8.535937 7.920772 11.891519 8.770744 29 C 6.578151 8.992230 8.561583 12.930147 9.561004 30 C 5.872834 8.220597 7.967867 12.735268 9.100452 31 C 4.533923 6.863462 6.615860 11.487926 7.770008 32 H 6.771341 7.972744 7.059525 8.834350 7.131065 33 H 5.744030 7.664207 7.232892 11.257552 8.080447 34 H 2.458259 4.214356 3.199208 7.107992 3.801683 35 H 2.118989 4.263689 4.330018 9.797986 5.701856 36 H 3.490451 1.079263 2.204546 6.595824 2.931918 37 H 4.820858 2.743011 2.724093 4.581575 2.158240 38 H 6.859494 5.066935 4.644606 2.672260 3.401598 39 H 6.184244 5.870291 4.632058 2.673453 3.401515 40 H 3.783766 4.021483 2.686664 4.590591 2.147946 41 H 4.900871 7.153726 6.303393 9.803647 6.939120 42 H 7.641500 10.057301 9.637395 13.949902 10.631465 43 H 6.513847 8.775380 8.662671 13.620239 9.869506 44 H 3.393377 5.171612 5.013973 9.855217 6.122949 45 H 2.568424 3.964820 3.547012 8.100546 4.475848 46 H 2.770893 4.792325 4.206485 8.614244 5.114748 47 H 2.686205 4.459831 4.395676 9.458751 5.595165 48 H 3.437497 5.696480 5.411772 10.271137 6.545597 21 22 23 24 25 21 C 0.000000 22 C 1.383594 0.000000 23 C 2.405710 1.398180 0.000000 24 C 2.784135 2.421751 1.397343 0.000000 25 C 2.410119 2.784454 2.405935 1.384506 0.000000 26 C 8.041786 9.082266 9.038399 7.937517 6.729473 27 C 8.718759 9.628477 9.387070 8.172381 7.087170 28 C 10.098729 11.010369 10.747545 9.512541 8.449799 29 C 10.850273 11.860366 11.724257 10.545659 9.403129 30 C 10.322496 11.430443 11.455990 10.372916 9.143967 31 C 8.967475 10.097538 10.181524 9.149153 7.890162 32 H 7.903516 8.336439 8.049842 7.285627 6.794933 33 H 9.090208 10.043219 10.092967 9.194570 8.149370 34 H 5.126979 6.015127 5.854322 4.738301 3.553302 35 H 6.794826 8.063774 8.393400 7.543486 6.171097 36 H 2.928981 4.245742 5.259240 5.269832 4.273913 37 H 1.083894 2.131845 3.383481 3.867818 3.396895 38 H 2.145105 1.083644 2.154829 3.403173 3.868072 39 H 3.867882 3.403377 2.154089 1.083755 2.145974 40 H 3.390695 3.867231 3.388270 2.140724 1.082796 41 H 8.284807 9.080835 8.707535 7.439060 6.453942 42 H 11.927483 12.927203 12.763267 11.564475 10.443005 43 H 11.043317 12.203023 12.312589 11.276991 10.016018 44 H 7.078782 8.229129 8.536902 7.766532 6.539033 45 H 5.410673 6.502135 6.792693 6.076909 4.895477 46 H 6.466468 7.458128 7.341216 6.189959 4.957420 47 H 6.787027 7.947774 8.107156 7.148321 5.833620 48 H 7.843901 8.951085 8.956970 7.852164 6.567721 26 27 28 29 30 26 C 0.000000 27 C 1.392556 0.000000 28 C 2.402549 1.383664 0.000000 29 C 2.822705 2.427009 1.383093 0.000000 30 C 2.441727 2.784420 2.377792 1.388980 0.000000 31 C 1.392616 2.374716 2.713883 2.389248 1.382198 32 H 5.640059 5.636464 6.460093 7.218110 7.221712 33 H 3.145217 3.653571 4.056252 4.054547 3.591703 34 H 3.200534 3.615552 4.998221 5.880032 5.636949 35 H 2.761743 4.034291 4.986865 5.045623 4.096308 36 H 7.313780 8.325254 9.606085 10.031992 9.216470 37 H 8.340294 9.157173 10.522165 11.159378 10.507674 38 H 10.057740 10.649965 12.033337 12.852691 12.375886 39 H 8.162023 8.213479 9.502191 10.628345 10.596631 40 H 5.915070 6.155487 7.496842 8.501114 8.335147 41 H 2.145722 1.081308 2.143915 3.400149 3.865602 42 H 3.905575 3.401179 2.143769 1.083135 2.163236 43 H 3.407203 3.867138 3.375872 2.163504 1.083329 44 H 2.735359 3.984217 4.914888 4.967274 4.030735 45 H 3.460070 4.490546 5.708872 6.126689 5.418441 46 H 3.322778 3.648153 4.729914 5.440296 5.227516 47 H 4.008937 4.720519 5.632340 5.960663 5.413671 48 H 2.672225 3.188439 3.924631 4.241007 3.861323 31 32 33 34 35 31 C 0.000000 32 H 6.480506 0.000000 33 H 3.100348 4.160287 0.000000 34 H 4.435755 4.986127 4.947738 0.000000 35 H 2.830591 7.126609 4.793860 3.493141 0.000000 36 H 7.862382 8.785867 8.596837 5.255074 5.207956 37 H 9.131578 8.372595 9.272788 5.656622 6.803105 38 H 11.027864 9.092768 10.882387 7.038206 8.929563 39 H 9.447807 7.324807 9.462693 5.019264 8.083220 40 H 7.139395 6.430012 7.563656 2.765458 5.634094 41 H 3.363381 5.301507 4.213301 3.179231 4.516807 42 H 3.383818 7.999422 4.818936 6.932642 6.052112 43 H 2.132504 8.005702 4.097956 6.555469 4.566538 44 H 2.791338 5.157997 2.694464 3.640906 2.569114 45 H 4.093735 4.593167 3.791411 2.554745 3.027193 46 H 4.251143 7.405518 6.242442 2.668551 3.059606 47 H 4.436867 8.589010 6.838514 3.899565 2.513708 48 H 3.079675 7.888503 5.740540 3.764704 2.473652 36 37 38 39 40 36 H 0.000000 37 H 2.317844 0.000000 38 H 4.708693 2.456402 0.000000 39 H 6.281144 4.951536 4.297675 0.000000 40 H 4.742877 4.292096 4.950858 2.470535 0.000000 41 H 8.230049 8.834699 10.125138 7.377104 5.474958 42 H 11.092882 12.241734 13.924593 11.606670 9.520948 43 H 9.722103 11.144287 13.116081 11.553917 9.250426 44 H 6.069525 7.092225 9.034349 8.279091 6.100784 45 H 4.876030 5.518007 7.320290 6.643980 4.584853 46 H 5.798383 6.893986 8.481358 6.419012 4.080823 47 H 5.344585 6.964056 8.874600 7.570590 5.179403 48 H 6.688022 8.114411 9.937370 8.122355 5.734975 41 42 43 44 45 41 H 0.000000 42 H 4.282355 0.000000 43 H 4.948426 2.524714 0.000000 44 H 4.476891 5.966081 4.503226 0.000000 45 H 4.575907 7.184285 6.062490 1.770159 0.000000 46 H 3.484300 6.394612 6.063338 4.766254 4.410028 47 H 4.885406 6.874436 5.995580 4.915332 4.828031 48 H 3.546147 5.136759 4.559956 4.420725 4.742823 46 47 48 46 H 0.000000 47 H 1.773467 0.000000 48 H 1.772286 1.768179 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2305058 0.0724309 0.0653537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9457149337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.009908 0.001050 0.002661 Rot= 1.000000 0.000118 -0.000203 0.000075 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1365 733. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77363906 A.U. after 10 cycles NFock= 10 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 -0.000032852 0.000048873 -0.000087484 2 9 -0.000290701 -0.000140130 0.000064433 3 9 -0.000330459 0.000115494 0.000172552 4 8 -0.000607552 -0.000125321 0.000472369 5 7 -0.000321384 -0.000638485 0.000133436 6 7 -0.000030336 0.000069061 -0.000161943 7 7 -0.000317529 -0.000263649 0.000073782 8 7 0.000087953 0.000061598 -0.000236511 9 7 -0.000272444 0.000097393 -0.000122041 10 6 0.000141170 0.000154563 -0.000038257 11 6 0.000223184 0.000346879 0.000124993 12 6 0.000297513 0.000127203 0.000060777 13 6 0.000102976 0.000033319 0.000143343 14 6 0.000368721 0.000110980 0.000053152 15 6 -0.000005502 -0.000001284 0.000052227 16 6 -0.000039123 -0.000089860 0.000051113 17 6 -0.000026243 0.000089140 0.000058816 18 6 0.000148625 -0.000073260 -0.000160224 19 6 0.000456490 -0.000162792 0.000172611 20 6 0.000088151 -0.000017034 0.000004135 21 6 0.000125451 -0.000076952 -0.000175801 22 6 0.000046817 0.000008209 -0.000285134 23 6 -0.000047817 -0.000019097 0.000107181 24 6 -0.000263851 0.000084596 0.000143730 25 6 -0.000152524 0.000050145 0.000065465 26 6 0.000018803 -0.000057832 -0.000146282 27 6 -0.000053171 -0.000111554 -0.000017759 28 6 0.000293040 -0.000075957 -0.000243992 29 6 0.000064466 -0.000022577 -0.000028613 30 6 0.000007738 -0.000040186 0.000061882 31 6 0.000138581 0.000076791 -0.000097434 32 1 0.000003965 0.000003310 -0.000003948 33 1 0.000038648 -0.000007430 -0.000116206 34 1 0.000121793 0.000141461 -0.000159945 35 1 -0.000097485 0.000260584 -0.000146748 36 1 0.000018466 0.000003100 -0.000015210 37 1 -0.000047499 0.000058012 -0.000021233 38 1 0.000081720 -0.000037027 0.000025756 39 1 0.000020392 -0.000008147 0.000071855 40 1 -0.000047817 0.000052797 -0.000027131 41 1 -0.000011101 0.000075818 0.000047748 42 1 0.000033727 -0.000020909 0.000020384 43 1 -0.000039554 0.000004812 0.000028112 44 1 0.000033637 0.000010720 -0.000086873 45 1 0.000023827 -0.000064719 0.000143248 46 1 0.000022878 0.000035075 -0.000006789 47 1 -0.000025431 -0.000062325 0.000017377 48 1 0.000051642 -0.000003409 0.000015080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638485 RMS 0.000154348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670315 RMS 0.000127140 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-04 DEPred=-1.13D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 4.2426D-01 3.4265D-01 Trust test= 9.65D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00303 0.00630 0.00784 0.00863 Eigenvalues --- 0.01090 0.01115 0.01271 0.01512 0.01620 Eigenvalues --- 0.01656 0.01690 0.01802 0.01811 0.01988 Eigenvalues --- 0.02101 0.02126 0.02144 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02226 0.02238 Eigenvalues --- 0.02243 0.02245 0.02261 0.02264 0.02274 Eigenvalues --- 0.02282 0.02297 0.02301 0.02386 0.02484 Eigenvalues --- 0.02539 0.02574 0.02968 0.04179 0.04486 Eigenvalues --- 0.04991 0.05364 0.05383 0.05551 0.05608 Eigenvalues --- 0.05870 0.06700 0.07454 0.09588 0.12712 Eigenvalues --- 0.15679 0.15813 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16115 0.16707 Eigenvalues --- 0.17429 0.18903 0.20887 0.21973 0.22035 Eigenvalues --- 0.22367 0.22853 0.23153 0.23512 0.23684 Eigenvalues --- 0.23791 0.23970 0.24584 0.24773 0.24981 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25171 Eigenvalues --- 0.26100 0.26487 0.27608 0.28977 0.29516 Eigenvalues --- 0.30722 0.31101 0.32841 0.34486 0.34571 Eigenvalues --- 0.34665 0.34712 0.34879 0.35003 0.35258 Eigenvalues --- 0.35467 0.35522 0.35533 0.35577 0.35616 Eigenvalues --- 0.35649 0.35759 0.35870 0.35914 0.36100 Eigenvalues --- 0.37538 0.38319 0.40283 0.42162 0.42793 Eigenvalues --- 0.43337 0.43484 0.44363 0.46018 0.46065 Eigenvalues --- 0.46923 0.47082 0.47191 0.47223 0.47428 Eigenvalues --- 0.48226 0.48393 0.48583 0.50116 0.51850 Eigenvalues --- 0.52287 0.53188 0.54078 0.56048 0.59776 Eigenvalues --- 0.63150 0.65035 1.29860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.95005700D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61839 0.28303 0.01844 -0.15374 0.23388 Iteration 1 RMS(Cart)= 0.01583055 RMS(Int)= 0.00004564 Iteration 2 RMS(Cart)= 0.00008295 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28031 -0.00009 0.00030 -0.00070 -0.00040 3.27992 R2 3.24781 0.00009 0.00021 0.00017 0.00038 3.24819 R3 2.56501 0.00023 0.00024 0.00020 0.00044 2.56546 R4 2.54283 -0.00039 -0.00063 -0.00008 -0.00071 2.54212 R5 2.65823 -0.00034 -0.00062 -0.00002 -0.00065 2.65758 R6 1.84549 -0.00022 -0.00031 0.00006 -0.00025 1.84524 R7 2.55577 -0.00004 -0.00020 -0.00021 -0.00040 2.55537 R8 2.53984 0.00018 0.00054 0.00005 0.00060 2.54044 R9 2.73773 -0.00040 -0.00056 -0.00056 -0.00112 2.73661 R10 2.48941 0.00005 -0.00007 0.00011 0.00004 2.48945 R11 2.56736 -0.00015 -0.00002 -0.00027 -0.00030 2.56706 R12 2.49227 -0.00028 -0.00067 -0.00024 -0.00091 2.49136 R13 2.45691 -0.00019 -0.00011 -0.00014 -0.00025 2.45666 R14 2.61124 -0.00020 -0.00001 -0.00048 -0.00049 2.61075 R15 2.18700 -0.00030 -0.00009 -0.00017 -0.00026 2.18674 R16 2.04267 0.00000 -0.00009 -0.00003 -0.00012 2.04254 R17 2.04148 0.00006 0.00002 0.00013 0.00015 2.04164 R18 2.93312 -0.00014 0.00033 -0.00103 -0.00070 2.93242 R19 2.05928 0.00000 0.00007 0.00025 0.00031 2.05959 R20 2.05813 0.00015 -0.00003 0.00054 0.00051 2.05864 R21 2.95535 -0.00067 0.00069 -0.00251 -0.00182 2.95353 R22 2.88248 0.00006 -0.00024 0.00013 -0.00010 2.88238 R23 2.90099 -0.00002 -0.00005 0.00009 0.00004 2.90103 R24 2.84827 -0.00044 0.00039 -0.00164 -0.00125 2.84702 R25 2.06299 0.00026 0.00017 0.00037 0.00054 2.06353 R26 2.06205 -0.00000 -0.00008 0.00009 0.00000 2.06206 R27 2.06335 0.00006 0.00007 0.00018 0.00024 2.06360 R28 2.06217 -0.00002 0.00004 -0.00017 -0.00013 2.06204 R29 2.57659 0.00013 -0.00008 0.00031 0.00023 2.57682 R30 2.03951 -0.00002 -0.00004 -0.00006 -0.00011 2.03940 R31 2.78497 -0.00004 0.00005 -0.00014 -0.00009 2.78488 R32 2.71005 0.00018 0.00012 0.00045 0.00057 2.71061 R33 2.64388 -0.00020 -0.00014 -0.00041 -0.00055 2.64333 R34 2.64244 -0.00027 -0.00013 -0.00062 -0.00075 2.64169 R35 2.61461 0.00004 -0.00001 0.00018 0.00017 2.61478 R36 2.04826 0.00005 0.00006 0.00010 0.00016 2.04842 R37 2.64218 -0.00018 -0.00011 -0.00045 -0.00056 2.64161 R38 2.04779 0.00001 0.00002 -0.00001 0.00001 2.04780 R39 2.64060 -0.00015 -0.00011 -0.00029 -0.00040 2.64019 R40 2.61634 0.00006 0.00000 0.00023 0.00024 2.61658 R41 2.04800 -0.00001 0.00001 -0.00007 -0.00006 2.04794 R42 2.04619 0.00002 -0.00000 0.00007 0.00007 2.04626 R43 2.63155 -0.00004 -0.00009 -0.00011 -0.00020 2.63135 R44 2.63166 0.00001 -0.00004 0.00008 0.00004 2.63171 R45 2.61475 0.00004 0.00007 -0.00003 0.00003 2.61478 R46 2.04338 -0.00003 0.00004 -0.00007 -0.00003 2.04335 R47 2.61367 -0.00005 0.00009 -0.00023 -0.00014 2.61353 R48 2.62479 0.00008 0.00000 0.00022 0.00022 2.62501 R49 2.04683 -0.00002 0.00000 -0.00008 -0.00008 2.04675 R50 2.61198 -0.00006 -0.00003 -0.00010 -0.00013 2.61185 R51 2.04719 0.00002 0.00002 0.00004 0.00006 2.04726 A1 1.56223 -0.00020 0.00008 -0.00083 -0.00075 1.56148 A2 1.86428 0.00010 0.00034 0.00170 0.00205 1.86633 A3 1.90999 -0.00012 0.00009 0.00023 0.00032 1.91031 A4 2.10958 0.00015 -0.00081 0.00085 0.00004 2.10963 A5 2.26309 -0.00003 0.00070 -0.00101 -0.00031 2.26278 A6 1.79054 0.00007 -0.00051 -0.00046 -0.00097 1.78957 A7 1.78733 0.00015 -0.00033 -0.00020 -0.00052 1.78681 A8 1.96113 -0.00009 0.00042 -0.00063 -0.00021 1.96092 A9 2.00753 -0.00010 0.00062 0.00043 0.00105 2.00858 A10 2.12425 0.00006 -0.00028 -0.00024 -0.00052 2.12373 A11 2.15138 0.00004 -0.00034 -0.00018 -0.00052 2.15086 A12 1.92939 -0.00001 0.00013 -0.00001 0.00012 1.92951 A13 2.14542 0.00006 0.00004 0.00053 0.00057 2.14599 A14 2.20832 -0.00005 -0.00017 -0.00050 -0.00067 2.20765 A15 1.96763 -0.00002 0.00016 0.00037 0.00053 1.96815 A16 1.89996 0.00001 0.00057 -0.00063 -0.00006 1.89990 A17 1.85472 -0.00001 -0.00078 0.00015 -0.00062 1.85410 A18 1.92660 -0.00000 -0.00009 -0.00010 -0.00019 1.92641 A19 1.91586 -0.00001 -0.00006 -0.00045 -0.00051 1.91535 A20 1.89662 0.00004 0.00019 0.00069 0.00088 1.89750 A21 1.91648 -0.00019 0.00036 -0.00112 -0.00076 1.91572 A22 1.92515 -0.00004 0.00125 -0.00207 -0.00081 1.92433 A23 1.86790 0.00020 -0.00106 0.00206 0.00100 1.86890 A24 1.91281 0.00006 0.00083 -0.00144 -0.00061 1.91220 A25 1.91290 0.00024 -0.00003 0.00168 0.00164 1.91454 A26 1.92817 -0.00027 -0.00140 0.00098 -0.00042 1.92775 A27 1.94716 0.00020 -0.00036 0.00063 0.00026 1.94742 A28 1.93494 -0.00038 0.00216 -0.00504 -0.00288 1.93206 A29 1.88246 -0.00001 -0.00091 0.00114 0.00024 1.88270 A30 1.90888 -0.00000 0.00008 -0.00114 -0.00107 1.90781 A31 1.90099 -0.00003 -0.00051 0.00204 0.00153 1.90252 A32 1.88803 0.00024 -0.00052 0.00260 0.00208 1.89011 A33 1.92352 -0.00005 -0.00034 -0.00018 -0.00052 1.92300 A34 1.92638 0.00005 0.00036 0.00022 0.00058 1.92696 A35 1.93316 -0.00000 -0.00019 0.00023 0.00004 1.93320 A36 1.89642 0.00000 0.00022 -0.00024 -0.00002 1.89640 A37 1.89536 -0.00001 -0.00017 -0.00028 -0.00045 1.89492 A38 1.88806 0.00001 0.00013 0.00023 0.00036 1.88842 A39 1.98273 0.00027 -0.00036 0.00120 0.00084 1.98357 A40 2.13806 0.00041 -0.00075 0.00198 0.00123 2.13928 A41 2.16195 -0.00067 0.00101 -0.00297 -0.00196 2.15999 A42 1.92831 0.00004 0.00000 0.00045 0.00045 1.92877 A43 2.11017 -0.00001 0.00026 -0.00042 -0.00016 2.11001 A44 2.24450 -0.00003 -0.00029 0.00000 -0.00029 2.24422 A45 1.99028 -0.00002 -0.00015 -0.00018 -0.00033 1.98995 A46 2.08637 -0.00003 0.00010 -0.00014 -0.00004 2.08633 A47 2.20645 0.00005 0.00004 0.00033 0.00037 2.20682 A48 2.11259 0.00005 0.00011 0.00021 0.00032 2.11291 A49 2.09393 0.00001 0.00005 0.00006 0.00011 2.09404 A50 2.07666 -0.00007 -0.00016 -0.00027 -0.00043 2.07623 A51 2.10760 0.00004 0.00008 0.00018 0.00026 2.10787 A52 2.09794 -0.00007 -0.00018 -0.00035 -0.00052 2.09742 A53 2.07751 0.00003 0.00009 0.00016 0.00025 2.07776 A54 2.08953 0.00010 0.00018 0.00032 0.00050 2.09004 A55 2.09962 0.00004 0.00019 0.00028 0.00048 2.10009 A56 2.09400 -0.00014 -0.00038 -0.00060 -0.00098 2.09302 A57 2.09293 0.00012 0.00015 0.00036 0.00051 2.09344 A58 2.09477 0.00009 0.00022 0.00036 0.00058 2.09535 A59 2.09548 -0.00022 -0.00036 -0.00072 -0.00109 2.09439 A60 2.08977 0.00015 0.00027 0.00053 0.00081 2.09057 A61 2.09387 -0.00015 -0.00037 -0.00062 -0.00099 2.09289 A62 2.09954 0.00000 0.00009 0.00009 0.00018 2.09972 A63 2.10729 -0.00001 -0.00002 -0.00005 -0.00006 2.10723 A64 2.08369 -0.00007 -0.00020 -0.00032 -0.00052 2.08317 A65 2.09218 0.00008 0.00022 0.00037 0.00059 2.09277 A66 2.10541 0.00009 -0.00025 0.00002 -0.00023 2.10518 A67 2.13567 -0.00014 0.00007 -0.00017 -0.00010 2.13556 A68 2.04199 0.00005 0.00020 0.00013 0.00034 2.04232 A69 2.09190 -0.00002 0.00001 -0.00014 -0.00013 2.09177 A70 2.09053 -0.00003 -0.00026 0.00002 -0.00024 2.09029 A71 2.10076 0.00006 0.00025 0.00012 0.00037 2.10113 A72 2.06859 0.00006 0.00025 -0.00003 0.00022 2.06881 A73 2.07458 -0.00005 -0.00001 -0.00018 -0.00019 2.07438 A74 2.14001 -0.00001 -0.00024 0.00022 -0.00003 2.13999 A75 2.06181 0.00001 0.00021 -0.00017 0.00005 2.06186 A76 2.09885 -0.00004 -0.00038 0.00009 -0.00029 2.09856 A77 2.12252 0.00004 0.00016 0.00008 0.00024 2.12277 A78 2.07910 0.00001 -0.00005 0.00011 0.00005 2.07916 A79 2.12270 0.00004 0.00021 0.00007 0.00028 2.12298 A80 2.08138 -0.00005 -0.00015 -0.00017 -0.00033 2.08105 A81 2.07840 -0.00001 0.00013 0.00003 0.00016 2.07856 A82 2.05322 0.00004 -0.00000 0.00013 0.00013 2.05335 A83 2.15155 -0.00003 -0.00013 -0.00015 -0.00028 2.15127 A84 3.14300 -0.00019 -0.00222 -0.00311 -0.00533 3.13766 A85 3.14154 0.00007 0.00267 -0.00203 0.00064 3.14218 D1 -0.00016 0.00002 0.00212 -0.00407 -0.00195 -0.00211 D2 3.11055 0.00004 -0.00116 0.00292 0.00177 3.11232 D3 0.00761 -0.00003 -0.00169 0.00281 0.00113 0.00873 D4 -3.11419 -0.00001 -0.00042 0.00131 0.00089 -3.11330 D5 1.25058 -0.00017 -0.00768 0.00490 -0.00278 1.24780 D6 -0.85927 -0.00010 -0.00975 0.00874 -0.00101 -0.86028 D7 -2.95754 0.00012 -0.00814 0.00749 -0.00065 -2.95819 D8 0.00210 0.00000 -0.00020 0.00050 0.00030 0.00239 D9 3.11205 0.00003 -0.00067 0.00281 0.00213 3.11418 D10 -0.00324 0.00001 -0.00018 0.00027 0.00009 -0.00315 D11 -3.13379 -0.00004 -0.00027 -0.00130 -0.00157 -3.13536 D12 -3.10955 -0.00003 0.00040 -0.00236 -0.00197 -3.11152 D13 0.04309 -0.00008 0.00031 -0.00393 -0.00362 0.03946 D14 -1.57307 0.00001 -0.00121 0.00263 0.00143 -1.57165 D15 2.56618 0.00003 -0.00161 0.00297 0.00136 2.56754 D16 0.52634 -0.00002 -0.00170 0.00239 0.00069 0.52703 D17 1.52975 0.00005 -0.00181 0.00550 0.00369 1.53344 D18 -0.61418 0.00006 -0.00222 0.00584 0.00362 -0.61056 D19 -2.65402 0.00001 -0.00230 0.00527 0.00296 -2.65106 D20 -0.00035 -0.00001 0.00052 -0.00113 -0.00060 -0.00096 D21 3.13398 0.00000 -0.00004 0.00029 0.00024 3.13422 D22 -0.00151 0.00002 -0.00063 0.00129 0.00066 -0.00085 D23 -3.13572 0.00000 -0.00005 -0.00015 -0.00020 -3.13592 D24 0.00279 -0.00001 0.00046 -0.00089 -0.00043 0.00236 D25 3.13285 0.00004 0.00055 0.00076 0.00131 3.13416 D26 -0.00733 -0.00000 -0.00194 0.00416 0.00221 -0.00511 D27 -3.11755 -0.00004 0.00142 -0.00305 -0.00162 -3.11918 D28 0.01355 -0.00003 0.00060 -0.00194 -0.00134 0.01222 D29 -3.14115 -0.00001 0.00048 -0.00153 -0.00104 3.14099 D30 0.91399 0.00012 -0.00680 -0.00077 -0.00756 0.90643 D31 3.03127 -0.00002 -0.00448 -0.00496 -0.00944 3.02183 D32 -1.13317 -0.00016 -0.00570 -0.00360 -0.00930 -1.14247 D33 3.04297 0.00011 -0.00602 -0.00140 -0.00741 3.03555 D34 -1.12294 -0.00002 -0.00370 -0.00559 -0.00929 -1.13223 D35 0.99581 -0.00016 -0.00492 -0.00423 -0.00915 0.98666 D36 -1.14993 0.00015 -0.00588 -0.00089 -0.00677 -1.15670 D37 0.96735 0.00002 -0.00356 -0.00508 -0.00864 0.95870 D38 3.08609 -0.00012 -0.00478 -0.00372 -0.00851 3.07759 D39 -1.05054 -0.00008 -0.00323 -0.00008 -0.00332 -1.05386 D40 1.08156 -0.00021 -0.00187 -0.00467 -0.00653 1.07503 D41 -3.13755 -0.00015 -0.00181 -0.00370 -0.00550 3.14013 D42 3.12060 0.00014 -0.00502 0.00355 -0.00147 3.11913 D43 -1.03049 0.00001 -0.00365 -0.00103 -0.00468 -1.03517 D44 1.03358 0.00007 -0.00360 -0.00006 -0.00365 1.02993 D45 1.01107 -0.00003 -0.00462 0.00178 -0.00285 1.00822 D46 -3.14002 -0.00016 -0.00326 -0.00280 -0.00606 3.13711 D47 -1.07594 -0.00010 -0.00320 -0.00183 -0.00503 -1.08098 D48 -0.00556 -0.00014 -0.00888 -0.00290 -0.01179 -0.01735 D49 -3.12979 -0.00021 -0.01012 -0.00208 -0.01220 3.14120 D50 2.07182 -0.00013 -0.00908 -0.00213 -0.01121 2.06061 D51 -1.05241 -0.00019 -0.01032 -0.00131 -0.01162 -1.06403 D52 -2.10189 -0.00006 -0.00896 -0.00221 -0.01117 -2.11307 D53 1.05706 -0.00013 -0.01020 -0.00139 -0.01158 1.04548 D54 1.00488 -0.00016 0.00103 -0.00538 -0.00436 1.00053 D55 3.09967 -0.00016 0.00131 -0.00565 -0.00434 3.09533 D56 -1.09295 -0.00012 0.00158 -0.00507 -0.00349 -1.09644 D57 -1.14215 0.00019 -0.00153 0.00139 -0.00014 -1.14229 D58 0.95264 0.00019 -0.00125 0.00112 -0.00012 0.95252 D59 3.04320 0.00023 -0.00097 0.00170 0.00073 3.04393 D60 3.08091 -0.00008 -0.00065 -0.00228 -0.00292 3.07798 D61 -1.10749 -0.00008 -0.00036 -0.00254 -0.00291 -1.11040 D62 0.98308 -0.00003 -0.00009 -0.00196 -0.00206 0.98102 D63 2.39687 -0.00008 -0.00322 -0.00137 -0.00459 2.39228 D64 -0.77881 -0.00004 -0.00687 0.00644 -0.00043 -0.77924 D65 -1.73204 -0.00008 -0.00217 -0.00475 -0.00692 -1.73896 D66 1.37547 -0.00004 -0.00582 0.00306 -0.00276 1.37271 D67 0.33617 0.00001 -0.00304 -0.00144 -0.00448 0.33169 D68 -2.83950 0.00005 -0.00669 0.00637 -0.00032 -2.83982 D69 -0.01338 0.00004 0.00100 -0.00116 -0.00016 -0.01355 D70 -3.14081 0.00002 0.00114 -0.00161 -0.00047 -3.14128 D71 3.10647 0.00001 -0.00038 0.00048 0.00010 3.10657 D72 -0.02095 -0.00001 -0.00024 0.00004 -0.00021 -0.02116 D73 2.84319 -0.00000 -0.00033 0.00090 0.00057 2.84376 D74 -0.30066 -0.00000 -0.00056 0.00109 0.00053 -0.30012 D75 -0.31328 0.00002 -0.00047 0.00137 0.00090 -0.31239 D76 2.82606 0.00002 -0.00070 0.00156 0.00086 2.82692 D77 3.12862 -0.00000 -0.00030 0.00009 -0.00021 3.12842 D78 -0.03064 -0.00002 -0.00056 -0.00026 -0.00082 -0.03146 D79 -0.01074 -0.00000 -0.00008 -0.00010 -0.00017 -0.01091 D80 3.11318 -0.00002 -0.00034 -0.00045 -0.00078 3.11240 D81 -3.13182 0.00001 0.00032 -0.00004 0.00028 -3.13153 D82 0.00214 0.00002 0.00038 0.00040 0.00077 0.00292 D83 0.00757 0.00001 0.00010 0.00015 0.00025 0.00782 D84 3.14153 0.00001 0.00015 0.00059 0.00074 -3.14092 D85 0.00659 0.00000 -0.00002 -0.00005 -0.00007 0.00652 D86 3.13914 -0.00000 -0.00010 -0.00016 -0.00026 3.13888 D87 -3.11753 0.00001 0.00025 0.00030 0.00054 -3.11699 D88 0.01501 0.00001 0.00016 0.00019 0.00035 0.01537 D89 3.13914 0.00000 0.00009 0.00005 0.00014 3.13928 D90 0.00083 0.00000 0.00009 0.00016 0.00024 0.00107 D91 0.00657 0.00000 0.00018 0.00014 0.00032 0.00689 D92 -3.13175 0.00001 0.00017 0.00026 0.00043 -3.13132 D93 3.14093 0.00000 -0.00007 0.00000 -0.00007 3.14086 D94 0.00260 -0.00001 -0.00019 -0.00027 -0.00046 0.00214 D95 -0.00395 -0.00000 -0.00006 -0.00011 -0.00017 -0.00412 D96 3.14091 -0.00001 -0.00018 -0.00038 -0.00056 3.14034 D97 -0.00032 -0.00000 -0.00003 -0.00005 -0.00008 -0.00040 D98 -3.13424 -0.00001 -0.00008 -0.00048 -0.00056 -3.13480 D99 3.13800 0.00001 0.00009 0.00023 0.00032 3.13832 D100 0.00408 -0.00000 0.00004 -0.00021 -0.00017 0.00391 D101 -3.12537 -0.00001 -0.00021 0.00013 -0.00008 -3.12545 D102 0.01567 -0.00006 -0.00117 -0.00035 -0.00152 0.01415 D103 -0.00024 0.00005 0.00096 -0.00066 0.00031 0.00007 D104 3.14080 -0.00000 0.00001 -0.00114 -0.00113 3.13966 D105 -0.01171 -0.00011 -0.00097 -0.00101 -0.00198 -0.01369 D106 3.12479 0.00003 0.00025 0.00025 0.00050 3.12529 D107 -3.13653 -0.00018 -0.00216 -0.00021 -0.00237 -3.13890 D108 -0.00003 -0.00003 -0.00094 0.00105 0.00011 0.00007 D109 3.14148 -0.00002 -0.00024 0.00019 -0.00005 3.14143 D110 0.00020 -0.00002 -0.00034 -0.00006 -0.00039 -0.00020 D111 0.00045 0.00003 0.00073 0.00068 0.00140 0.00185 D112 -3.14083 0.00003 0.00063 0.00042 0.00106 -3.13978 D113 -3.14116 -0.00002 -0.00048 0.00018 -0.00029 -3.14146 D114 -0.00019 0.00001 -0.00005 -0.00006 -0.00011 -0.00030 D115 0.00012 -0.00002 -0.00038 0.00043 0.00005 0.00017 D116 3.14109 0.00001 0.00004 0.00020 0.00024 3.14133 D117 -0.00038 0.00003 0.00042 -0.00007 0.00036 -0.00003 D118 3.14148 0.00006 0.00078 -0.00002 0.00077 -3.14094 D119 -3.14135 0.00000 -0.00000 0.00017 0.00017 -3.14118 D120 0.00051 0.00003 0.00036 0.00022 0.00058 0.00109 D121 3.13692 0.00013 0.00145 0.00055 0.00200 3.13891 D122 0.00035 -0.00001 0.00025 -0.00069 -0.00045 -0.00010 D123 -0.00494 0.00011 0.00110 0.00050 0.00160 -0.00334 D124 -3.14150 -0.00003 -0.00010 -0.00074 -0.00085 3.14083 Item Value Threshold Converged? Maximum Force 0.000670 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.075063 0.000006 NO RMS Displacement 0.015838 0.000004 NO Predicted change in Energy=-1.921794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981529 7.918143 6.666957 2 9 0 -2.007052 10.808000 2.813373 3 9 0 2.361908 9.392460 -0.058660 4 8 0 1.078268 8.420823 4.459925 5 7 0 1.128449 11.184246 5.102276 6 7 0 2.122002 10.898419 5.973893 7 7 0 2.737701 12.578933 4.597359 8 7 0 -0.491643 7.388234 6.486694 9 7 0 3.776801 4.275546 11.992344 10 6 0 3.059085 11.758647 5.631366 11 6 0 1.517270 12.184374 4.292449 12 6 0 -0.107205 10.429105 5.110315 13 6 0 -0.061653 9.192979 4.173350 14 6 0 -1.356430 8.339797 4.369338 15 6 0 -1.374212 7.118779 3.439012 16 6 0 -1.479301 7.879047 5.798461 17 6 0 -2.194402 7.222995 8.027735 18 6 0 -0.873211 7.016014 7.761266 19 6 0 2.994791 4.740376 11.277194 20 6 0 0.124802 6.438210 8.678814 21 6 0 -0.111257 6.377017 10.056182 22 6 0 0.823353 5.819149 10.910504 23 6 0 2.021773 5.317006 10.395026 24 6 0 2.272750 5.380701 9.022101 25 6 0 1.329156 5.937723 8.175600 26 6 0 0.060415 9.651054 2.723603 27 6 0 1.172626 9.303508 1.961295 28 6 0 1.276113 9.743725 0.653597 29 6 0 0.308911 10.528614 0.052587 30 6 0 -0.805969 10.882673 0.801772 31 6 0 -0.906610 10.441670 2.107784 32 1 0 4.007177 11.801134 6.148657 33 1 0 0.886154 12.590404 3.515230 34 1 0 0.921042 7.990849 5.322407 35 1 0 -2.214309 8.974926 4.138979 36 1 0 -2.743718 6.992304 8.927579 37 1 0 -1.026543 6.783774 10.470684 38 1 0 0.634111 5.777751 11.976700 39 1 0 3.202806 4.992038 8.624113 40 1 0 1.518850 5.982412 7.110450 41 1 0 1.951575 8.692325 2.395912 42 1 0 0.429351 10.852014 -0.974056 43 1 0 -1.597957 11.494901 0.387519 44 1 0 -0.925925 11.090259 4.826706 45 1 0 -0.259605 10.105465 6.139293 46 1 0 -0.489353 6.503238 3.608822 47 1 0 -2.262826 6.511752 3.624393 48 1 0 -1.385888 7.429501 2.393067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914366 0.000000 3 F 8.715495 5.416654 0.000000 4 O 4.648185 4.234259 4.796814 0.000000 5 N 5.477917 3.900257 5.600641 2.837542 0.000000 6 N 5.950497 5.200591 6.222311 3.085444 1.352243 7 N 7.662623 5.369496 5.654497 4.479117 2.188558 8 N 2.552024 5.242571 7.416289 2.763811 4.353276 9 N 9.343622 12.664100 13.168578 9.011256 10.110240 10 C 7.232630 5.874569 6.201717 4.054255 2.082602 11 C 6.639142 4.062378 5.238353 3.792768 1.344343 12 C 4.121868 3.004817 5.821466 2.421065 1.448152 13 C 4.045857 2.870960 4.880917 1.406332 2.498878 14 C 2.845662 2.989375 5.877185 2.437730 3.847429 15 C 3.693518 3.795031 5.600173 2.958418 5.055470 16 C 1.735656 4.215215 7.165973 2.937066 4.267244 17 C 1.718870 6.330634 9.531859 4.987427 5.940636 18 C 2.540935 6.336119 8.790036 4.084190 5.333951 19 C 8.189560 11.552955 12.269638 7.980846 9.117912 20 C 3.985858 7.618613 9.490822 4.758033 6.026923 21 C 4.701104 8.699767 10.840641 6.075377 7.013381 22 C 6.073763 9.922871 11.638654 6.960148 7.912829 23 C 6.759988 10.191364 11.225176 6.763823 7.952090 24 C 6.292277 9.290887 9.927858 5.610933 7.096167 25 C 4.977958 7.975172 8.989150 4.476044 6.083717 26 C 5.273181 2.370865 3.620046 2.358879 3.024808 27 C 6.428024 3.619376 2.345746 2.651639 3.661268 28 C 7.590834 4.071424 1.345231 4.034520 4.678424 29 C 7.835269 3.614371 2.349047 4.945637 5.157601 30 C 6.922564 2.344081 3.605069 4.795116 4.725172 31 C 5.608880 1.357581 4.059253 3.681865 3.695925 32 H 8.011758 6.948481 6.858528 4.780881 3.124507 33 H 6.835377 3.469901 5.017707 4.279576 2.134175 34 H 4.128336 4.775493 5.744258 0.976460 3.207688 35 H 2.845363 2.271640 6.223847 3.354267 4.121052 36 H 2.454413 7.244704 10.610403 6.050469 6.870153 37 H 4.424602 8.705758 11.364592 6.575666 7.268284 38 H 6.771078 10.781730 12.684687 7.980289 8.759696 39 H 7.116076 9.733074 9.770434 5.797473 7.419551 40 H 4.919059 7.360921 7.983440 3.628394 5.589656 41 H 6.570898 4.507891 2.585244 2.257549 3.769830 42 H 8.867174 4.503623 2.589020 5.988317 6.125433 43 H 7.357908 2.554204 4.505537 5.761652 5.455156 44 H 4.204087 2.302611 6.128554 3.358156 2.074903 45 H 3.531525 3.822155 6.767225 2.729139 2.041046 46 H 4.191072 4.633263 5.470623 2.618959 5.172961 47 H 3.428070 4.379603 6.576589 3.937711 5.959621 48 H 4.588134 3.460745 4.889801 3.365514 5.268758 6 7 8 9 10 6 N 0.000000 7 N 2.257888 0.000000 8 N 4.406303 6.398562 0.000000 9 N 9.100690 11.167442 7.630245 0.000000 10 C 1.317362 1.358428 5.695592 9.847536 0.000000 11 C 2.201507 1.318370 5.643881 11.266917 2.085938 12 C 2.436265 3.602552 3.359926 10.015693 3.473410 13 C 3.304365 4.413712 2.965392 10.002576 4.295052 14 C 4.606586 5.897811 2.477201 10.048802 5.725210 15 C 5.738886 6.932739 3.184320 10.381541 6.781513 16 C 4.702847 6.427650 1.300011 8.886845 5.972953 17 C 6.029789 8.048552 2.302499 7.749894 7.342606 18 C 5.219107 7.348133 1.381548 6.858192 6.518589 19 C 8.173632 10.301906 6.489628 1.157172 9.007532 20 C 5.585595 7.822659 2.467376 5.384579 6.797353 21 C 6.488114 8.739513 3.729411 4.825132 7.654542 22 C 7.201084 9.445380 4.874561 3.503704 8.255025 23 C 7.121000 9.319929 5.087466 2.591561 8.078565 24 C 6.305514 8.462213 4.254450 3.507975 7.265920 25 C 5.484945 7.674208 2.876056 4.829217 6.583991 26 C 4.046041 4.387631 4.425604 11.340951 4.678575 27 C 4.421085 4.486279 5.188188 11.518857 4.801652 28 C 5.509482 5.072268 6.534395 12.834392 5.658364 29 C 6.203702 5.545970 7.204207 13.917073 6.340285 30 C 5.943408 5.462726 6.680437 13.779870 6.247476 31 C 4.932333 4.903762 5.354486 12.556271 5.465967 32 H 2.097456 2.150132 6.310890 9.530804 1.080867 33 H 3.230350 2.144612 6.147398 12.221055 3.145073 34 H 3.212585 4.987630 1.927275 8.151496 4.343154 35 H 5.086289 6.141774 3.316163 10.938598 6.146952 36 H 6.903422 8.944673 3.344625 7.700047 8.200950 37 H 6.860377 9.069143 4.064932 5.628389 8.053616 38 H 8.029244 10.253577 5.831050 3.483298 9.050684 39 H 6.563318 8.601863 4.894821 3.491104 7.400283 40 H 5.081602 7.163470 2.531302 5.643104 6.158320 41 H 4.206881 4.535426 4.940088 10.720583 4.593156 42 H 7.151309 6.273069 8.277004 14.919212 7.167224 43 H 6.738061 6.139691 7.435629 14.686017 7.018229 44 H 3.262315 3.961175 4.080336 10.949991 4.120016 45 H 2.515589 4.180843 2.749158 9.194495 3.742287 46 H 5.632970 6.950191 3.010876 9.666754 6.655932 47 H 6.632474 7.922286 3.478229 10.559371 7.738255 48 H 6.095982 6.955540 4.190365 11.346670 6.998991 11 12 13 14 15 11 C 0.000000 12 C 2.527607 0.000000 13 C 3.384616 1.551769 0.000000 14 C 4.800503 2.544566 1.562939 0.000000 15 C 5.894851 3.918778 2.562102 1.535157 0.000000 16 C 5.457412 2.976405 2.525298 1.506579 2.481138 17 C 7.234926 4.811119 4.825530 3.915778 4.662612 18 C 6.667761 4.389020 4.274452 3.673020 4.352406 19 C 10.314206 8.945077 8.923683 8.922300 9.283430 20 C 7.361900 5.358662 5.284195 4.937780 5.492334 21 C 8.342549 6.393828 6.522256 6.143547 6.777330 22 C 9.208489 7.467250 7.586515 7.341116 7.895664 23 C 9.200908 7.654689 7.620569 7.540454 7.947655 24 C 8.320476 6.815616 6.594943 6.601166 6.891452 25 C 7.357642 5.624199 5.343130 5.241180 5.580175 26 C 3.316838 2.515921 1.525287 2.536787 2.997062 27 C 3.721888 3.580680 2.535517 3.622642 3.666479 28 C 4.388185 4.716530 3.805470 4.765294 4.655439 29 C 4.709363 5.075793 4.347635 5.118458 5.091930 30 C 4.390523 4.388342 3.844036 4.415513 4.630857 31 C 3.699320 3.107153 2.557293 3.120069 3.610045 32 H 3.129220 4.459682 5.221081 6.626848 7.630594 33 H 1.080388 2.863962 3.588030 4.881224 5.920621 34 H 4.359123 2.654688 1.931615 2.493389 3.094491 35 H 4.924307 2.738251 2.163946 1.091975 2.154297 36 H 8.160762 5.773586 5.885502 4.951552 5.658260 37 H 8.591162 6.547303 6.811145 6.305273 7.048228 38 H 10.043530 8.326577 8.546352 8.270326 8.872645 39 H 8.563530 7.270808 6.936417 7.077940 7.235841 40 H 6.812156 5.139812 4.629501 4.619329 4.810467 41 H 3.997485 3.823999 2.731854 3.868021 3.824260 42 H 5.540291 6.122608 5.430403 6.168639 6.055168 43 H 5.042667 5.065873 4.689520 5.086049 5.339674 44 H 2.729784 1.089890 2.184837 2.821269 4.230758 45 H 3.299997 1.089386 2.176407 2.730082 4.177817 46 H 6.063760 4.220539 2.781425 2.168676 1.091193 47 H 6.849384 4.711721 3.512192 2.172152 1.092008 48 H 5.885983 4.244537 2.834230 2.176041 1.091186 16 17 18 19 20 16 C 0.000000 17 C 2.431345 0.000000 18 C 2.228177 1.363596 0.000000 19 C 7.738557 6.606823 5.701028 0.000000 20 C 3.597998 2.533476 1.473697 4.227417 0.000000 21 C 4.717609 3.028163 2.501107 3.717122 1.398790 22 C 5.973138 4.403179 3.772071 2.452215 2.419018 23 C 6.320600 5.197402 4.266644 1.434395 2.793023 24 C 5.541793 4.933382 3.763113 2.452918 2.418646 25 C 4.160163 3.753565 2.486927 3.718584 1.397920 26 C 3.868525 6.254078 5.761349 10.290250 6.766909 27 C 4.877053 7.243418 6.561840 10.532256 7.377867 28 C 6.126904 8.530913 7.910687 11.867947 8.755345 29 C 6.575178 8.988697 8.553333 12.911601 9.548670 30 C 5.868735 8.218001 7.961792 12.724310 9.092161 31 C 4.529471 6.860328 6.610453 11.480582 7.763372 32 H 6.753284 7.934096 7.022540 8.785278 7.087700 33 H 5.745034 7.659087 7.224820 11.239101 8.067947 34 H 2.449647 4.196950 3.180830 7.094046 3.782876 35 H 2.120158 4.265218 4.330917 9.798993 5.702322 36 H 3.489476 1.079206 2.204460 6.597147 2.932117 37 H 4.820196 2.743139 2.723673 4.582255 2.157732 38 H 6.859489 5.067893 4.644911 2.671754 3.401713 39 H 6.183951 5.870493 4.631943 2.673095 3.401251 40 H 3.782518 4.021032 2.685861 4.591602 2.147297 41 H 4.899966 7.146012 6.290982 9.776675 6.920476 42 H 7.638617 10.054158 9.628988 13.929348 10.618490 43 H 6.508976 8.773701 8.657819 13.612566 9.863245 44 H 3.400355 5.177968 5.021344 9.864168 6.130606 45 H 2.561398 3.951997 3.542882 8.110074 4.477242 46 H 2.769001 4.790828 4.201557 8.605282 5.107469 47 H 2.685140 4.460938 4.393065 9.452284 5.590469 48 H 3.436208 5.696124 5.408453 10.263988 6.540295 21 22 23 24 25 21 C 0.000000 22 C 1.383683 0.000000 23 C 2.405879 1.397882 0.000000 24 C 2.783066 2.420548 1.397129 0.000000 25 C 2.409224 2.783810 2.406420 1.384632 0.000000 26 C 8.032155 9.071434 9.026717 7.924734 6.717351 27 C 8.702868 9.609948 9.367020 8.151911 7.068988 28 C 10.083062 10.991426 10.726010 9.490054 8.430243 29 C 10.839014 11.846437 11.707297 10.526625 9.386188 30 C 10.316379 11.422803 11.445667 10.359730 9.131518 31 C 8.962758 10.091994 10.174280 9.139448 7.880519 32 H 7.851834 8.282274 8.001087 7.244782 6.757209 33 H 9.076623 10.027160 10.075890 9.177586 8.134708 34 H 5.106733 5.996053 5.838879 4.725221 3.538727 35 H 6.795974 8.064730 8.394218 7.543012 6.170499 36 H 2.929535 4.246443 5.260220 5.269833 4.273864 37 H 1.083979 2.132148 3.383690 3.866825 3.395958 38 H 2.145479 1.083651 2.153969 3.401829 3.867433 39 H 3.866781 3.401983 2.153271 1.083724 2.146170 40 H 3.389735 3.866624 3.388825 2.141221 1.082832 41 H 8.264120 9.056838 8.682369 7.414606 6.432731 42 H 11.915705 12.912310 12.744730 11.543679 10.424784 43 H 11.040203 12.198775 12.305244 11.265958 10.005220 44 H 7.087013 8.237546 8.545499 7.773796 6.545923 45 H 5.409746 6.504595 6.800389 6.086607 4.903140 46 H 6.459671 7.450218 7.332494 6.180040 4.947954 47 H 6.783459 7.943023 8.101029 7.140446 5.826262 48 H 7.839372 8.945430 8.950203 7.843934 6.560073 26 27 28 29 30 26 C 0.000000 27 C 1.392449 0.000000 28 C 2.402381 1.383682 0.000000 29 C 2.822443 2.426944 1.383020 0.000000 30 C 2.441504 2.784438 2.377861 1.389097 0.000000 31 C 1.392639 2.374888 2.714050 2.389327 1.382129 32 H 5.650732 5.639753 6.472042 7.242827 7.252526 33 H 3.154093 3.646981 4.055193 4.071128 3.625256 34 H 3.201678 3.617104 4.999644 5.880983 5.637496 35 H 2.763116 4.040000 4.992193 5.047691 4.093882 36 H 7.308997 8.319166 9.601466 10.029432 9.215128 37 H 8.331869 9.143036 10.508984 11.150965 10.504166 38 H 10.047458 10.631523 12.014732 12.839818 12.369845 39 H 8.148440 8.191676 9.477331 10.606572 10.581062 40 H 5.901728 6.137047 7.476453 8.482059 8.319661 41 H 2.145467 1.081295 2.144144 3.400217 3.865612 42 H 3.905266 3.400973 2.143494 1.083093 2.163451 43 H 3.406943 3.867183 3.376047 2.163801 1.083362 44 H 2.732622 3.975799 4.906829 4.963112 4.032069 45 H 3.460613 4.488885 5.708077 6.127826 5.421411 46 H 3.315811 3.649387 4.727683 5.430256 5.211451 47 H 4.008002 4.728860 5.638738 5.958759 5.403200 48 H 2.671393 3.200675 3.932892 4.237297 3.846157 31 32 33 34 35 31 C 0.000000 32 H 6.505544 0.000000 33 H 3.132406 4.159167 0.000000 34 H 4.436286 4.972443 4.941965 0.000000 35 H 2.826158 7.122721 4.803501 3.492755 0.000000 36 H 7.860197 8.741958 8.591171 5.236871 5.209775 37 H 9.128674 8.318183 9.260330 5.635146 6.804589 38 H 11.023677 9.034645 10.866106 7.018528 8.931142 39 H 9.436542 7.289629 9.444720 5.010047 8.082386 40 H 7.127026 6.401120 7.549270 2.754685 5.632163 41 H 3.363398 5.288978 4.193211 3.180950 4.524681 42 H 3.383920 8.027124 4.835738 6.933504 6.054381 43 H 2.132269 8.043757 4.141680 6.555674 4.561098 44 H 2.795278 5.156394 2.693332 3.641888 2.570513 45 H 4.096915 4.591385 3.791226 2.555940 3.016661 46 H 4.235382 7.398462 6.241344 2.671812 3.060356 47 H 4.425345 8.582680 6.846751 3.899743 2.516819 48 H 3.063373 7.893084 5.749465 3.770686 2.474435 36 37 38 39 40 36 H 0.000000 37 H 2.318048 0.000000 38 H 4.709777 2.457221 0.000000 39 H 6.281265 4.950508 4.295972 0.000000 40 H 4.742501 4.290965 4.950256 2.471381 0.000000 41 H 8.221832 8.815538 10.100592 7.351748 5.455066 42 H 11.090902 12.233245 13.910865 11.582583 9.500488 43 H 9.722077 11.144122 13.114002 11.540192 9.235790 44 H 6.075752 7.100030 9.043167 8.285832 6.105940 45 H 4.861803 5.512057 7.321418 6.656557 4.594084 46 H 5.797458 6.888573 8.474071 6.408503 4.070079 47 H 5.346585 6.962334 8.870853 7.561736 5.170480 48 H 6.688400 8.111350 9.932507 8.113155 5.725843 41 42 43 44 45 41 H 0.000000 42 H 4.282302 0.000000 43 H 4.948460 2.525305 0.000000 44 H 4.465295 5.961743 4.507965 0.000000 45 H 4.571563 7.185522 6.066681 1.771069 0.000000 46 H 3.495909 6.384249 6.043384 4.765984 4.408186 47 H 4.901554 6.872512 5.979229 4.918901 4.822072 48 H 3.568388 5.132855 4.538135 4.419877 4.739568 46 47 48 46 H 0.000000 47 H 1.773561 0.000000 48 H 1.771948 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300036 0.0726531 0.0655203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.1879781395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.004748 0.001884 -0.002883 Rot= 1.000000 -0.000110 0.000058 -0.000100 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 4.55D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3607 3357. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3045 2477. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77364171 A.U. after 9 cycles NFock= 9 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 0.000179902 -0.000226383 -0.000023471 2 9 0.000063509 0.000072571 0.000068607 3 9 -0.000051333 0.000026918 0.000029577 4 8 0.000080125 0.000215207 -0.000447856 5 7 -0.000434909 -0.000282219 -0.000298349 6 7 0.000027389 0.000463024 -0.000334547 7 7 -0.000090416 -0.000258868 0.000276761 8 7 -0.000148275 -0.000289822 0.000185066 9 7 0.000072109 -0.000044171 -0.000093243 10 6 0.000764717 0.000003538 0.000302602 11 6 -0.000300023 0.000024655 -0.000071634 12 6 -0.000020847 0.000193639 0.000043296 13 6 0.000327001 -0.000241314 0.000114924 14 6 0.000027438 -0.000057671 0.000057067 15 6 -0.000050770 0.000008718 -0.000031086 16 6 -0.000240795 0.000249291 -0.000025774 17 6 0.000037718 0.000072656 0.000199732 18 6 -0.000128532 -0.000008874 0.000052881 19 6 -0.000194637 0.000103417 0.000161254 20 6 -0.000054498 0.000013583 -0.000000585 21 6 0.000003121 -0.000019706 0.000128548 22 6 -0.000137190 0.000058992 0.000041848 23 6 0.000150663 -0.000069709 -0.000136172 24 6 -0.000030086 0.000036789 -0.000096618 25 6 0.000137734 -0.000049560 -0.000031458 26 6 0.000096951 0.000079423 0.000045082 27 6 0.000028768 0.000030819 0.000023566 28 6 0.000088789 -0.000044116 -0.000128205 29 6 -0.000039983 0.000024752 0.000041393 30 6 -0.000001572 -0.000004531 0.000018658 31 6 0.000049267 0.000042572 -0.000054862 32 1 0.000061109 0.000011398 0.000037798 33 1 -0.000071598 -0.000088226 -0.000027318 34 1 -0.000124331 0.000002213 0.000013221 35 1 0.000025476 -0.000103698 -0.000005000 36 1 -0.000005073 -0.000002219 0.000025447 37 1 0.000005657 -0.000008592 0.000021096 38 1 -0.000028656 0.000007107 0.000015677 39 1 0.000021238 -0.000009774 -0.000036049 40 1 0.000026224 -0.000028152 0.000001422 41 1 -0.000031756 -0.000004263 0.000019315 42 1 0.000007626 -0.000002263 -0.000009228 43 1 -0.000004012 0.000000016 0.000001993 44 1 -0.000041860 -0.000017186 -0.000025829 45 1 -0.000079880 0.000076080 -0.000024081 46 1 0.000014098 0.000035726 0.000023409 47 1 0.000024143 0.000021778 -0.000006131 48 1 -0.000009737 -0.000013570 -0.000042747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764717 RMS 0.000141105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571177 RMS 0.000125872 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= -2.65D-06 DEPred=-1.92D-05 R= 1.38D-01 Trust test= 1.38D-01 RLast= 4.51D-02 DXMaxT set to 3.43D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00301 0.00598 0.00807 0.00866 Eigenvalues --- 0.01082 0.01115 0.01282 0.01507 0.01604 Eigenvalues --- 0.01648 0.01747 0.01811 0.01851 0.01993 Eigenvalues --- 0.02107 0.02127 0.02167 0.02177 0.02183 Eigenvalues --- 0.02212 0.02214 0.02220 0.02226 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02273 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02389 0.02480 Eigenvalues --- 0.02525 0.02566 0.03244 0.04358 0.04461 Eigenvalues --- 0.04988 0.05362 0.05434 0.05539 0.05609 Eigenvalues --- 0.05880 0.06906 0.07915 0.09589 0.12738 Eigenvalues --- 0.15430 0.15886 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16045 0.16168 0.17064 Eigenvalues --- 0.18671 0.18978 0.20788 0.21957 0.22021 Eigenvalues --- 0.22371 0.22785 0.23086 0.23540 0.23613 Eigenvalues --- 0.23771 0.23841 0.24557 0.24938 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25177 0.25275 Eigenvalues --- 0.26318 0.27527 0.28974 0.29490 0.29915 Eigenvalues --- 0.30679 0.32695 0.32918 0.34439 0.34575 Eigenvalues --- 0.34686 0.34712 0.34844 0.34977 0.35339 Eigenvalues --- 0.35462 0.35532 0.35552 0.35576 0.35616 Eigenvalues --- 0.35648 0.35832 0.35898 0.36058 0.36139 Eigenvalues --- 0.37907 0.39522 0.40240 0.42165 0.42787 Eigenvalues --- 0.43312 0.43573 0.44192 0.46062 0.46182 Eigenvalues --- 0.46940 0.47079 0.47187 0.47286 0.47430 Eigenvalues --- 0.48191 0.48501 0.48574 0.50513 0.52148 Eigenvalues --- 0.52537 0.53152 0.54061 0.55789 0.59740 Eigenvalues --- 0.63601 0.64988 1.29676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.86739447D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40506 0.57154 0.03634 0.00152 -0.05958 RFO-DIIS coefs: 0.04512 Iteration 1 RMS(Cart)= 0.01018349 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27992 -0.00001 0.00022 -0.00032 -0.00010 3.27981 R2 3.24819 0.00000 -0.00018 0.00021 0.00003 3.24822 R3 2.56546 0.00000 -0.00023 0.00027 0.00005 2.56551 R4 2.54212 -0.00006 0.00035 -0.00044 -0.00009 2.54202 R5 2.65758 -0.00024 0.00032 -0.00061 -0.00030 2.65728 R6 1.84524 0.00003 0.00016 -0.00016 -0.00000 1.84524 R7 2.55537 0.00026 0.00016 0.00004 0.00020 2.55557 R8 2.54044 -0.00019 -0.00025 0.00009 -0.00016 2.54028 R9 2.73661 -0.00010 0.00059 -0.00081 -0.00022 2.73639 R10 2.48945 0.00006 -0.00004 0.00011 0.00007 2.48952 R11 2.56706 -0.00003 0.00017 -0.00022 -0.00006 2.56700 R12 2.49136 0.00037 0.00039 -0.00016 0.00023 2.49159 R13 2.45666 0.00018 0.00015 -0.00006 0.00009 2.45676 R14 2.61075 0.00014 0.00028 -0.00022 0.00007 2.61082 R15 2.18674 0.00001 0.00014 -0.00016 -0.00003 2.18671 R16 2.04254 0.00007 0.00004 0.00005 0.00009 2.04264 R17 2.04164 0.00003 -0.00009 0.00015 0.00006 2.04169 R18 2.93242 0.00003 0.00046 -0.00050 -0.00004 2.93238 R19 2.05959 0.00003 -0.00016 0.00018 0.00003 2.05962 R20 2.05864 -0.00003 -0.00031 0.00032 0.00001 2.05865 R21 2.95353 0.00047 0.00127 -0.00090 0.00037 2.95390 R22 2.88238 0.00003 -0.00005 0.00012 0.00007 2.88245 R23 2.90103 -0.00001 -0.00002 -0.00000 -0.00002 2.90100 R24 2.84702 0.00047 0.00085 -0.00042 0.00043 2.84745 R25 2.06353 -0.00008 -0.00029 0.00030 0.00001 2.06354 R26 2.06206 -0.00001 -0.00002 0.00001 -0.00000 2.06205 R27 2.06360 -0.00003 -0.00012 0.00010 -0.00002 2.06358 R28 2.06204 0.00004 0.00007 -0.00003 0.00004 2.06208 R29 2.57682 -0.00013 -0.00016 0.00009 -0.00007 2.57675 R30 2.03940 0.00002 0.00005 -0.00003 0.00002 2.03943 R31 2.78488 -0.00003 0.00007 -0.00012 -0.00005 2.78483 R32 2.71061 -0.00006 -0.00030 0.00029 -0.00001 2.71060 R33 2.64333 0.00009 0.00028 -0.00025 0.00003 2.64336 R34 2.64169 0.00013 0.00040 -0.00035 0.00005 2.64173 R35 2.61478 -0.00011 -0.00008 -0.00000 -0.00009 2.61469 R36 2.04842 0.00000 -0.00009 0.00010 0.00002 2.04844 R37 2.64161 0.00013 0.00029 -0.00022 0.00007 2.64168 R38 2.04780 0.00002 -0.00001 0.00004 0.00003 2.04783 R39 2.64019 0.00007 0.00021 -0.00018 0.00002 2.64021 R40 2.61658 -0.00011 -0.00012 0.00005 -0.00007 2.61650 R41 2.04794 0.00003 0.00003 0.00001 0.00004 2.04798 R42 2.04626 0.00000 -0.00004 0.00005 0.00001 2.04627 R43 2.63135 0.00002 0.00008 -0.00008 0.00001 2.63136 R44 2.63171 -0.00003 -0.00003 0.00000 -0.00003 2.63168 R45 2.61478 0.00008 -0.00002 0.00011 0.00008 2.61486 R46 2.04335 -0.00001 0.00003 -0.00006 -0.00003 2.04332 R47 2.61353 0.00003 0.00009 -0.00008 0.00000 2.61353 R48 2.62501 -0.00001 -0.00012 0.00013 0.00002 2.62503 R49 2.04675 0.00001 0.00004 -0.00004 0.00000 2.04675 R50 2.61185 -0.00004 0.00007 -0.00013 -0.00005 2.61179 R51 2.04726 0.00000 -0.00003 0.00004 0.00001 2.04727 A1 1.56148 0.00028 0.00047 -0.00007 0.00039 1.56187 A2 1.86633 -0.00021 -0.00109 0.00051 -0.00058 1.86575 A3 1.91031 -0.00024 -0.00008 -0.00040 -0.00048 1.90983 A4 2.10963 0.00034 -0.00017 0.00093 0.00076 2.11038 A5 2.26278 -0.00009 0.00022 -0.00047 -0.00025 2.26253 A6 1.78957 0.00051 0.00030 0.00070 0.00100 1.79057 A7 1.78681 0.00038 0.00011 0.00071 0.00081 1.78762 A8 1.96092 0.00016 0.00025 -0.00001 0.00024 1.96116 A9 2.00858 -0.00057 -0.00031 -0.00086 -0.00116 2.00742 A10 2.12373 0.00029 0.00015 0.00044 0.00059 2.12432 A11 2.15086 0.00028 0.00015 0.00041 0.00056 2.15143 A12 1.92951 -0.00008 -0.00002 -0.00015 -0.00017 1.92934 A13 2.14599 -0.00006 -0.00029 0.00014 -0.00014 2.14584 A14 2.20765 0.00014 0.00030 0.00002 0.00032 2.20796 A15 1.96815 -0.00023 -0.00017 -0.00033 -0.00050 1.96765 A16 1.89990 0.00005 0.00007 -0.00052 -0.00044 1.89946 A17 1.85410 0.00013 0.00016 0.00063 0.00079 1.85489 A18 1.92641 -0.00001 0.00014 -0.00061 -0.00046 1.92594 A19 1.91535 0.00013 0.00022 0.00047 0.00069 1.91604 A20 1.89750 -0.00006 -0.00045 0.00043 -0.00002 1.89748 A21 1.91572 0.00022 0.00049 0.00016 0.00065 1.91637 A22 1.92433 0.00002 0.00094 -0.00042 0.00052 1.92485 A23 1.86890 -0.00013 -0.00093 0.00066 -0.00027 1.86863 A24 1.91220 -0.00002 0.00053 -0.00042 0.00011 1.91231 A25 1.91454 -0.00028 -0.00096 0.00001 -0.00095 1.91360 A26 1.92775 0.00019 -0.00011 0.00004 -0.00007 1.92768 A27 1.94742 -0.00023 -0.00016 0.00001 -0.00014 1.94728 A28 1.93206 0.00052 0.00235 -0.00095 0.00141 1.93347 A29 1.88270 -0.00009 -0.00043 -0.00016 -0.00059 1.88211 A30 1.90781 -0.00012 0.00061 -0.00064 -0.00003 1.90778 A31 1.90252 0.00010 -0.00106 0.00072 -0.00034 1.90217 A32 1.89011 -0.00018 -0.00144 0.00109 -0.00034 1.88977 A33 1.92300 -0.00007 0.00026 -0.00052 -0.00025 1.92275 A34 1.92696 0.00000 -0.00027 0.00032 0.00005 1.92701 A35 1.93320 0.00005 -0.00007 0.00021 0.00015 1.93335 A36 1.89640 0.00003 0.00004 -0.00000 0.00004 1.89644 A37 1.89492 0.00001 0.00023 -0.00026 -0.00003 1.89488 A38 1.88842 -0.00002 -0.00019 0.00024 0.00005 1.88846 A39 1.98357 -0.00034 -0.00059 0.00016 -0.00043 1.98314 A40 2.13928 -0.00011 -0.00085 0.00096 0.00010 2.13939 A41 2.15999 0.00045 0.00136 -0.00110 0.00026 2.16025 A42 1.92877 -0.00016 -0.00024 -0.00005 -0.00029 1.92847 A43 2.11001 0.00009 0.00011 0.00002 0.00013 2.11014 A44 2.24422 0.00007 0.00012 -0.00000 0.00012 2.24434 A45 1.98995 0.00006 0.00011 -0.00001 0.00010 1.99005 A46 2.08633 -0.00002 0.00008 -0.00012 -0.00004 2.08629 A47 2.20682 -0.00004 -0.00019 0.00014 -0.00005 2.20677 A48 2.11291 -0.00003 -0.00017 0.00013 -0.00005 2.11286 A49 2.09404 -0.00002 -0.00003 0.00001 -0.00002 2.09402 A50 2.07623 0.00005 0.00021 -0.00014 0.00006 2.07630 A51 2.10787 -0.00003 -0.00013 0.00010 -0.00003 2.10784 A52 2.09742 0.00004 0.00027 -0.00022 0.00004 2.09746 A53 2.07776 -0.00001 -0.00013 0.00012 -0.00001 2.07775 A54 2.09004 -0.00003 -0.00026 0.00025 -0.00001 2.09003 A55 2.10009 -0.00001 -0.00024 0.00024 -0.00000 2.10009 A56 2.09302 0.00004 0.00050 -0.00049 0.00001 2.09303 A57 2.09344 -0.00009 -0.00026 0.00018 -0.00008 2.09336 A58 2.09535 0.00002 -0.00030 0.00036 0.00007 2.09542 A59 2.09439 0.00007 0.00056 -0.00054 0.00002 2.09441 A60 2.09057 -0.00003 -0.00041 0.00043 0.00001 2.09059 A61 2.09289 0.00004 0.00050 -0.00050 0.00001 2.09289 A62 2.09972 -0.00001 -0.00009 0.00007 -0.00002 2.09970 A63 2.10723 -0.00003 0.00004 -0.00009 -0.00005 2.10717 A64 2.08317 0.00005 0.00028 -0.00019 0.00008 2.08325 A65 2.09277 -0.00002 -0.00032 0.00029 -0.00003 2.09274 A66 2.10518 0.00009 0.00003 0.00018 0.00022 2.10540 A67 2.13556 -0.00008 0.00011 -0.00033 -0.00022 2.13534 A68 2.04232 -0.00001 -0.00014 0.00014 -0.00000 2.04232 A69 2.09177 -0.00000 0.00006 -0.00008 -0.00001 2.09176 A70 2.09029 -0.00003 0.00011 -0.00022 -0.00011 2.09018 A71 2.10113 0.00004 -0.00017 0.00029 0.00012 2.10125 A72 2.06881 0.00003 -0.00010 0.00016 0.00005 2.06887 A73 2.07438 0.00001 0.00011 -0.00013 -0.00002 2.07436 A74 2.13999 -0.00004 -0.00001 -0.00003 -0.00003 2.13995 A75 2.06186 0.00002 -0.00000 0.00003 0.00003 2.06188 A76 2.09856 -0.00002 0.00013 -0.00018 -0.00005 2.09851 A77 2.12277 -0.00000 -0.00012 0.00015 0.00002 2.12279 A78 2.07916 -0.00001 -0.00003 0.00001 -0.00002 2.07914 A79 2.12298 0.00001 -0.00014 0.00018 0.00005 2.12302 A80 2.08105 0.00000 0.00017 -0.00020 -0.00003 2.08103 A81 2.07856 -0.00007 -0.00006 -0.00007 -0.00013 2.07843 A82 2.05335 0.00003 -0.00007 0.00016 0.00009 2.05344 A83 2.15127 0.00004 0.00012 -0.00008 0.00004 2.15131 A84 3.13766 0.00027 0.00279 0.00268 0.00547 3.14313 A85 3.14218 0.00003 0.00014 0.00147 0.00161 3.14379 D1 -0.00211 0.00011 0.00155 0.00163 0.00318 0.00106 D2 3.11232 0.00005 -0.00155 0.00234 0.00078 3.11310 D3 0.00873 -0.00010 -0.00093 -0.00192 -0.00286 0.00587 D4 -3.11330 -0.00003 -0.00061 -0.00044 -0.00105 -3.11435 D5 1.24780 0.00017 0.00084 0.00043 0.00127 1.24907 D6 -0.86028 0.00003 -0.00073 0.00112 0.00038 -0.85990 D7 -2.95819 -0.00013 -0.00058 0.00091 0.00033 -2.95785 D8 0.00239 -0.00003 -0.00023 -0.00035 -0.00058 0.00181 D9 3.11418 -0.00002 -0.00123 0.00136 0.00013 3.11431 D10 -0.00315 0.00001 -0.00009 0.00048 0.00039 -0.00276 D11 -3.13536 -0.00001 0.00093 -0.00133 -0.00040 -3.13575 D12 -3.11152 -0.00001 0.00103 -0.00145 -0.00042 -3.11194 D13 0.03946 -0.00004 0.00206 -0.00326 -0.00121 0.03826 D14 -1.57165 -0.00010 -0.00082 -0.00021 -0.00103 -1.57268 D15 2.56754 0.00004 -0.00094 0.00116 0.00022 2.56775 D16 0.52703 0.00001 -0.00054 0.00059 0.00004 0.52707 D17 1.53344 -0.00009 -0.00205 0.00188 -0.00017 1.53327 D18 -0.61056 0.00005 -0.00217 0.00326 0.00108 -0.60948 D19 -2.65106 0.00003 -0.00177 0.00268 0.00091 -2.65016 D20 -0.00096 0.00004 0.00049 0.00012 0.00061 -0.00035 D21 3.13422 -0.00000 -0.00013 0.00011 -0.00002 3.13421 D22 -0.00085 -0.00003 -0.00055 0.00016 -0.00039 -0.00124 D23 -3.13592 0.00001 0.00009 0.00016 0.00025 -3.13567 D24 0.00236 0.00001 0.00036 -0.00037 -0.00001 0.00235 D25 3.13416 0.00004 -0.00071 0.00152 0.00081 3.13496 D26 -0.00511 -0.00009 -0.00172 -0.00086 -0.00258 -0.00769 D27 -3.11918 -0.00002 0.00147 -0.00162 -0.00015 -3.11932 D28 0.01222 0.00002 0.00099 -0.00068 0.00030 0.01252 D29 3.14099 0.00002 0.00076 0.00000 0.00076 -3.14143 D30 0.90643 -0.00001 0.00250 0.00432 0.00683 0.91326 D31 3.02183 0.00015 0.00432 0.00363 0.00795 3.02978 D32 -1.14247 0.00019 0.00391 0.00342 0.00733 -1.13514 D33 3.03555 -0.00012 0.00258 0.00299 0.00557 3.04112 D34 -1.13223 0.00004 0.00439 0.00230 0.00669 -1.12554 D35 0.98666 0.00008 0.00398 0.00208 0.00607 0.99273 D36 -1.15670 -0.00011 0.00226 0.00343 0.00569 -1.15101 D37 0.95870 0.00004 0.00407 0.00274 0.00681 0.96551 D38 3.07759 0.00008 0.00366 0.00253 0.00619 3.08378 D39 -1.05386 0.00011 0.00194 0.00103 0.00297 -1.05089 D40 1.07503 0.00015 0.00427 -0.00044 0.00383 1.07885 D41 3.14013 0.00018 0.00361 0.00025 0.00386 -3.13920 D42 3.11913 -0.00017 0.00039 0.00137 0.00177 3.12090 D43 -1.03517 -0.00012 0.00272 -0.00010 0.00262 -1.03255 D44 1.02993 -0.00010 0.00206 0.00059 0.00265 1.03258 D45 1.00822 0.00008 0.00132 0.00161 0.00292 1.01114 D46 3.13711 0.00012 0.00364 0.00013 0.00378 3.14088 D47 -1.08098 0.00015 0.00299 0.00082 0.00381 -1.07717 D48 -0.01735 0.00008 0.00552 -0.00100 0.00452 -0.01283 D49 3.14120 0.00013 0.00559 -0.00056 0.00503 -3.13696 D50 2.06061 0.00011 0.00504 -0.00043 0.00462 2.06522 D51 -1.06403 0.00016 0.00511 0.00001 0.00513 -1.05891 D52 -2.11307 0.00003 0.00501 -0.00092 0.00409 -2.10897 D53 1.04548 0.00007 0.00508 -0.00048 0.00460 1.05008 D54 1.00053 0.00020 0.00289 -0.00253 0.00036 1.00088 D55 3.09533 0.00019 0.00293 -0.00266 0.00028 3.09561 D56 -1.09644 0.00020 0.00248 -0.00201 0.00047 -1.09597 D57 -1.14229 -0.00022 -0.00041 -0.00090 -0.00131 -1.14360 D58 0.95252 -0.00023 -0.00037 -0.00102 -0.00139 0.95112 D59 3.04393 -0.00021 -0.00082 -0.00038 -0.00120 3.04273 D60 3.07798 0.00001 0.00159 -0.00227 -0.00068 3.07730 D61 -1.11040 0.00000 0.00163 -0.00239 -0.00076 -1.11116 D62 0.98102 0.00002 0.00117 -0.00174 -0.00057 0.98045 D63 2.39228 0.00004 0.00192 -0.00427 -0.00235 2.38993 D64 -0.77924 -0.00005 -0.00153 -0.00346 -0.00500 -0.78423 D65 -1.73896 0.00001 0.00372 -0.00532 -0.00160 -1.74056 D66 1.37271 -0.00007 0.00026 -0.00451 -0.00425 1.36846 D67 0.33169 -0.00004 0.00196 -0.00419 -0.00223 0.32946 D68 -2.83982 -0.00013 -0.00150 -0.00338 -0.00488 -2.84470 D69 -0.01355 0.00007 0.00020 0.00189 0.00209 -0.01146 D70 -3.14128 0.00006 0.00044 0.00115 0.00159 -3.13969 D71 3.10657 -0.00001 -0.00015 0.00026 0.00010 3.10668 D72 -0.02116 -0.00001 0.00009 -0.00048 -0.00039 -0.02155 D73 2.84376 -0.00000 -0.00037 0.00024 -0.00013 2.84363 D74 -0.30012 -0.00000 -0.00038 0.00019 -0.00019 -0.30032 D75 -0.31239 0.00000 -0.00062 0.00102 0.00039 -0.31199 D76 2.82692 0.00000 -0.00064 0.00097 0.00033 2.82725 D77 3.12842 -0.00000 0.00009 -0.00018 -0.00008 3.12833 D78 -0.03146 -0.00000 0.00040 -0.00049 -0.00009 -0.03155 D79 -0.01091 -0.00000 0.00011 -0.00013 -0.00002 -0.01093 D80 3.11240 0.00000 0.00041 -0.00044 -0.00003 3.11237 D81 -3.13153 0.00000 -0.00013 0.00019 0.00006 -3.13148 D82 0.00292 -0.00001 -0.00041 0.00039 -0.00002 0.00289 D83 0.00782 -0.00000 -0.00015 0.00014 -0.00001 0.00781 D84 -3.14092 -0.00001 -0.00043 0.00034 -0.00008 -3.14100 D85 0.00652 0.00000 0.00003 -0.00001 0.00002 0.00654 D86 3.13888 0.00000 0.00012 -0.00008 0.00004 3.13891 D87 -3.11699 -0.00000 -0.00028 0.00031 0.00003 -3.11696 D88 0.01537 0.00000 -0.00018 0.00023 0.00004 0.01541 D89 3.13928 0.00000 -0.00008 0.00014 0.00006 3.13934 D90 0.00107 -0.00000 -0.00014 0.00014 -0.00000 0.00107 D91 0.00689 0.00000 -0.00017 0.00021 0.00004 0.00693 D92 -3.13132 -0.00000 -0.00022 0.00021 -0.00002 -3.13133 D93 3.14086 -0.00000 0.00005 -0.00013 -0.00008 3.14078 D94 0.00214 0.00000 0.00025 -0.00026 -0.00001 0.00213 D95 -0.00412 -0.00000 0.00010 -0.00013 -0.00002 -0.00414 D96 3.14034 0.00000 0.00030 -0.00026 0.00004 3.14039 D97 -0.00040 0.00000 0.00004 -0.00001 0.00003 -0.00037 D98 -3.13480 0.00001 0.00032 -0.00021 0.00011 -3.13470 D99 3.13832 -0.00000 -0.00016 0.00012 -0.00004 3.13828 D100 0.00391 0.00000 0.00012 -0.00008 0.00004 0.00395 D101 -3.12545 -0.00000 0.00003 -0.00007 -0.00004 -3.12548 D102 0.01415 0.00003 0.00072 -0.00056 0.00016 0.01430 D103 0.00007 -0.00004 -0.00003 -0.00049 -0.00052 -0.00045 D104 3.13966 -0.00001 0.00065 -0.00098 -0.00033 3.13934 D105 -0.01369 0.00005 0.00103 -0.00095 0.00009 -0.01360 D106 3.12529 -0.00001 -0.00026 0.00020 -0.00005 3.12524 D107 -3.13890 0.00009 0.00110 -0.00052 0.00058 -3.13833 D108 0.00007 0.00003 -0.00019 0.00063 0.00044 0.00051 D109 3.14143 0.00001 -0.00000 0.00015 0.00015 3.14158 D110 -0.00020 0.00002 0.00016 0.00017 0.00033 0.00013 D111 0.00185 -0.00001 -0.00069 0.00064 -0.00005 0.00180 D112 -3.13978 -0.00000 -0.00053 0.00066 0.00013 -3.13965 D113 -3.14146 0.00001 0.00010 0.00008 0.00017 -3.14128 D114 -0.00030 0.00000 0.00004 0.00005 0.00009 -0.00020 D115 0.00017 0.00000 -0.00007 0.00006 -0.00000 0.00017 D116 3.14133 -0.00001 -0.00012 0.00003 -0.00009 3.14125 D117 -0.00003 -0.00002 -0.00015 0.00005 -0.00010 -0.00012 D118 -3.14094 -0.00003 -0.00035 0.00022 -0.00013 -3.14107 D119 -3.14118 -0.00000 -0.00009 0.00008 -0.00001 -3.14119 D120 0.00109 -0.00001 -0.00029 0.00024 -0.00005 0.00105 D121 3.13891 -0.00006 -0.00099 0.00072 -0.00026 3.13865 D122 -0.00010 -0.00000 0.00028 -0.00041 -0.00013 -0.00022 D123 -0.00334 -0.00005 -0.00080 0.00056 -0.00023 -0.00357 D124 3.14083 0.00001 0.00048 -0.00057 -0.00010 3.14074 Item Value Threshold Converged? Maximum Force 0.000571 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.052747 0.000006 NO RMS Displacement 0.010185 0.000004 NO Predicted change in Energy=-9.331104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978565 7.918468 6.666685 2 9 0 -2.000255 10.815205 2.822614 3 9 0 2.356369 9.392005 -0.064295 4 8 0 1.084977 8.421265 4.457980 5 7 0 1.128226 11.189626 5.094433 6 7 0 2.129838 10.911003 5.959295 7 7 0 2.725517 12.593631 4.577903 8 7 0 -0.489905 7.383530 6.489402 9 7 0 3.769043 4.261455 11.995759 10 6 0 3.059878 11.776202 5.610015 11 6 0 1.505267 12.191657 4.281532 12 6 0 -0.102954 10.427580 5.111465 13 6 0 -0.056482 9.191842 4.174065 14 6 0 -1.350196 8.336792 4.370492 15 6 0 -1.365563 7.114815 3.441402 16 6 0 -1.475368 7.877326 5.800067 17 6 0 -2.193973 7.225024 8.029810 18 6 0 -0.873364 7.013616 7.764117 19 6 0 2.985768 4.730397 11.284713 20 6 0 0.122445 6.433939 8.682834 21 6 0 -0.114639 6.374907 10.060137 22 6 0 0.817790 5.815204 10.915565 23 6 0 2.015064 5.309005 10.401298 24 6 0 2.267053 5.370538 9.028447 25 6 0 1.325631 5.929400 8.180805 26 6 0 0.063213 9.651962 2.724728 27 6 0 1.172457 9.302796 1.958839 28 6 0 1.273576 9.744991 0.651577 29 6 0 0.306977 10.533754 0.054678 30 6 0 -0.804761 10.889771 0.807611 31 6 0 -0.903060 10.446690 2.113068 32 1 0 4.011280 11.824888 6.120744 33 1 0 0.866404 12.592935 3.508143 34 1 0 0.928998 7.989830 5.319958 35 1 0 -2.208516 8.970592 4.138107 36 1 0 -2.744521 6.996959 8.929585 37 1 0 -1.028964 6.784801 10.473692 38 1 0 0.627784 5.775454 11.981702 39 1 0 3.196201 4.978694 8.631405 40 1 0 1.516095 5.972315 7.115715 41 1 0 1.950801 8.688682 2.390357 42 1 0 0.425543 10.858639 -0.971714 43 1 0 -1.596081 11.505134 0.396728 44 1 0 -0.926954 11.084140 4.832466 45 1 0 -0.247377 10.103722 6.141530 46 1 0 -0.479885 6.500869 3.612694 47 1 0 -2.253395 6.506652 3.626747 48 1 0 -1.376779 7.424310 2.395066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911726 0.000000 3 F 8.714294 5.416633 0.000000 4 O 4.652263 4.233677 4.796848 0.000000 5 N 5.480710 3.884424 5.599308 2.840909 0.000000 6 N 5.962503 5.187063 6.216294 3.089413 1.352348 7 N 7.665292 5.345724 5.651255 4.484906 2.188463 8 N 2.551669 5.244319 7.422007 2.771970 4.364705 9 N 9.343607 12.664243 13.181924 9.018113 10.129254 10 C 7.243027 5.856456 6.194927 4.059928 2.083549 11 C 6.637307 4.038781 5.239145 3.797845 1.344259 12 C 4.121103 2.998140 5.823158 2.421470 1.448036 13 C 4.046381 2.870537 4.881149 1.406173 2.498350 14 C 2.845888 2.993499 5.875325 2.438207 3.847769 15 C 3.694602 3.805078 5.597168 2.957260 5.055253 16 C 1.735603 4.215669 7.167092 2.941502 4.271763 17 C 1.718883 6.327861 9.534986 4.994044 5.947396 18 C 2.540667 6.335647 8.796133 4.092324 5.345338 19 C 8.189215 11.553892 12.285223 7.989981 9.137377 20 C 3.985592 7.618631 9.500150 4.767109 6.041919 21 C 4.701082 8.697904 10.849557 6.083652 7.027407 22 C 6.073632 9.921555 11.649809 6.968741 7.928831 23 C 6.759657 10.192030 11.239040 6.773053 7.970634 24 C 6.291770 9.293367 9.942742 5.620801 7.115840 25 C 4.977454 7.977645 9.001874 4.486283 6.102019 26 C 5.272233 2.370784 3.620054 2.358554 3.018967 27 C 6.427376 3.619336 2.345779 2.651500 3.659786 28 C 7.589362 4.071453 1.345181 4.034418 4.674085 29 C 7.832824 3.614416 2.348990 4.945397 5.148178 30 C 6.919741 2.344142 3.605033 4.794770 4.712026 31 C 5.606697 1.357607 4.059205 3.681473 3.683288 32 H 8.025964 6.930778 6.849260 4.786719 3.125520 33 H 6.827211 3.442094 5.022775 4.284016 2.134044 34 H 4.133741 4.774934 5.744012 0.976459 3.213915 35 H 2.844934 2.275191 6.218999 3.354276 4.119771 36 H 2.454520 7.240720 10.613444 6.057140 6.876410 37 H 4.424866 8.702101 11.371331 6.582974 7.279587 38 H 6.771091 10.779359 12.695413 7.988476 8.774861 39 H 7.115486 9.737047 9.787637 5.807413 7.440590 40 H 4.918446 7.365394 7.997055 3.639612 5.608597 41 H 6.571062 4.507748 2.585434 2.257483 3.774040 42 H 8.864406 4.503700 2.588922 5.988090 6.115673 43 H 7.354441 2.554267 4.505521 5.761257 5.439653 44 H 4.194633 2.294299 6.133661 3.358423 2.074492 45 H 3.537019 3.820209 6.767444 2.727667 2.041540 46 H 4.192833 4.642117 5.470215 2.617484 5.173588 47 H 3.429333 4.390255 6.572593 3.937184 5.959841 48 H 4.588752 3.474146 4.884330 3.363001 5.266805 6 7 8 9 10 6 N 0.000000 7 N 2.257058 0.000000 8 N 4.425735 6.413884 0.000000 9 N 9.129205 11.204405 7.629283 0.000000 10 C 1.317399 1.358397 5.715754 9.886964 0.000000 11 C 2.201148 1.318494 5.654510 11.292568 2.086692 12 C 2.436775 3.602320 3.363730 10.020328 3.474311 13 C 3.304929 4.413023 2.969618 10.006111 4.295645 14 C 4.611019 5.897044 2.477617 10.047869 5.728413 15 C 5.741834 6.931522 3.182654 10.377036 6.783505 16 C 4.714453 6.433090 1.300060 8.886224 5.983796 17 C 6.047216 8.058472 2.302570 7.750423 7.360134 18 C 5.240823 7.364812 1.381585 6.858070 6.541618 19 C 8.203205 10.338252 6.489562 1.157158 9.047157 20 C 5.611720 7.846543 2.467355 5.384500 6.827188 21 C 6.513889 8.763213 3.729383 4.826624 7.684733 22 C 7.228641 9.473776 4.874488 3.505831 8.289108 23 C 7.150310 9.353204 5.087382 2.591546 8.116197 24 C 6.335240 8.496505 4.254374 3.505850 7.303887 25 C 5.513458 7.704061 2.876023 4.827647 6.618282 26 C 4.039622 4.378988 4.429954 11.346487 4.670897 27 C 4.416622 4.483423 5.193556 11.528103 4.796997 28 C 5.501331 5.063489 6.539615 12.844727 5.648257 29 C 6.191093 5.527385 7.208647 13.925410 6.323283 30 C 5.928926 5.438851 6.683981 13.785098 6.227703 31 C 4.920114 4.883783 5.357793 12.559987 5.449873 32 H 2.097874 2.150468 6.334211 9.580188 1.080916 33 H 3.230063 2.144922 6.153485 12.242488 3.145831 34 H 3.222424 4.997310 1.936100 8.156774 4.354468 35 H 5.089522 6.137142 3.316772 10.938459 6.147677 36 H 6.921108 8.954394 3.344731 7.701359 8.218987 37 H 6.883557 9.088397 4.064927 5.630705 8.080103 38 H 8.056018 10.281258 5.830995 3.487105 9.084187 39 H 6.593148 8.639426 4.894772 3.487328 7.439993 40 H 5.109269 7.193401 2.531369 5.640714 6.191567 41 H 4.208097 4.542484 4.945971 10.731733 4.596632 42 H 7.137664 6.252866 8.281466 14.928403 7.148483 43 H 6.721430 6.110913 7.438543 14.689894 6.994984 44 H 3.262469 3.960291 4.078108 10.950535 4.120481 45 H 2.517154 4.181228 2.753049 9.194331 3.744013 46 H 5.636175 6.951833 3.009093 9.661478 6.659456 47 H 6.637155 7.921210 3.474710 10.552300 7.741601 48 H 6.095664 6.950935 4.189487 11.342683 6.997056 11 12 13 14 15 11 C 0.000000 12 C 2.527277 0.000000 13 C 3.383711 1.551749 0.000000 14 C 4.798080 2.544808 1.563135 0.000000 15 C 5.892521 3.918890 2.562134 1.535145 0.000000 16 C 5.459267 2.976826 2.526870 1.506805 2.481286 17 C 7.238882 4.810974 4.827423 3.916452 4.663893 18 C 6.678203 4.391497 4.277901 3.673534 4.351823 19 C 10.339575 8.950256 8.928666 8.922618 9.281005 20 C 7.378006 5.362336 5.288387 4.938199 5.490935 21 C 8.357688 6.396378 6.525668 6.143912 6.776424 22 C 9.227251 7.470566 7.590379 7.341426 7.894247 23 C 9.224008 7.659513 7.625362 7.540761 7.945422 24 C 8.345129 6.821535 6.600469 6.601491 6.888648 25 C 7.379191 5.629860 5.348619 5.241571 5.577605 26 C 3.309563 2.515095 1.525325 2.536915 2.998690 27 C 3.721718 3.582019 2.535711 3.621190 3.664260 28 C 4.383655 4.717135 3.805648 4.764194 4.654676 29 C 4.695831 5.074485 4.347664 5.118507 5.094746 30 C 4.370270 4.385124 3.843943 4.416936 4.636987 31 C 3.680650 3.103372 2.557156 3.122109 3.616597 32 H 3.130067 4.460721 5.221990 6.631412 7.633748 33 H 1.080418 2.863400 3.586448 4.875625 5.915736 34 H 4.366436 2.655375 1.931081 2.493310 3.091866 35 H 4.918131 2.739276 2.163676 1.091979 2.154036 36 H 8.163944 5.772788 5.887107 4.952233 5.659996 37 H 8.602282 6.548344 6.813579 6.305625 7.048071 38 H 10.061325 8.329251 8.549803 8.270633 8.871530 39 H 8.591129 7.277689 6.942510 7.078272 7.232485 40 H 6.834685 5.146622 4.635909 4.619808 4.807269 41 H 4.005730 3.827022 2.732027 3.865403 3.818380 42 H 5.526241 6.121290 5.430434 6.168641 6.058043 43 H 5.018105 5.061551 4.689346 5.088188 5.347718 44 H 2.728703 1.089904 2.184492 2.817885 4.228827 45 H 3.300125 1.089393 2.176898 2.734013 4.180262 46 H 6.064095 4.219887 2.781320 2.168482 1.091191 47 H 6.846573 4.711949 3.512297 2.172174 1.091998 48 H 5.881543 4.245125 2.834112 2.176153 1.091207 16 17 18 19 20 16 C 0.000000 17 C 2.431799 0.000000 18 C 2.228429 1.363559 0.000000 19 C 7.738620 6.606608 5.700928 0.000000 20 C 3.598155 2.533386 1.473669 4.227345 0.000000 21 C 4.717737 3.027962 2.501064 3.717058 1.398806 22 C 5.973210 4.402941 3.771977 2.452184 2.418972 23 C 6.320658 5.197218 4.266548 1.434390 2.792956 24 C 5.541853 4.933269 3.763037 2.452971 2.418597 25 C 4.160280 3.753538 2.486912 3.718589 1.397945 26 C 3.869661 6.255303 5.764850 10.297401 6.771869 27 C 4.878317 7.246149 6.567114 10.543569 7.385457 28 C 6.127954 8.533022 7.915680 11.880292 8.762949 29 C 6.575930 8.989170 8.556870 12.921631 9.554455 30 C 5.869340 8.217082 7.963809 12.730893 9.095784 31 C 4.530246 6.859550 6.612204 11.485558 7.766316 32 H 6.766786 7.956660 7.050443 8.834593 7.123880 33 H 5.742280 7.656752 7.229724 11.259940 8.078622 34 H 2.454412 4.204898 3.189892 7.101584 3.792131 35 H 2.120105 4.265276 4.331321 9.799684 5.702853 36 H 3.489939 1.079218 2.204500 6.596980 2.932127 37 H 4.820338 2.742918 2.723667 4.582184 2.157781 38 H 6.859572 5.067644 4.644837 2.671708 3.401691 39 H 6.184020 5.870425 4.631895 2.673195 3.401230 40 H 3.782704 4.021126 2.685935 4.591605 2.147375 41 H 4.901332 7.150166 6.297543 9.790237 6.929792 42 H 7.639288 10.054475 9.632555 13.940233 10.624507 43 H 6.509350 8.771589 8.658781 13.617585 9.865592 44 H 3.394212 5.169249 5.016635 9.864631 6.127883 45 H 2.565424 3.954964 3.545899 8.110374 4.479096 46 H 2.769516 4.793059 4.201434 8.602627 5.106232 47 H 2.684659 4.461677 4.390824 9.447134 5.586942 48 H 3.436419 5.697181 5.408217 10.262300 6.539460 21 22 23 24 25 21 C 0.000000 22 C 1.383636 0.000000 23 C 2.405862 1.397918 0.000000 24 C 2.783091 2.420600 1.397142 0.000000 25 C 2.409303 2.783856 2.406407 1.384593 0.000000 26 C 8.036103 9.076338 9.033312 7.932488 6.724578 27 C 8.709775 9.618317 9.377391 8.163341 7.079274 28 C 10.089877 11.000019 10.737078 9.502357 8.441015 29 C 10.843568 11.852616 11.716147 10.537040 9.395300 30 C 10.318406 11.426050 11.451427 10.367261 9.138262 31 C 8.964203 10.094352 10.178704 9.145458 7.886089 32 H 7.889507 8.324961 8.047654 7.290795 6.798039 33 H 9.085975 10.040413 10.094089 9.197749 8.151525 34 H 5.115315 6.004347 5.846911 4.733283 3.547835 35 H 6.796495 8.065292 8.394844 7.543641 6.171098 36 H 2.929399 4.246260 5.260112 5.269809 4.273931 37 H 1.083989 2.132105 3.383685 3.866860 3.396050 38 H 2.145449 1.083666 2.154019 3.401893 3.867494 39 H 3.866827 3.402055 2.153302 1.083744 2.146140 40 H 3.389837 3.866675 3.388806 2.141171 1.082837 41 H 8.273157 9.067511 8.694913 7.427942 6.444670 42 H 11.920461 12.918882 12.754232 11.554810 10.434375 43 H 11.040624 12.200328 12.309501 11.272251 10.010848 44 H 7.082746 8.234678 8.545148 7.775165 6.546516 45 H 5.410837 6.505180 6.800997 6.087665 4.904891 46 H 6.459009 7.448894 7.330106 6.176868 4.945109 47 H 6.780866 7.939594 8.096212 7.134673 5.820833 48 H 7.838850 8.944510 8.948680 7.842017 6.558396 26 27 28 29 30 26 C 0.000000 27 C 1.392453 0.000000 28 C 2.402413 1.383726 0.000000 29 C 2.822435 2.426961 1.383021 0.000000 30 C 2.441492 2.784458 2.377888 1.389106 0.000000 31 C 1.392624 2.374879 2.714053 2.389296 1.382100 32 H 5.642851 5.633943 6.460092 7.223991 7.231741 33 H 3.147725 3.649524 4.054201 4.059508 3.603669 34 H 3.201170 3.616666 4.999311 5.880615 5.637096 35 H 2.760916 4.036155 4.988041 5.044360 4.092185 36 H 7.309765 8.321712 9.603239 10.029183 9.213203 37 H 8.334261 9.148184 10.513723 11.153261 10.504007 38 H 10.051748 10.639389 12.022730 12.845164 12.372095 39 H 8.157444 8.204666 9.491667 10.619160 10.590575 40 H 5.910283 6.148460 7.488457 8.492758 8.328260 41 H 2.145391 1.081278 2.144244 3.400271 3.865617 42 H 3.905258 3.400981 2.143466 1.083093 2.163473 43 H 3.406918 3.867207 3.376090 2.163841 1.083368 44 H 2.733884 3.979755 4.910752 4.965155 4.031397 45 H 3.460504 4.489133 5.708027 6.127152 5.420262 46 H 3.318558 3.649146 4.729395 5.435328 5.218860 47 H 4.009151 4.726182 5.637198 5.960933 5.409048 48 H 2.672956 3.196500 3.930611 4.240412 3.854431 31 32 33 34 35 31 C 0.000000 32 H 6.489348 0.000000 33 H 3.111849 4.160028 0.000000 34 H 4.435847 4.984916 4.947239 0.000000 35 H 2.825573 7.124866 4.793053 3.493230 0.000000 36 H 7.858532 8.765804 8.587535 5.244991 5.209682 37 H 9.128270 8.351927 9.265296 5.643286 6.805047 38 H 11.025148 9.077143 10.878244 7.026594 8.931713 39 H 9.444133 7.337448 9.468498 5.017254 8.083065 40 H 7.134341 6.439606 7.567648 2.764017 5.632809 41 H 3.363332 5.291233 4.203398 3.180415 4.520400 42 H 3.383898 8.005880 4.824030 6.933158 6.050889 43 H 2.132230 8.019296 4.114371 6.555272 4.560362 44 H 2.793213 5.156988 2.691918 3.641012 2.567416 45 H 4.095858 4.593365 3.790965 2.554873 3.023864 46 H 4.242341 7.403111 6.239928 2.667716 3.060025 47 H 4.431538 8.587771 6.840326 3.898000 2.516844 48 H 3.072249 7.891575 5.743300 3.767150 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.317846 0.000000 38 H 4.709558 2.457172 0.000000 39 H 6.281280 4.950563 4.296055 0.000000 40 H 4.742664 4.291092 4.950322 2.471307 0.000000 41 H 8.226146 8.822928 10.110944 7.366527 5.467781 42 H 11.090428 12.235566 13.916562 11.596129 9.511676 43 H 9.718652 11.142189 13.114361 11.548607 9.243512 44 H 6.065887 7.093529 9.039411 8.289079 6.108394 45 H 4.864252 5.513052 7.321709 6.657599 4.596454 46 H 5.800345 6.888788 8.473102 6.404537 4.066259 47 H 5.348055 6.961125 8.867983 7.555088 5.164055 48 H 6.689789 8.111359 9.931798 8.110803 5.723770 41 42 43 44 45 41 H 0.000000 42 H 4.282365 0.000000 43 H 4.948468 2.525382 0.000000 44 H 4.470301 5.963942 4.505634 0.000000 45 H 4.572267 7.184773 6.065123 1.771072 0.000000 46 H 3.491256 6.389583 6.052355 4.763832 4.407904 47 H 4.895424 6.874762 5.987480 4.915954 4.825677 48 H 3.559698 5.135971 4.549129 4.420138 4.742446 46 47 48 46 H 0.000000 47 H 1.773575 0.000000 48 H 1.771943 1.768499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302952 0.0724830 0.0654395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5981780944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.006826 0.001588 -0.001690 Rot= 1.000000 -0.000038 -0.000054 0.000165 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2447 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2960 2782. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365039 A.U. after 9 cycles NFock= 9 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 0.000081302 0.000080808 0.000078383 2 9 -0.000011659 0.000025057 -0.000005670 3 9 -0.000035655 0.000015105 0.000025454 4 8 -0.000031807 0.000016266 0.000025067 5 7 -0.000007004 -0.000121271 -0.000019378 6 7 -0.000006055 0.000069825 -0.000095691 7 7 -0.000036436 -0.000046766 0.000033594 8 7 0.000103271 -0.000007011 0.000001704 9 7 -0.000008167 0.000035936 0.000106318 10 6 0.000144076 0.000013149 0.000073952 11 6 -0.000028687 0.000091452 -0.000025159 12 6 -0.000022730 0.000128080 0.000046568 13 6 0.000098861 -0.000085468 0.000075222 14 6 -0.000052130 -0.000048630 0.000003945 15 6 0.000010414 0.000002921 -0.000024395 16 6 -0.000126108 -0.000042625 -0.000030869 17 6 -0.000038345 -0.000089324 0.000028426 18 6 -0.000042592 0.000090037 -0.000020558 19 6 0.000013271 -0.000070732 -0.000238377 20 6 -0.000043493 0.000022914 0.000007035 21 6 -0.000020408 -0.000006211 0.000101843 22 6 -0.000096848 0.000048814 0.000020272 23 6 -0.000003142 0.000031411 0.000088795 24 6 0.000038597 -0.000003323 -0.000067050 25 6 0.000100707 -0.000044379 -0.000021034 26 6 0.000046262 0.000034645 0.000002715 27 6 -0.000016099 0.000004437 0.000007957 28 6 0.000075867 -0.000033568 -0.000078107 29 6 -0.000044875 0.000028747 0.000047028 30 6 -0.000008310 0.000010348 -0.000004448 31 6 0.000012138 -0.000037993 -0.000069280 32 1 0.000007897 -0.000003290 0.000009815 33 1 -0.000003970 -0.000029340 0.000007257 34 1 -0.000040315 0.000014975 -0.000070776 35 1 0.000012990 -0.000061495 0.000006376 36 1 -0.000013188 -0.000016076 0.000003920 37 1 0.000007099 -0.000011114 0.000010247 38 1 -0.000025355 0.000008923 0.000006974 39 1 0.000013005 -0.000004357 -0.000024912 40 1 0.000013687 -0.000009522 0.000004384 41 1 -0.000008792 -0.000003416 0.000006333 42 1 0.000004228 -0.000000128 -0.000007954 43 1 0.000002942 0.000000263 -0.000001591 44 1 0.000001140 -0.000047768 0.000026510 45 1 -0.000035415 0.000017215 -0.000026258 46 1 -0.000000788 0.000006052 0.000008045 47 1 0.000022343 0.000023993 -0.000004340 48 1 -0.000001727 0.000002434 -0.000028293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238377 RMS 0.000050669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207813 RMS 0.000033408 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= -8.67D-06 DEPred=-9.33D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.7626D-01 8.4507D-02 Trust test= 9.29D-01 RLast= 2.82D-02 DXMaxT set to 3.43D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00506 0.00761 0.00860 Eigenvalues --- 0.01090 0.01115 0.01283 0.01501 0.01605 Eigenvalues --- 0.01659 0.01777 0.01811 0.01978 0.02022 Eigenvalues --- 0.02124 0.02128 0.02177 0.02183 0.02212 Eigenvalues --- 0.02213 0.02215 0.02226 0.02238 0.02243 Eigenvalues --- 0.02245 0.02263 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02302 0.02388 0.02459 0.02494 Eigenvalues --- 0.02555 0.02822 0.03350 0.04423 0.04635 Eigenvalues --- 0.05088 0.05406 0.05489 0.05585 0.05611 Eigenvalues --- 0.05877 0.06873 0.08014 0.09580 0.12731 Eigenvalues --- 0.15706 0.15928 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16058 0.16293 0.17575 Eigenvalues --- 0.18650 0.19020 0.20770 0.22003 0.22018 Eigenvalues --- 0.22368 0.22882 0.23030 0.23546 0.23661 Eigenvalues --- 0.23778 0.24091 0.24559 0.24904 0.24991 Eigenvalues --- 0.24999 0.24999 0.25132 0.25158 0.25239 Eigenvalues --- 0.26400 0.27733 0.28972 0.29426 0.29943 Eigenvalues --- 0.30621 0.31861 0.32984 0.34562 0.34645 Eigenvalues --- 0.34693 0.34713 0.34938 0.35018 0.35311 Eigenvalues --- 0.35467 0.35531 0.35534 0.35577 0.35619 Eigenvalues --- 0.35650 0.35829 0.35922 0.36023 0.36124 Eigenvalues --- 0.38361 0.39336 0.40366 0.42172 0.42790 Eigenvalues --- 0.43414 0.43471 0.44024 0.46063 0.46661 Eigenvalues --- 0.46943 0.47081 0.47205 0.47295 0.47436 Eigenvalues --- 0.48210 0.48527 0.48603 0.50403 0.52202 Eigenvalues --- 0.52570 0.53213 0.54058 0.55987 0.60002 Eigenvalues --- 0.63887 0.65023 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.72192729D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23724 -0.27679 0.14245 -0.02013 -0.02343 RFO-DIIS coefs: -0.06384 0.00450 Iteration 1 RMS(Cart)= 0.00390053 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27981 0.00001 -0.00018 0.00002 -0.00016 3.27965 R2 3.24822 -0.00002 0.00001 0.00003 0.00003 3.24825 R3 2.56551 0.00001 -0.00002 0.00013 0.00011 2.56561 R4 2.54202 -0.00005 0.00010 -0.00028 -0.00018 2.54184 R5 2.65728 -0.00008 0.00006 -0.00041 -0.00035 2.65694 R6 1.84524 -0.00006 0.00017 -0.00024 -0.00007 1.84517 R7 2.55557 0.00002 -0.00005 0.00006 0.00000 2.55557 R8 2.54028 0.00002 -0.00005 0.00011 0.00006 2.54034 R9 2.73639 0.00004 0.00005 -0.00022 -0.00017 2.73622 R10 2.48952 0.00002 0.00002 0.00004 0.00006 2.48959 R11 2.56700 0.00001 -0.00002 -0.00005 -0.00007 2.56693 R12 2.49159 0.00005 0.00003 -0.00003 -0.00001 2.49159 R13 2.45676 0.00005 0.00010 -0.00001 0.00009 2.45684 R14 2.61082 0.00003 0.00002 -0.00003 -0.00001 2.61081 R15 2.18671 0.00005 -0.00000 -0.00003 -0.00003 2.18668 R16 2.04264 0.00001 -0.00001 0.00004 0.00003 2.04267 R17 2.04169 -0.00001 0.00000 0.00002 0.00002 2.04171 R18 2.93238 0.00007 -0.00002 0.00008 0.00006 2.93244 R19 2.05962 -0.00004 0.00003 -0.00003 0.00000 2.05962 R20 2.05865 -0.00003 -0.00002 0.00005 0.00003 2.05868 R21 2.95390 0.00007 0.00030 -0.00014 0.00016 2.95406 R22 2.88245 0.00009 -0.00013 0.00032 0.00019 2.88264 R23 2.90100 0.00000 0.00002 -0.00001 0.00001 2.90102 R24 2.84745 0.00006 0.00021 -0.00006 0.00015 2.84760 R25 2.06354 -0.00005 -0.00002 -0.00001 -0.00003 2.06351 R26 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06205 R27 2.06358 -0.00003 0.00001 -0.00004 -0.00003 2.06354 R28 2.06208 0.00003 -0.00001 0.00006 0.00005 2.06214 R29 2.57675 -0.00000 -0.00004 0.00003 -0.00000 2.57675 R30 2.03943 0.00001 -0.00001 0.00002 0.00002 2.03944 R31 2.78483 -0.00001 0.00001 -0.00006 -0.00005 2.78478 R32 2.71060 -0.00006 0.00002 -0.00004 -0.00002 2.71059 R33 2.64336 0.00007 -0.00001 0.00004 0.00003 2.64339 R34 2.64173 0.00011 -0.00002 0.00008 0.00006 2.64179 R35 2.61469 -0.00007 0.00001 -0.00012 -0.00010 2.61459 R36 2.04844 -0.00001 -0.00000 0.00002 0.00002 2.04846 R37 2.64168 0.00011 -0.00003 0.00013 0.00011 2.64179 R38 2.04783 0.00001 -0.00001 0.00004 0.00004 2.04787 R39 2.64021 0.00005 -0.00001 0.00002 0.00001 2.64023 R40 2.61650 -0.00007 0.00002 -0.00010 -0.00008 2.61642 R41 2.04798 0.00002 -0.00001 0.00006 0.00005 2.04803 R42 2.04627 -0.00000 0.00000 0.00001 0.00001 2.04627 R43 2.63136 0.00001 -0.00003 0.00000 -0.00003 2.63132 R44 2.63168 0.00004 0.00001 0.00007 0.00008 2.63176 R45 2.61486 0.00004 -0.00002 0.00011 0.00009 2.61496 R46 2.04332 -0.00000 0.00001 -0.00003 -0.00001 2.04330 R47 2.61353 0.00002 -0.00003 0.00003 -0.00000 2.61353 R48 2.62503 -0.00003 0.00003 -0.00002 0.00001 2.62504 R49 2.04675 0.00001 -0.00001 0.00001 -0.00000 2.04675 R50 2.61179 -0.00001 -0.00000 -0.00007 -0.00007 2.61172 R51 2.04727 -0.00000 0.00000 0.00001 0.00001 2.04728 A1 1.56187 0.00005 0.00013 0.00008 0.00021 1.56209 A2 1.86575 -0.00007 -0.00009 -0.00016 -0.00025 1.86549 A3 1.90983 -0.00005 0.00010 -0.00034 -0.00024 1.90958 A4 2.11038 0.00005 0.00018 0.00035 0.00053 2.11091 A5 2.26253 0.00001 -0.00026 0.00002 -0.00024 2.26229 A6 1.79057 0.00010 -0.00016 0.00061 0.00045 1.79102 A7 1.78762 0.00007 -0.00014 0.00051 0.00038 1.78800 A8 1.96116 -0.00003 0.00017 -0.00013 0.00004 1.96120 A9 2.00742 -0.00010 0.00017 -0.00068 -0.00051 2.00691 A10 2.12432 0.00005 -0.00010 0.00033 0.00022 2.12454 A11 2.15143 0.00006 -0.00007 0.00035 0.00029 2.15171 A12 1.92934 -0.00001 0.00002 -0.00010 -0.00007 1.92927 A13 2.14584 -0.00002 0.00005 -0.00008 -0.00003 2.14582 A14 2.20796 0.00003 -0.00007 0.00018 0.00011 2.20807 A15 1.96765 -0.00004 0.00012 -0.00023 -0.00011 1.96755 A16 1.89946 0.00003 -0.00028 0.00024 -0.00004 1.89941 A17 1.85489 0.00002 0.00006 0.00030 0.00036 1.85526 A18 1.92594 0.00001 0.00000 -0.00021 -0.00021 1.92574 A19 1.91604 -0.00000 0.00003 0.00006 0.00009 1.91613 A20 1.89748 -0.00002 0.00006 -0.00014 -0.00008 1.89739 A21 1.91637 0.00001 0.00010 0.00006 0.00016 1.91653 A22 1.92485 -0.00004 0.00066 -0.00066 -0.00001 1.92485 A23 1.86863 0.00000 -0.00041 0.00021 -0.00019 1.86844 A24 1.91231 0.00003 0.00012 0.00010 0.00022 1.91253 A25 1.91360 -0.00001 -0.00025 0.00012 -0.00014 1.91346 A26 1.92768 0.00001 -0.00023 0.00018 -0.00005 1.92763 A27 1.94728 -0.00006 0.00009 -0.00035 -0.00026 1.94702 A28 1.93347 -0.00002 0.00100 -0.00069 0.00030 1.93377 A29 1.88211 0.00004 -0.00042 0.00032 -0.00010 1.88201 A30 1.90778 0.00007 -0.00009 0.00014 0.00006 1.90783 A31 1.90217 -0.00001 -0.00028 0.00020 -0.00008 1.90209 A32 1.88977 -0.00002 -0.00034 0.00042 0.00008 1.88985 A33 1.92275 -0.00001 0.00001 -0.00026 -0.00024 1.92251 A34 1.92701 -0.00001 0.00001 0.00007 0.00007 1.92709 A35 1.93335 0.00001 0.00001 0.00013 0.00014 1.93349 A36 1.89644 0.00001 -0.00002 0.00004 0.00002 1.89646 A37 1.89488 0.00000 -0.00001 -0.00006 -0.00007 1.89482 A38 1.88846 -0.00000 -0.00000 0.00008 0.00008 1.88854 A39 1.98314 -0.00003 -0.00018 0.00002 -0.00016 1.98299 A40 2.13939 0.00008 0.00003 0.00052 0.00055 2.13994 A41 2.16025 -0.00005 0.00012 -0.00048 -0.00036 2.15989 A42 1.92847 -0.00005 -0.00002 -0.00021 -0.00023 1.92825 A43 2.11014 0.00002 -0.00004 0.00014 0.00010 2.11023 A44 2.24434 0.00003 0.00005 0.00010 0.00015 2.24449 A45 1.99005 0.00006 -0.00011 0.00023 0.00012 1.99017 A46 2.08629 -0.00004 0.00008 -0.00019 -0.00011 2.08618 A47 2.20677 -0.00002 0.00003 -0.00005 -0.00002 2.20675 A48 2.11286 -0.00001 -0.00003 0.00004 0.00001 2.11287 A49 2.09402 -0.00003 0.00005 -0.00013 -0.00008 2.09395 A50 2.07630 0.00004 -0.00002 0.00009 0.00007 2.07636 A51 2.10784 -0.00003 0.00002 -0.00007 -0.00006 2.10778 A52 2.09746 0.00003 -0.00000 0.00005 0.00005 2.09751 A53 2.07775 0.00000 -0.00001 0.00002 0.00001 2.07776 A54 2.09003 -0.00002 -0.00000 0.00002 0.00002 2.09005 A55 2.10009 -0.00002 -0.00000 -0.00001 -0.00001 2.10008 A56 2.09303 0.00004 0.00001 -0.00001 -0.00001 2.09302 A57 2.09336 0.00002 -0.00001 0.00012 0.00011 2.09346 A58 2.09542 -0.00008 0.00002 -0.00013 -0.00011 2.09531 A59 2.09441 0.00006 -0.00000 0.00001 0.00000 2.09441 A60 2.09059 -0.00004 0.00001 0.00000 0.00001 2.09059 A61 2.09289 0.00004 0.00000 -0.00001 -0.00001 2.09288 A62 2.09970 0.00000 -0.00001 0.00001 0.00000 2.09971 A63 2.10717 -0.00000 0.00000 -0.00004 -0.00004 2.10714 A64 2.08325 0.00002 0.00005 0.00000 0.00005 2.08330 A65 2.09274 -0.00002 -0.00005 0.00004 -0.00001 2.09273 A66 2.10540 -0.00001 -0.00009 0.00004 -0.00004 2.10535 A67 2.13534 0.00005 0.00004 0.00003 0.00008 2.13542 A68 2.04232 -0.00004 0.00004 -0.00007 -0.00003 2.04229 A69 2.09176 0.00002 -0.00004 0.00006 0.00003 2.09179 A70 2.09018 -0.00002 0.00002 -0.00018 -0.00016 2.09001 A71 2.10125 0.00000 0.00002 0.00011 0.00013 2.10138 A72 2.06887 0.00001 -0.00004 0.00012 0.00008 2.06894 A73 2.07436 0.00001 -0.00001 -0.00001 -0.00001 2.07435 A74 2.13995 -0.00002 0.00005 -0.00011 -0.00006 2.13989 A75 2.06188 0.00002 -0.00003 0.00009 0.00005 2.06194 A76 2.09851 -0.00001 0.00006 -0.00015 -0.00009 2.09842 A77 2.12279 -0.00000 -0.00003 0.00007 0.00004 2.12283 A78 2.07914 -0.00000 0.00001 -0.00003 -0.00002 2.07911 A79 2.12302 -0.00000 -0.00002 0.00008 0.00006 2.12308 A80 2.08103 0.00001 0.00001 -0.00005 -0.00003 2.08099 A81 2.07843 0.00001 0.00000 0.00003 0.00003 2.07846 A82 2.05344 -0.00004 0.00003 -0.00009 -0.00007 2.05337 A83 2.15131 0.00003 -0.00003 0.00006 0.00003 2.15135 A84 3.14313 -0.00021 0.00166 -0.00984 -0.00818 3.13496 A85 3.14379 -0.00007 0.00039 -0.00325 -0.00287 3.14092 D1 0.00106 -0.00005 0.00084 -0.00221 -0.00137 -0.00030 D2 3.11310 -0.00002 -0.00061 0.00038 -0.00023 3.11288 D3 0.00587 0.00006 -0.00063 0.00210 0.00147 0.00734 D4 -3.11435 0.00002 -0.00030 0.00105 0.00075 -3.11360 D5 1.24907 0.00003 0.00169 0.00003 0.00172 1.25079 D6 -0.85990 0.00002 0.00106 0.00029 0.00135 -0.85856 D7 -2.95785 0.00002 0.00120 0.00032 0.00153 -2.95632 D8 0.00181 -0.00000 -0.00019 -0.00011 -0.00030 0.00151 D9 3.11431 0.00001 0.00033 0.00072 0.00106 3.11537 D10 -0.00276 0.00000 0.00008 0.00020 0.00027 -0.00249 D11 -3.13575 -0.00000 0.00008 -0.00053 -0.00045 -3.13620 D12 -3.11194 -0.00001 -0.00052 -0.00074 -0.00126 -3.11320 D13 0.03826 -0.00002 -0.00051 -0.00146 -0.00198 0.03628 D14 -1.57268 0.00001 0.00026 0.00044 0.00070 -1.57198 D15 2.56775 0.00001 0.00037 0.00069 0.00107 2.56882 D16 0.52707 0.00000 0.00041 0.00058 0.00099 0.52807 D17 1.53327 0.00002 0.00091 0.00146 0.00237 1.53564 D18 -0.60948 0.00002 0.00103 0.00171 0.00274 -0.60674 D19 -2.65016 0.00002 0.00106 0.00160 0.00266 -2.64749 D20 -0.00035 -0.00000 0.00025 -0.00001 0.00025 -0.00010 D21 3.13421 -0.00000 0.00004 0.00001 0.00004 3.13425 D22 -0.00124 0.00000 -0.00021 0.00012 -0.00009 -0.00133 D23 -3.13567 0.00000 0.00001 0.00011 0.00012 -3.13555 D24 0.00235 -0.00000 0.00007 -0.00018 -0.00011 0.00224 D25 3.13496 0.00000 0.00007 0.00057 0.00064 3.13560 D26 -0.00769 0.00003 -0.00082 0.00169 0.00087 -0.00682 D27 -3.11932 0.00000 0.00066 -0.00096 -0.00031 -3.11963 D28 0.01252 0.00001 0.00032 -0.00001 0.00031 0.01283 D29 -3.14143 -0.00001 0.00034 -0.00066 -0.00031 3.14144 D30 0.91326 0.00000 0.00027 0.00163 0.00189 0.91515 D31 3.02978 -0.00002 0.00122 0.00091 0.00212 3.03191 D32 -1.13514 0.00001 0.00085 0.00126 0.00211 -1.13302 D33 3.04112 0.00002 -0.00001 0.00162 0.00161 3.04273 D34 -1.12554 0.00000 0.00095 0.00090 0.00185 -1.12369 D35 0.99273 0.00002 0.00058 0.00126 0.00183 0.99456 D36 -1.15101 -0.00000 0.00009 0.00135 0.00144 -1.14957 D37 0.96551 -0.00002 0.00104 0.00063 0.00167 0.96718 D38 3.08378 -0.00000 0.00067 0.00099 0.00166 3.08544 D39 -1.05089 -0.00001 0.00088 0.00011 0.00099 -1.04989 D40 1.07885 0.00003 0.00154 -0.00044 0.00110 1.07995 D41 -3.13920 0.00001 0.00144 -0.00013 0.00131 -3.13790 D42 3.12090 -0.00002 0.00027 0.00039 0.00066 3.12155 D43 -1.03255 0.00002 0.00092 -0.00015 0.00076 -1.03179 D44 1.03258 0.00001 0.00082 0.00015 0.00097 1.03355 D45 1.01114 -0.00002 0.00065 0.00007 0.00072 1.01186 D46 3.14088 0.00001 0.00130 -0.00048 0.00083 -3.14148 D47 -1.07717 -0.00000 0.00121 -0.00017 0.00103 -1.07614 D48 -0.01283 -0.00001 0.00227 -0.00066 0.00162 -0.01121 D49 -3.13696 -0.00002 0.00259 -0.00114 0.00145 -3.13551 D50 2.06522 -0.00000 0.00202 -0.00039 0.00162 2.06685 D51 -1.05891 -0.00001 0.00234 -0.00088 0.00146 -1.05745 D52 -2.10897 0.00003 0.00185 -0.00008 0.00177 -2.10720 D53 1.05008 0.00002 0.00218 -0.00057 0.00161 1.05169 D54 1.00088 -0.00000 0.00054 -0.00065 -0.00011 1.00078 D55 3.09561 -0.00001 0.00053 -0.00072 -0.00019 3.09541 D56 -1.09597 -0.00001 0.00054 -0.00050 0.00004 -1.09593 D57 -1.14360 0.00001 -0.00072 0.00036 -0.00036 -1.14396 D58 0.95112 0.00001 -0.00074 0.00029 -0.00044 0.95068 D59 3.04273 0.00001 -0.00073 0.00052 -0.00021 3.04252 D60 3.07730 0.00000 -0.00009 -0.00034 -0.00044 3.07687 D61 -1.11116 -0.00000 -0.00011 -0.00041 -0.00052 -1.11168 D62 0.98045 -0.00000 -0.00010 -0.00019 -0.00029 0.98016 D63 2.38993 -0.00000 -0.00096 -0.00317 -0.00413 2.38580 D64 -0.78423 0.00003 -0.00257 -0.00030 -0.00287 -0.78710 D65 -1.74056 -0.00004 -0.00024 -0.00397 -0.00422 -1.74478 D66 1.36846 -0.00001 -0.00185 -0.00110 -0.00295 1.36550 D67 0.32946 -0.00003 -0.00083 -0.00341 -0.00424 0.32523 D68 -2.84470 0.00001 -0.00243 -0.00054 -0.00297 -2.84768 D69 -0.01146 -0.00005 0.00032 -0.00165 -0.00133 -0.01278 D70 -3.13969 -0.00003 0.00030 -0.00095 -0.00065 -3.14034 D71 3.10668 -0.00001 -0.00004 -0.00050 -0.00053 3.10614 D72 -0.02155 0.00001 -0.00006 0.00020 0.00014 -0.02141 D73 2.84363 0.00002 0.00003 0.00099 0.00102 2.84465 D74 -0.30032 0.00001 0.00002 0.00093 0.00095 -0.29937 D75 -0.31199 -0.00000 0.00005 0.00026 0.00031 -0.31168 D76 2.82725 -0.00000 0.00004 0.00020 0.00024 2.82749 D77 3.12833 -0.00000 0.00005 -0.00014 -0.00009 3.12824 D78 -0.03155 0.00000 0.00004 -0.00014 -0.00010 -0.03165 D79 -0.01093 -0.00000 0.00005 -0.00008 -0.00002 -0.01095 D80 3.11237 0.00000 0.00005 -0.00008 -0.00003 3.11234 D81 -3.13148 0.00000 -0.00004 0.00012 0.00008 -3.13140 D82 0.00289 -0.00000 -0.00008 0.00017 0.00009 0.00298 D83 0.00781 -0.00000 -0.00005 0.00006 0.00001 0.00782 D84 -3.14100 -0.00000 -0.00008 0.00010 0.00002 -3.14098 D85 0.00654 -0.00000 -0.00002 -0.00002 -0.00003 0.00651 D86 3.13891 0.00000 -0.00002 0.00008 0.00006 3.13897 D87 -3.11696 -0.00000 -0.00001 -0.00002 -0.00003 -3.11699 D88 0.01541 -0.00000 -0.00001 0.00008 0.00007 0.01548 D89 3.13934 0.00001 -0.00003 0.00028 0.00025 3.13959 D90 0.00107 0.00000 -0.00003 0.00012 0.00010 0.00117 D91 0.00693 0.00000 -0.00003 0.00019 0.00016 0.00709 D92 -3.13133 -0.00000 -0.00002 0.00003 0.00001 -3.13133 D93 3.14078 -0.00001 0.00004 -0.00030 -0.00026 3.14052 D94 0.00213 -0.00000 0.00004 -0.00023 -0.00019 0.00194 D95 -0.00414 -0.00000 0.00003 -0.00014 -0.00011 -0.00425 D96 3.14039 0.00000 0.00003 -0.00007 -0.00003 3.14035 D97 -0.00037 0.00000 0.00001 0.00005 0.00005 -0.00031 D98 -3.13470 0.00000 0.00004 0.00000 0.00004 -3.13465 D99 3.13828 -0.00000 0.00001 -0.00003 -0.00002 3.13826 D100 0.00395 -0.00000 0.00004 -0.00007 -0.00003 0.00392 D101 -3.12548 -0.00000 0.00007 -0.00027 -0.00020 -3.12568 D102 0.01430 -0.00000 0.00020 -0.00043 -0.00023 0.01408 D103 -0.00045 0.00001 -0.00024 0.00020 -0.00004 -0.00049 D104 3.13934 0.00001 -0.00010 0.00003 -0.00007 3.13926 D105 -0.01360 0.00001 0.00023 0.00018 0.00041 -0.01320 D106 3.12524 -0.00000 -0.00007 0.00016 0.00009 3.12533 D107 -3.13833 0.00000 0.00054 -0.00029 0.00025 -3.13808 D108 0.00051 -0.00001 0.00024 -0.00031 -0.00007 0.00044 D109 3.14158 -0.00000 0.00008 -0.00006 0.00002 -3.14159 D110 0.00013 0.00000 0.00008 0.00010 0.00017 0.00030 D111 0.00180 -0.00000 -0.00005 0.00010 0.00005 0.00185 D112 -3.13965 0.00000 -0.00006 0.00026 0.00020 -3.13945 D113 -3.14128 -0.00000 0.00009 -0.00012 -0.00003 -3.14131 D114 -0.00020 0.00000 -0.00002 0.00008 0.00006 -0.00014 D115 0.00017 -0.00001 0.00009 -0.00028 -0.00018 -0.00002 D116 3.14125 -0.00000 -0.00001 -0.00008 -0.00009 3.14115 D117 -0.00012 0.00000 -0.00009 0.00016 0.00007 -0.00005 D118 -3.14107 0.00000 -0.00018 0.00023 0.00005 -3.14102 D119 -3.14119 -0.00000 0.00001 -0.00003 -0.00002 -3.14121 D120 0.00105 -0.00000 -0.00007 0.00003 -0.00004 0.00100 D121 3.13865 -0.00001 -0.00037 0.00011 -0.00026 3.13839 D122 -0.00022 0.00001 -0.00008 0.00013 0.00005 -0.00017 D123 -0.00357 -0.00001 -0.00029 0.00005 -0.00024 -0.00381 D124 3.14074 0.00001 0.00000 0.00007 0.00007 3.14081 Item Value Threshold Converged? Maximum Force 0.000208 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.018266 0.000006 NO RMS Displacement 0.003900 0.000004 NO Predicted change in Energy=-1.848872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976501 7.923620 6.669191 2 9 0 -1.998208 10.817481 2.823760 3 9 0 2.355442 9.389303 -0.065144 4 8 0 1.086566 8.422447 4.458394 5 7 0 1.127318 11.192410 5.091998 6 7 0 2.131665 10.915964 5.954387 7 7 0 2.719735 12.601152 4.573459 8 7 0 -0.489504 7.382341 6.490225 9 7 0 3.761935 4.256862 12.001867 10 6 0 3.058887 11.783793 5.604017 11 6 0 1.499885 12.196341 4.279327 12 6 0 -0.102410 10.428256 5.111586 13 6 0 -0.055281 9.192168 4.174632 14 6 0 -1.348476 8.336208 4.371200 15 6 0 -1.362116 7.113559 3.442956 16 6 0 -1.474392 7.877702 5.801102 17 6 0 -2.193008 7.227862 8.031793 18 6 0 -0.872931 7.014032 7.765409 19 6 0 2.983709 4.723336 11.283713 20 6 0 0.122272 6.432599 8.683631 21 6 0 -0.114361 6.373746 10.061038 22 6 0 0.817457 5.812298 10.915900 23 6 0 2.013664 5.304078 10.400991 24 6 0 2.265194 5.365500 9.028045 25 6 0 1.324395 5.926105 8.180936 26 6 0 0.064105 9.652039 2.725084 27 6 0 1.172617 9.301683 1.958709 28 6 0 1.273455 9.743405 0.651212 29 6 0 0.307294 10.533001 0.054708 30 6 0 -0.803747 10.890207 0.808113 31 6 0 -0.901783 10.447499 2.113676 32 1 0 4.011271 11.834554 6.112747 33 1 0 0.858433 12.596319 3.507394 34 1 0 0.930225 7.990047 5.319781 35 1 0 -2.207102 8.969113 4.137584 36 1 0 -2.743603 7.001018 8.931858 37 1 0 -1.027802 6.785143 10.475082 38 1 0 0.627828 5.772624 11.982126 39 1 0 3.193519 4.972119 8.630526 40 1 0 1.514493 5.968897 7.115770 41 1 0 1.950574 8.687036 2.390145 42 1 0 0.425681 10.857518 -0.971822 43 1 0 -1.594727 11.506229 0.397541 44 1 0 -0.927981 11.083181 4.833375 45 1 0 -0.244924 10.104704 6.142028 46 1 0 -0.475808 6.500823 3.615301 47 1 0 -2.249327 6.504518 3.628288 48 1 0 -1.372984 7.422168 2.396325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911093 0.000000 3 F 8.713731 5.416615 0.000000 4 O 4.652415 4.233680 4.796588 0.000000 5 N 5.478490 3.879998 5.599607 2.841797 0.000000 6 N 5.963088 5.183278 6.214139 3.089959 1.352350 7 N 7.662800 5.338718 5.653789 4.487990 2.188431 8 N 2.551503 5.245888 7.422565 2.773834 4.368727 9 N 9.342862 12.667226 13.188364 9.022953 10.138507 10 C 7.243027 5.851307 6.194175 4.062161 2.083953 11 C 6.633674 4.031945 5.242696 3.800680 1.344291 12 C 4.118220 2.996613 5.824001 2.421486 1.447945 13 C 4.045438 2.870795 4.881203 1.405990 2.498213 14 C 2.846306 2.995570 5.874450 2.438129 3.847986 15 C 3.697436 3.808813 5.595178 2.956408 5.055061 16 C 1.735518 4.216783 7.166966 2.942468 4.273057 17 C 1.718902 6.328264 9.535230 4.995180 5.948496 18 C 2.540483 6.336590 8.796696 4.093850 5.348548 19 C 8.189000 11.555471 12.286681 7.991717 9.145077 20 C 3.985412 7.619824 9.501064 4.768856 6.046962 21 C 4.700913 8.699072 10.850487 6.085147 7.032258 22 C 6.073412 9.922830 11.650909 6.970271 7.934699 23 C 6.759443 10.193486 11.240367 6.774820 7.977685 24 C 6.291545 9.294829 9.944105 5.622792 7.123209 25 C 4.977263 7.979009 9.003034 4.488385 6.108547 26 C 5.271499 2.370891 3.620032 2.358323 3.017523 27 C 6.426732 3.619404 2.345790 2.651205 3.659836 28 C 7.588796 4.071533 1.345084 4.034166 4.673494 29 C 7.832213 3.614404 2.348897 4.945114 5.146022 30 C 6.919085 2.344111 3.604964 4.794547 4.708716 31 C 5.605991 1.357664 4.059132 3.681314 3.680020 32 H 8.027079 6.925728 6.847434 4.788867 3.125934 33 H 6.821862 3.433951 5.028819 4.286917 2.134064 34 H 4.133743 4.774958 5.743394 0.976421 3.216498 35 H 2.845007 2.277331 6.217418 3.354104 4.119746 36 H 2.454607 7.240847 10.613680 6.058261 6.877231 37 H 4.424744 8.703112 11.372086 6.584212 7.283277 38 H 6.770912 10.780646 12.696525 7.989903 8.780515 39 H 7.115289 9.738625 9.789207 5.809535 7.448650 40 H 4.918272 7.366762 7.998243 3.642070 5.615215 41 H 6.570321 4.507738 2.585641 2.257028 3.775535 42 H 8.863841 4.503696 2.588763 5.987786 6.113457 43 H 7.353773 2.554155 4.505472 5.761039 5.435617 44 H 4.189210 2.292277 6.135599 3.358350 2.074384 45 H 3.535045 3.820073 6.767768 2.727174 2.041743 46 H 4.195720 4.645189 5.468543 2.616192 5.173165 47 H 3.433617 4.394540 6.570184 3.936460 5.959909 48 H 4.591309 3.478758 4.881558 3.361856 5.266202 6 7 8 9 10 6 N 0.000000 7 N 2.256690 0.000000 8 N 4.432171 6.419439 0.000000 9 N 9.141850 11.220276 7.630305 0.000000 10 C 1.317433 1.358363 5.722694 9.903608 0.000000 11 C 2.200985 1.318491 5.658651 11.304416 2.086980 12 C 2.437061 3.602161 3.365722 10.024732 3.474733 13 C 3.304804 4.413723 2.970858 10.009695 4.296243 14 C 4.612267 5.897542 2.477491 10.049102 5.729794 15 C 5.742131 6.932043 3.181123 10.376491 6.784287 16 C 4.717857 6.434966 1.300106 8.887017 5.987237 17 C 6.051488 8.060233 2.302655 7.749172 7.364307 18 C 5.247139 7.369647 1.381579 6.857955 6.548391 19 C 8.214398 10.351675 6.489302 1.157143 9.061714 20 C 5.620231 7.854386 2.467248 5.384391 6.836886 21 C 6.522343 8.770758 3.729437 4.824280 7.694358 22 C 7.238173 9.483341 4.874400 3.502664 8.300534 23 C 7.160968 9.365145 5.087152 2.591509 8.129585 24 C 6.346089 8.509089 4.254003 3.508979 7.317678 25 C 5.523395 7.714733 2.875649 4.829854 6.630346 26 C 4.037413 4.377914 4.431061 11.350797 4.669192 27 C 4.414875 4.485197 5.194339 11.533422 4.796578 28 C 5.498643 5.063839 6.540391 12.850372 5.646346 29 C 6.187180 5.524150 7.209537 13.930508 6.319064 30 C 5.924647 5.433239 6.685078 13.789375 6.222470 31 C 4.916536 4.878950 5.359043 12.563860 5.445647 32 H 2.098048 2.150615 6.342055 9.600277 1.080934 33 H 3.229936 2.144985 6.156280 12.252875 3.146113 34 H 3.226015 5.002162 1.937750 8.161221 4.359416 35 H 5.090766 6.136401 3.317063 10.939911 6.148454 36 H 6.925342 8.955735 3.344837 7.699180 8.223038 37 H 6.890761 9.093907 4.065156 5.627154 8.087942 38 H 8.065303 10.290443 5.831004 3.481458 9.095300 39 H 6.604433 8.653693 4.894356 3.492940 7.454984 40 H 5.118904 7.204357 2.530837 5.644112 6.203513 41 H 4.207700 4.547392 4.946400 10.737443 4.598613 42 H 7.133454 6.249247 8.282304 14.933715 7.143768 43 H 6.716617 6.103419 7.439675 14.693792 6.988602 44 H 3.262830 3.959498 4.078435 10.953594 4.120663 45 H 2.518238 4.181131 2.755417 9.197276 3.744858 46 H 5.635930 6.952954 3.007067 9.660658 6.660243 47 H 6.638123 7.921734 3.472497 10.550074 7.742828 48 H 6.094996 6.950693 4.188334 11.342531 6.996753 11 12 13 14 15 11 C 0.000000 12 C 2.527079 0.000000 13 C 3.384458 1.551779 0.000000 14 C 4.798149 2.545097 1.563222 0.000000 15 C 5.892812 3.918979 2.561988 1.535152 0.000000 16 C 5.460107 2.977095 2.527272 1.506885 2.481405 17 C 7.239078 4.810481 4.827636 3.916836 4.664855 18 C 6.681268 4.392426 4.278611 3.673547 4.351184 19 C 10.349345 8.953513 8.930003 8.922080 9.277760 20 C 7.383525 5.364258 5.289407 4.938005 5.489243 21 C 8.362809 6.398146 6.526620 6.143985 6.775192 22 C 9.233949 7.472837 7.591435 7.341286 7.892320 23 C 9.232660 7.662426 7.626619 7.540303 7.942566 24 C 8.354424 6.824639 6.601788 6.600752 6.885224 25 C 7.387097 5.632588 5.349873 5.240890 5.574571 26 C 3.309170 2.515080 1.525425 2.537025 2.998888 27 C 3.724435 3.582666 2.535752 3.620520 3.662751 28 C 4.385359 4.717728 3.805770 4.763721 4.653618 29 C 4.694292 5.074528 4.347765 5.118552 5.095069 30 C 4.366009 4.384649 3.844085 4.417605 4.638669 31 C 3.676480 3.102713 2.557334 3.123059 3.618569 32 H 3.130395 4.461207 5.222579 6.633122 7.634714 33 H 1.080428 2.863067 3.587245 4.874952 5.915712 34 H 4.370350 2.656039 1.930721 2.492411 3.089584 35 H 4.916995 2.739982 2.163668 1.091963 2.153971 36 H 8.163615 5.772030 5.887224 4.952647 5.661202 37 H 8.605675 6.549481 6.814340 6.306029 7.047724 38 H 10.067658 8.331416 8.550842 8.270668 8.869916 39 H 8.601785 7.281176 6.943955 7.077335 7.228448 40 H 6.843002 5.149467 4.637236 4.618811 4.803613 41 H 4.010904 3.827902 2.731851 3.864116 3.815516 42 H 5.524574 6.121355 5.430534 6.168672 6.058358 43 H 5.012099 5.060755 4.689475 5.089168 5.350159 44 H 2.727752 1.089906 2.184371 2.817141 4.228431 45 H 3.299842 1.089407 2.177001 2.735186 4.180916 46 H 6.064917 4.219363 2.780833 2.168310 1.091187 47 H 6.846699 4.712233 3.512235 2.172219 1.091981 48 H 5.881479 4.245417 2.834011 2.176281 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.432012 0.000000 18 C 2.228493 1.363557 0.000000 19 C 7.738456 6.606514 5.700826 0.000000 20 C 3.598143 2.533349 1.473644 4.227271 0.000000 21 C 4.717904 3.027891 2.501061 3.717098 1.398823 22 C 5.973242 4.402816 3.771892 2.452299 2.418900 23 C 6.320525 5.197127 4.266458 1.434380 2.792892 24 C 5.541553 4.933201 3.762942 2.452892 2.418561 25 C 4.159993 3.753523 2.486863 3.718495 1.397976 26 C 3.870030 6.255586 5.765587 10.298851 6.772921 27 C 4.878356 7.246414 6.567753 10.545000 7.386437 28 C 6.128040 8.533305 7.916328 11.881756 8.763927 29 C 6.576173 8.989401 8.557510 12.923078 9.555409 30 C 5.869829 8.217321 7.964514 12.732373 9.096789 31 C 4.530877 6.859842 6.612988 11.487065 7.767395 32 H 6.770989 7.962250 7.058622 8.852355 7.135466 33 H 5.741822 7.655182 7.231199 11.268176 8.082501 34 H 2.454887 4.206010 3.191406 7.103287 3.793933 35 H 2.120221 4.265796 4.331682 9.799913 5.703195 36 H 3.490143 1.079226 2.204583 6.597056 2.932227 37 H 4.820706 2.742875 2.723729 4.582265 2.157835 38 H 6.859719 5.067541 4.644790 2.671883 3.401650 39 H 6.183643 5.870394 4.631830 2.673072 3.401232 40 H 3.782237 4.021151 2.685913 4.591488 2.147437 41 H 4.901025 7.150291 6.297983 9.791519 6.930595 42 H 7.639508 10.054701 9.633170 13.941658 10.625429 43 H 6.509928 8.771782 8.659462 13.619047 9.866564 44 H 3.392662 5.166590 5.015758 9.866904 6.128248 45 H 2.566586 3.955056 3.547113 8.112960 4.480953 46 H 2.769601 4.794034 4.200534 8.598387 5.103952 47 H 2.684638 4.462875 4.389743 9.442606 5.584456 48 H 3.436612 5.698131 5.407744 10.259149 6.537986 21 22 23 24 25 21 C 0.000000 22 C 1.383581 0.000000 23 C 2.405877 1.397974 0.000000 24 C 2.783148 2.420655 1.397147 0.000000 25 C 2.409395 2.783876 2.406378 1.384549 0.000000 26 C 8.037118 9.077478 9.034660 7.933885 6.725863 27 C 8.710732 9.619419 9.378717 8.164727 7.080513 28 C 10.090860 11.001152 10.738422 9.503732 8.442222 29 C 10.844530 11.853724 11.717461 10.538368 9.396465 30 C 10.319414 11.427197 11.452770 10.368610 9.139465 31 C 8.965269 10.095544 10.180088 9.146855 7.887364 32 H 7.901282 8.338962 8.063906 7.307285 6.812230 33 H 9.089389 10.045426 10.101139 9.205504 8.157872 34 H 5.116943 6.005985 5.848672 4.735147 3.549850 35 H 6.797264 8.065916 8.395094 7.543478 6.170904 36 H 2.929408 4.246248 5.260185 5.269935 4.274099 37 H 1.084000 2.132072 3.383720 3.866928 3.396157 38 H 2.145408 1.083685 2.154081 3.401958 3.867533 39 H 3.866909 3.402132 2.153323 1.083769 2.146123 40 H 3.389936 3.866700 3.388780 2.141129 1.082842 41 H 8.273927 9.068439 8.696093 7.429220 6.445782 42 H 11.921403 12.919971 12.755518 11.556098 10.435492 43 H 11.041604 12.201448 12.310814 11.273558 10.012006 44 H 7.083023 8.235646 8.546909 7.777114 6.547884 45 H 5.412553 6.507169 6.803381 6.090143 4.907198 46 H 6.457114 7.446163 7.326340 6.172507 4.941260 47 H 6.779045 7.936852 8.092197 7.129911 5.816584 48 H 7.837803 8.942755 8.945969 7.838746 6.555592 26 27 28 29 30 26 C 0.000000 27 C 1.392436 0.000000 28 C 2.402461 1.383775 0.000000 29 C 2.822435 2.426962 1.383020 0.000000 30 C 2.441517 2.784474 2.377928 1.389110 0.000000 31 C 1.392665 2.374878 2.714076 2.389252 1.382063 32 H 5.640900 5.632888 6.457313 7.218955 7.226018 33 H 3.148294 3.654007 4.058218 4.059812 3.599970 34 H 3.200755 3.616068 4.998760 5.880106 5.636731 35 H 2.760421 4.034922 4.986842 5.043590 4.092113 36 H 7.309936 8.321937 9.603464 10.029290 9.213255 37 H 8.335095 9.148957 10.514538 11.154062 10.504858 38 H 10.052884 10.640486 12.023874 12.846292 12.373263 39 H 8.158991 8.206236 9.493222 10.620657 10.592075 40 H 5.911623 6.149766 7.489694 8.493937 8.329470 41 H 2.145270 1.081270 2.144363 3.400326 3.865627 42 H 3.905256 3.400962 2.143410 1.083093 2.163499 43 H 3.406933 3.867228 3.376146 2.163883 1.083374 44 H 2.734463 3.981199 4.912413 4.966312 4.031799 45 H 3.460623 4.489368 5.708333 6.127303 5.420327 46 H 3.318758 3.647796 4.728645 5.435947 5.220588 47 H 4.009318 4.724545 5.635899 5.961162 5.410856 48 H 2.673132 3.194396 3.929020 4.240729 3.856649 31 32 33 34 35 31 C 0.000000 32 H 6.484951 0.000000 33 H 3.107771 4.160353 0.000000 34 H 4.435586 4.990177 4.950519 0.000000 35 H 2.825895 7.126021 4.790748 3.492704 0.000000 36 H 7.858634 8.771475 8.585270 5.246169 5.210210 37 H 9.129174 8.361745 9.266948 5.644714 6.806199 38 H 11.026354 9.090891 10.882880 7.028176 8.932593 39 H 9.445666 7.355334 9.477739 5.019106 8.082648 40 H 7.135629 6.453362 7.574531 2.766224 5.632154 41 H 3.363273 5.292552 4.209931 3.179572 4.518781 42 H 3.383870 8.000135 4.824322 6.932619 6.050095 43 H 2.132182 8.012401 4.108220 6.554949 4.560688 44 H 2.793123 5.157283 2.690556 3.641016 2.567013 45 H 4.095924 4.594391 3.790361 2.555159 3.026137 46 H 4.244123 7.404039 6.240747 2.664577 3.059839 47 H 4.433624 8.589348 6.839798 3.895830 2.517022 48 H 3.074825 7.891207 5.743304 3.764818 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.317782 0.000000 38 H 4.709526 2.457131 0.000000 39 H 6.281452 4.950656 4.296138 0.000000 40 H 4.742871 4.291212 4.950366 2.471271 0.000000 41 H 8.226297 8.823499 10.111853 7.368031 5.469002 42 H 11.090528 12.236357 13.917679 11.597583 9.512795 43 H 9.718610 11.143019 13.115509 11.550061 9.244668 44 H 6.062845 7.093091 9.040310 8.291574 6.109902 45 H 4.864094 5.514321 7.323617 6.660251 4.598763 46 H 5.801626 6.887825 8.470659 6.399483 4.061715 47 H 5.349642 6.960565 8.865682 7.549517 5.159047 48 H 6.690976 8.111182 9.930349 8.106846 5.720374 41 42 43 44 45 41 H 0.000000 42 H 4.282418 0.000000 43 H 4.948482 2.525476 0.000000 44 H 4.471796 5.965201 4.505567 0.000000 45 H 4.572376 7.184935 6.065094 1.771033 0.000000 46 H 3.488247 6.390240 6.054753 4.762999 4.407450 47 H 4.892398 6.874975 5.990270 4.915520 4.826786 48 H 3.556117 5.136266 4.552346 4.420436 4.743291 46 47 48 46 H 0.000000 47 H 1.773570 0.000000 48 H 1.771921 1.768557 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303769 0.0724150 0.0654253 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.3953421191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.005584 0.000696 0.000362 Rot= 1.000000 0.000005 -0.000042 0.000141 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3604 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2408 2205. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77364947 A.U. after 8 cycles NFock= 8 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 -0.000034880 -0.000021423 0.000016236 2 9 -0.000002776 -0.000025941 -0.000021096 3 9 0.000023021 -0.000008350 -0.000005526 4 8 0.000005272 -0.000064611 0.000151913 5 7 0.000165021 0.000044805 0.000030456 6 7 -0.000010743 -0.000086962 0.000037639 7 7 0.000024259 0.000068569 -0.000074714 8 7 0.000113748 0.000004287 -0.000051552 9 7 0.000169036 -0.000140610 -0.000134552 10 6 -0.000128857 -0.000020269 -0.000008096 11 6 0.000045051 0.000051656 -0.000013170 12 6 -0.000055164 0.000024566 0.000043655 13 6 0.000009515 0.000012263 -0.000006404 14 6 -0.000102665 -0.000023445 -0.000028732 15 6 0.000035850 -0.000002305 -0.000011652 16 6 -0.000001396 0.000062511 0.000028437 17 6 -0.000004336 0.000044036 -0.000000794 18 6 -0.000025047 -0.000000406 -0.000060012 19 6 -0.000338114 0.000268915 0.000308816 20 6 -0.000023329 0.000001179 -0.000010395 21 6 -0.000010280 0.000012428 0.000055133 22 6 -0.000027054 -0.000010424 0.000113599 23 6 0.000161803 -0.000115602 -0.000229389 24 6 0.000011981 -0.000005907 -0.000042689 25 6 0.000069474 -0.000014344 -0.000040099 26 6 -0.000021425 0.000042543 0.000003742 27 6 -0.000018086 0.000009347 -0.000016710 28 6 0.000017098 -0.000006730 -0.000000660 29 6 -0.000048334 0.000015641 0.000033697 30 6 -0.000004417 0.000015684 -0.000023852 31 6 0.000000776 -0.000044894 -0.000014730 32 1 -0.000012185 -0.000008152 -0.000002832 33 1 0.000007183 -0.000002290 0.000027685 34 1 0.000011679 -0.000009358 -0.000042927 35 1 -0.000005470 -0.000035518 0.000013313 36 1 -0.000006959 0.000003965 0.000001461 37 1 0.000015816 -0.000015205 0.000006550 38 1 -0.000017667 0.000003846 -0.000004175 39 1 -0.000003645 -0.000001088 -0.000020712 40 1 -0.000001210 -0.000002141 0.000008650 41 1 0.000003155 -0.000006661 -0.000010198 42 1 -0.000000770 0.000003964 -0.000008668 43 1 0.000010357 -0.000000041 -0.000003855 44 1 0.000025379 -0.000038715 0.000039874 45 1 -0.000017221 0.000001570 -0.000025955 46 1 -0.000010307 -0.000013273 -0.000002489 47 1 0.000012700 0.000022166 -0.000002425 48 1 -0.000005838 0.000010722 -0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338114 RMS 0.000066564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508333 RMS 0.000046083 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= 9.13D-07 DEPred=-1.85D-06 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.61D-02 DXMaxT set to 1.71D-01 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00296 0.00336 0.00766 0.00920 Eigenvalues --- 0.01092 0.01115 0.01287 0.01561 0.01568 Eigenvalues --- 0.01725 0.01780 0.01811 0.01995 0.02118 Eigenvalues --- 0.02127 0.02177 0.02183 0.02205 0.02213 Eigenvalues --- 0.02213 0.02225 0.02237 0.02240 0.02244 Eigenvalues --- 0.02257 0.02262 0.02271 0.02274 0.02286 Eigenvalues --- 0.02299 0.02304 0.02384 0.02475 0.02534 Eigenvalues --- 0.02579 0.03216 0.04405 0.04531 0.05063 Eigenvalues --- 0.05402 0.05423 0.05572 0.05611 0.05872 Eigenvalues --- 0.06791 0.07441 0.07970 0.09563 0.12740 Eigenvalues --- 0.15581 0.15932 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16022 0.16080 0.16294 0.17926 Eigenvalues --- 0.18653 0.19176 0.20806 0.21963 0.22035 Eigenvalues --- 0.22332 0.22822 0.23022 0.23437 0.23629 Eigenvalues --- 0.23803 0.24323 0.24548 0.24873 0.24992 Eigenvalues --- 0.24999 0.25019 0.25142 0.25230 0.25806 Eigenvalues --- 0.26380 0.27784 0.28977 0.29478 0.30274 Eigenvalues --- 0.30658 0.31849 0.32991 0.34558 0.34652 Eigenvalues --- 0.34713 0.34741 0.35014 0.35033 0.35343 Eigenvalues --- 0.35469 0.35523 0.35535 0.35579 0.35622 Eigenvalues --- 0.35654 0.35831 0.35935 0.36062 0.36130 Eigenvalues --- 0.38224 0.39845 0.40488 0.42172 0.42790 Eigenvalues --- 0.43202 0.43444 0.43865 0.46079 0.46919 Eigenvalues --- 0.47017 0.47089 0.47228 0.47358 0.47515 Eigenvalues --- 0.48215 0.48554 0.48877 0.50500 0.52316 Eigenvalues --- 0.52513 0.53296 0.54123 0.55871 0.60043 Eigenvalues --- 0.64002 0.65085 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.54396048D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57267 0.72930 -0.07095 -0.14477 -0.02854 RFO-DIIS coefs: -0.01002 -0.02775 -0.01995 Iteration 1 RMS(Cart)= 0.00192928 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27965 0.00002 -0.00020 0.00017 -0.00004 3.27961 R2 3.24825 -0.00002 0.00006 -0.00009 -0.00003 3.24822 R3 2.56561 -0.00002 0.00002 -0.00002 -0.00000 2.56561 R4 2.54184 0.00002 0.00005 -0.00004 0.00001 2.54185 R5 2.65694 0.00008 0.00008 -0.00006 0.00002 2.65696 R6 1.84517 -0.00004 0.00013 -0.00014 -0.00001 1.84516 R7 2.55557 -0.00006 -0.00007 0.00002 -0.00005 2.55552 R8 2.54034 0.00006 -0.00002 0.00006 0.00004 2.54038 R9 2.73622 0.00010 -0.00011 0.00021 0.00010 2.73632 R10 2.48959 -0.00002 0.00002 -0.00001 0.00000 2.48959 R11 2.56693 0.00005 -0.00006 0.00008 0.00002 2.56695 R12 2.49159 -0.00005 -0.00006 0.00005 -0.00001 2.49158 R13 2.45684 0.00001 0.00000 0.00004 0.00004 2.45689 R14 2.61081 -0.00001 -0.00009 0.00008 -0.00000 2.61080 R15 2.18668 0.00009 -0.00004 0.00007 0.00002 2.18671 R16 2.04267 -0.00001 -0.00002 0.00001 -0.00001 2.04266 R17 2.04171 -0.00002 0.00003 -0.00006 -0.00003 2.04169 R18 2.93244 0.00006 -0.00024 0.00034 0.00010 2.93253 R19 2.05962 -0.00005 0.00008 -0.00013 -0.00006 2.05957 R20 2.05868 -0.00002 0.00010 -0.00013 -0.00003 2.05865 R21 2.95406 -0.00001 -0.00034 0.00039 0.00005 2.95411 R22 2.88264 0.00006 -0.00015 0.00026 0.00011 2.88274 R23 2.90102 -0.00000 0.00002 -0.00001 0.00001 2.90102 R24 2.84760 -0.00008 -0.00020 0.00016 -0.00004 2.84757 R25 2.06351 -0.00002 0.00011 -0.00016 -0.00005 2.06346 R26 2.06205 -0.00000 0.00001 -0.00001 -0.00000 2.06204 R27 2.06354 -0.00002 0.00007 -0.00010 -0.00004 2.06351 R28 2.06214 0.00000 -0.00005 0.00007 0.00002 2.06215 R29 2.57675 0.00003 0.00003 -0.00001 0.00002 2.57677 R30 2.03944 0.00000 -0.00003 0.00004 0.00001 2.03945 R31 2.78478 0.00002 -0.00001 0.00002 0.00001 2.78479 R32 2.71059 -0.00006 0.00014 -0.00020 -0.00007 2.71052 R33 2.64339 0.00007 -0.00012 0.00020 0.00007 2.64346 R34 2.64179 0.00007 -0.00019 0.00027 0.00008 2.64187 R35 2.61459 -0.00002 0.00008 -0.00012 -0.00004 2.61455 R36 2.04846 -0.00002 0.00002 -0.00004 -0.00002 2.04845 R37 2.64179 0.00005 -0.00017 0.00024 0.00007 2.64186 R38 2.04787 -0.00000 -0.00002 0.00002 0.00001 2.04787 R39 2.64023 0.00006 -0.00009 0.00014 0.00005 2.64028 R40 2.61642 -0.00001 0.00009 -0.00012 -0.00003 2.61639 R41 2.04803 0.00000 -0.00004 0.00005 0.00001 2.04804 R42 2.04627 -0.00001 0.00001 -0.00002 -0.00001 2.04627 R43 2.63132 0.00002 -0.00004 0.00005 0.00000 2.63133 R44 2.63176 0.00000 -0.00002 0.00005 0.00003 2.63179 R45 2.61496 0.00000 -0.00004 0.00006 0.00002 2.61497 R46 2.04330 0.00000 -0.00000 0.00001 0.00000 2.04331 R47 2.61353 0.00002 -0.00006 0.00008 0.00001 2.61354 R48 2.62504 -0.00003 0.00007 -0.00010 -0.00002 2.62501 R49 2.04675 0.00001 -0.00002 0.00003 0.00001 2.04676 R50 2.61172 0.00001 -0.00001 0.00000 -0.00001 2.61171 R51 2.04728 -0.00001 0.00001 -0.00001 -0.00000 2.04728 A1 1.56209 -0.00004 -0.00013 0.00012 -0.00000 1.56209 A2 1.86549 0.00003 0.00036 -0.00038 -0.00002 1.86547 A3 1.90958 0.00005 0.00015 -0.00011 0.00004 1.90963 A4 2.11091 -0.00008 0.00013 -0.00013 0.00001 2.11091 A5 2.26229 0.00003 -0.00027 0.00024 -0.00004 2.26225 A6 1.79102 -0.00008 -0.00029 0.00022 -0.00007 1.79094 A7 1.78800 -0.00008 -0.00020 0.00013 -0.00007 1.78793 A8 1.96120 -0.00007 0.00003 -0.00013 -0.00009 1.96111 A9 2.00691 0.00010 0.00031 -0.00021 0.00009 2.00700 A10 2.12454 -0.00006 -0.00015 0.00008 -0.00008 2.12447 A11 2.15171 -0.00004 -0.00015 0.00014 -0.00002 2.15170 A12 1.92927 0.00001 0.00003 -0.00002 0.00001 1.92928 A13 2.14582 -0.00001 0.00015 -0.00017 -0.00002 2.14580 A14 2.20807 -0.00000 -0.00018 0.00019 0.00001 2.20808 A15 1.96755 0.00002 0.00015 -0.00008 0.00007 1.96762 A16 1.89941 0.00001 -0.00032 0.00045 0.00013 1.89954 A17 1.85526 -0.00000 -0.00005 0.00004 -0.00001 1.85525 A18 1.92574 0.00002 0.00001 0.00010 0.00011 1.92584 A19 1.91613 -0.00003 -0.00004 -0.00015 -0.00018 1.91594 A20 1.89739 -0.00001 0.00025 -0.00038 -0.00012 1.89727 A21 1.91653 -0.00005 -0.00016 0.00001 -0.00015 1.91638 A22 1.92485 -0.00002 0.00019 -0.00035 -0.00016 1.92469 A23 1.86844 0.00005 0.00016 -0.00006 0.00010 1.86854 A24 1.91253 0.00002 -0.00024 0.00029 0.00005 1.91258 A25 1.91346 0.00005 0.00019 0.00001 0.00020 1.91366 A26 1.92763 -0.00005 -0.00014 0.00010 -0.00004 1.92759 A27 1.94702 0.00001 0.00025 -0.00034 -0.00009 1.94694 A28 1.93377 -0.00015 -0.00018 -0.00013 -0.00031 1.93346 A29 1.88201 0.00006 -0.00018 0.00039 0.00021 1.88222 A30 1.90783 0.00010 -0.00035 0.00049 0.00014 1.90798 A31 1.90209 -0.00004 0.00021 -0.00021 -0.00000 1.90209 A32 1.88985 0.00001 0.00026 -0.00020 0.00006 1.88991 A33 1.92251 0.00003 -0.00000 0.00005 0.00005 1.92255 A34 1.92709 -0.00002 0.00007 -0.00012 -0.00005 1.92703 A35 1.93349 -0.00001 -0.00000 0.00000 -0.00000 1.93349 A36 1.89646 -0.00000 -0.00005 0.00004 -0.00001 1.89645 A37 1.89482 0.00000 -0.00006 0.00009 0.00003 1.89484 A38 1.88854 0.00001 0.00004 -0.00005 -0.00001 1.88853 A39 1.98299 0.00007 0.00012 -0.00006 0.00006 1.98304 A40 2.13994 0.00005 0.00019 0.00002 0.00021 2.14015 A41 2.15989 -0.00011 -0.00033 0.00008 -0.00025 2.15964 A42 1.92825 0.00002 0.00015 -0.00017 -0.00003 1.92822 A43 2.11023 -0.00001 -0.00012 0.00010 -0.00002 2.11022 A44 2.24449 -0.00000 -0.00004 0.00009 0.00005 2.24454 A45 1.99017 0.00003 -0.00017 0.00023 0.00006 1.99023 A46 2.08618 -0.00001 0.00008 -0.00011 -0.00003 2.08615 A47 2.20675 -0.00002 0.00010 -0.00013 -0.00003 2.20672 A48 2.11287 -0.00001 0.00002 -0.00004 -0.00002 2.11285 A49 2.09395 -0.00001 0.00009 -0.00012 -0.00003 2.09392 A50 2.07636 0.00002 -0.00011 0.00016 0.00005 2.07642 A51 2.10778 0.00000 0.00008 -0.00010 -0.00002 2.10776 A52 2.09751 0.00001 -0.00011 0.00017 0.00005 2.09756 A53 2.07776 -0.00002 0.00003 -0.00007 -0.00004 2.07772 A54 2.09005 -0.00004 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-0.00008 0.00215 D25 3.13560 -0.00001 0.00013 -0.00023 -0.00010 3.13550 D26 -0.00682 -0.00000 -0.00062 0.00109 0.00048 -0.00634 D27 -3.11963 -0.00001 -0.00001 -0.00025 -0.00026 -3.11989 D28 0.01283 -0.00001 -0.00026 0.00022 -0.00003 0.01280 D29 3.14144 -0.00000 0.00020 -0.00035 -0.00014 3.14130 D30 0.91515 0.00001 -0.00061 -0.00014 -0.00075 0.91440 D31 3.03191 -0.00003 -0.00062 -0.00039 -0.00101 3.03090 D32 -1.13302 -0.00005 -0.00082 -0.00008 -0.00090 -1.13392 D33 3.04273 0.00005 -0.00091 0.00045 -0.00046 3.04227 D34 -1.12369 0.00000 -0.00092 0.00020 -0.00072 -1.12442 D35 0.99456 -0.00001 -0.00113 0.00052 -0.00061 0.99395 D36 -1.14957 0.00003 -0.00062 -0.00005 -0.00066 -1.15024 D37 0.96718 -0.00002 -0.00063 -0.00030 -0.00092 0.96626 D38 3.08544 -0.00003 -0.00083 0.00002 -0.00081 3.08463 D39 -1.04989 -0.00004 -0.00006 -0.00017 -0.00023 -1.05012 D40 1.07995 -0.00001 -0.00045 0.00013 -0.00033 1.07963 D41 -3.13790 -0.00004 -0.00035 0.00004 -0.00031 -3.13820 D42 3.12155 0.00002 0.00017 -0.00014 0.00003 3.12158 D43 -1.03179 0.00005 -0.00023 0.00016 -0.00007 -1.03186 D44 1.03355 0.00002 -0.00012 0.00007 -0.00005 1.03350 D45 1.01186 -0.00002 0.00018 -0.00041 -0.00023 1.01163 D46 -3.14148 0.00001 -0.00022 -0.00011 -0.00033 3.14138 D47 -1.07614 -0.00002 -0.00012 -0.00019 -0.00031 -1.07645 D48 -0.01121 -0.00003 -0.00108 -0.00019 -0.00127 -0.01248 D49 -3.13551 -0.00005 -0.00084 -0.00091 -0.00174 -3.13725 D50 2.06685 -0.00003 -0.00107 -0.00022 -0.00129 2.06556 D51 -1.05745 -0.00005 -0.00083 -0.00093 -0.00176 -1.05921 D52 -2.10720 -0.00000 -0.00133 0.00022 -0.00111 -2.10832 D53 1.05169 -0.00002 -0.00109 -0.00050 -0.00159 1.05010 D54 1.00078 -0.00005 -0.00065 0.00076 0.00011 1.00089 D55 3.09541 -0.00005 -0.00067 0.00077 0.00010 3.09551 D56 -1.09593 -0.00006 -0.00057 0.00062 0.00005 -1.09587 D57 -1.14396 0.00006 -0.00035 0.00082 0.00047 -1.14349 D58 0.95068 0.00006 -0.00037 0.00082 0.00046 0.95114 D59 3.04252 0.00005 -0.00027 0.00068 0.00041 3.04293 D60 3.07687 0.00001 -0.00059 0.00090 0.00032 3.07718 D61 -1.11168 0.00001 -0.00060 0.00090 0.00030 -1.11138 D62 0.98016 -0.00000 -0.00050 0.00076 0.00026 0.98042 D63 2.38580 0.00000 0.00007 -0.00086 -0.00079 2.38501 D64 -0.78710 0.00001 -0.00059 0.00061 0.00001 -0.78709 D65 -1.74478 -0.00001 0.00003 -0.00104 -0.00101 -1.74579 D66 1.36550 -0.00000 -0.00063 0.00042 -0.00021 1.36529 D67 0.32523 0.00000 0.00024 -0.00113 -0.00089 0.32433 D68 -2.84768 0.00001 -0.00043 0.00033 -0.00010 -2.84777 D69 -0.01278 0.00002 0.00100 -0.00142 -0.00042 -0.01321 D70 -3.14034 0.00001 0.00050 -0.00080 -0.00030 -3.14064 D71 3.10614 0.00000 0.00030 -0.00039 -0.00009 3.10605 D72 -0.02141 -0.00000 -0.00019 0.00022 0.00003 -0.02138 D73 2.84465 -0.00000 -0.00028 0.00065 0.00037 2.84502 D74 -0.29937 0.00000 -0.00024 0.00063 0.00039 -0.29898 D75 -0.31168 0.00001 0.00024 0.00001 0.00025 -0.31144 D76 2.82749 0.00001 0.00028 -0.00001 0.00027 2.82775 D77 3.12824 0.00000 0.00005 -0.00004 0.00001 3.12825 D78 -0.03165 0.00000 -0.00006 0.00014 0.00008 -0.03157 D79 -0.01095 -0.00000 0.00001 -0.00002 -0.00001 -0.01096 D80 3.11234 0.00000 -0.00010 0.00016 0.00006 3.11240 D81 -3.13140 -0.00000 -0.00003 0.00001 -0.00002 -3.13142 D82 0.00298 -0.00000 0.00003 -0.00007 -0.00004 0.00295 D83 0.00782 0.00000 0.00001 -0.00001 -0.00000 0.00782 D84 -3.14098 -0.00000 0.00007 -0.00009 -0.00002 -3.14100 D85 0.00651 0.00000 -0.00001 0.00004 0.00003 0.00654 D86 3.13897 0.00000 -0.00008 0.00012 0.00004 3.13901 D87 -3.11699 -0.00000 0.00011 -0.00015 -0.00004 -3.11703 D88 0.01548 -0.00000 0.00003 -0.00006 -0.00003 0.01544 D89 3.13959 -0.00001 -0.00011 0.00006 -0.00004 3.13954 D90 0.00117 -0.00000 -0.00002 -0.00002 -0.00004 0.00113 D91 0.00709 -0.00001 -0.00003 -0.00002 -0.00005 0.00703 D92 -3.13133 -0.00000 0.00006 -0.00010 -0.00005 -3.13137 D93 3.14052 0.00001 0.00013 -0.00009 0.00003 3.14056 D94 0.00194 0.00001 0.00003 0.00001 0.00004 0.00198 D95 -0.00425 0.00000 0.00003 -0.00001 0.00003 -0.00422 D96 3.14035 0.00000 -0.00006 0.00010 0.00003 3.14039 D97 -0.00031 -0.00000 -0.00003 0.00002 -0.00001 -0.00032 D98 -3.13465 -0.00000 -0.00010 0.00010 0.00001 -3.13465 D99 3.13826 -0.00000 0.00007 -0.00009 -0.00002 3.13824 D100 0.00392 0.00000 0.00000 -0.00000 0.00000 0.00392 D101 -3.12568 -0.00000 0.00008 -0.00024 -0.00016 -3.12584 D102 0.01408 -0.00001 -0.00005 -0.00012 -0.00017 0.01390 D103 -0.00049 0.00002 -0.00015 0.00044 0.00029 -0.00021 D104 3.13926 0.00001 -0.00028 0.00056 0.00028 3.13954 D105 -0.01320 -0.00001 -0.00045 0.00064 0.00019 -0.01301 D106 3.12533 0.00000 0.00006 0.00008 0.00014 3.12547 D107 -3.13808 -0.00003 -0.00022 -0.00005 -0.00027 -3.13835 D108 0.00044 -0.00002 0.00030 -0.00062 -0.00032 0.00013 D109 -3.14159 -0.00001 0.00004 -0.00014 -0.00010 3.14150 D110 0.00030 -0.00001 -0.00008 -0.00001 -0.00008 0.00022 D111 0.00185 -0.00000 0.00018 -0.00026 -0.00008 0.00177 D112 -3.13945 -0.00000 0.00006 -0.00013 -0.00007 -3.13952 D113 -3.14131 -0.00001 0.00005 -0.00015 -0.00010 -3.14142 D114 -0.00014 0.00000 -0.00003 0.00004 0.00002 -0.00013 D115 -0.00002 -0.00000 0.00017 -0.00028 -0.00011 -0.00013 D116 3.14115 0.00000 0.00009 -0.00009 0.00001 3.14116 D117 -0.00005 0.00001 -0.00002 0.00012 0.00009 0.00004 D118 -3.14102 0.00001 0.00001 0.00010 0.00012 -3.14090 D119 -3.14121 -0.00000 0.00005 -0.00008 -0.00003 -3.14124 D120 0.00100 0.00000 0.00009 -0.00009 -0.00000 0.00100 D121 3.13839 0.00002 0.00030 -0.00022 0.00008 3.13847 D122 -0.00017 0.00000 -0.00021 0.00034 0.00013 -0.00005 D123 -0.00381 0.00001 0.00026 -0.00021 0.00005 -0.00375 D124 3.14081 0.00000 -0.00025 0.00035 0.00010 3.14091 Item Value Threshold Converged? Maximum Force 0.000508 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.013551 0.000006 NO RMS Displacement 0.001930 0.000004 NO Predicted change in Energy=-2.232722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976782 7.925307 6.669793 2 9 0 -1.999950 10.814581 2.821410 3 9 0 2.357494 9.390107 -0.063584 4 8 0 1.085602 8.422350 4.459108 5 7 0 1.127311 11.191782 5.093254 6 7 0 2.130926 10.913987 5.956021 7 7 0 2.720690 12.600352 4.577124 8 7 0 -0.490047 7.382929 6.489842 9 7 0 3.766657 4.255621 11.994696 10 6 0 3.058715 11.781809 5.607127 11 6 0 1.500844 12.196392 4.281833 12 6 0 -0.103042 10.428499 5.111571 13 6 0 -0.055940 9.192298 4.174681 14 6 0 -1.349318 8.336504 4.370996 15 6 0 -1.362774 7.113828 3.442779 16 6 0 -1.475163 7.878223 5.800957 17 6 0 -2.193088 7.229191 8.032076 18 6 0 -0.873137 7.015068 7.765255 19 6 0 2.984153 4.724393 11.282693 20 6 0 0.122257 6.433596 8.683256 21 6 0 -0.114089 6.374771 10.060750 22 6 0 0.817892 5.813305 10.915391 23 6 0 2.013987 5.305080 10.400124 24 6 0 2.265259 5.366447 9.027102 25 6 0 1.324276 5.927065 8.180231 26 6 0 0.063982 9.651772 2.724991 27 6 0 1.173353 9.302200 1.959498 28 6 0 1.274602 9.743361 0.651834 29 6 0 0.307951 10.531567 0.054271 30 6 0 -0.804065 10.887797 0.806675 31 6 0 -0.902493 10.445627 2.112388 32 1 0 4.010783 11.831585 6.116535 33 1 0 0.860041 12.597450 3.509941 34 1 0 0.928383 7.989464 5.320083 35 1 0 -2.207927 8.969343 4.137259 36 1 0 -2.743448 7.002642 8.932365 37 1 0 -1.027432 6.786131 10.475027 38 1 0 0.628458 5.773630 11.981656 39 1 0 3.193470 4.973037 8.629327 40 1 0 1.514128 5.969826 7.115024 41 1 0 1.951680 8.688595 2.391754 42 1 0 0.426666 10.855692 -0.972350 43 1 0 -1.595499 11.502621 0.395192 44 1 0 -0.927946 11.083970 4.832785 45 1 0 -0.246756 10.104908 6.141818 46 1 0 -0.476632 6.500943 3.615443 47 1 0 -2.250132 6.504953 3.627838 48 1 0 -1.373263 7.422413 2.396127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910413 0.000000 3 F 8.714270 5.416607 0.000000 4 O 4.651575 4.233847 4.796770 0.000000 5 N 5.477126 3.883725 5.599318 2.841414 0.000000 6 N 5.960735 5.186502 6.213629 3.088965 1.352323 7 N 7.661364 5.343777 5.654534 4.488111 2.188451 8 N 2.551550 5.245326 7.421903 2.772535 4.367341 9 N 9.343188 12.665816 13.181457 9.018580 10.134415 10 C 7.240793 5.855411 6.194264 4.061660 2.083871 11 C 6.632771 4.037053 5.243256 3.800953 1.344312 12 C 4.117330 2.998693 5.823635 2.421408 1.448000 13 C 4.045018 2.870945 4.881258 1.406000 2.498358 14 C 2.846435 2.994229 5.875034 2.438025 3.848111 15 C 3.698262 3.806267 5.596107 2.956298 5.055125 16 C 1.735497 4.216077 7.167140 2.941794 4.272398 17 C 1.718886 6.327983 9.535044 4.993951 5.946751 18 C 2.540452 6.336215 8.795937 4.092397 5.346617 19 C 8.188861 11.555301 12.284119 7.990037 9.142435 20 C 3.985383 7.619583 9.499707 4.767243 6.044715 21 C 4.700826 8.699221 10.849107 6.083604 7.029985 22 C 6.073319 9.922980 11.649111 6.968672 7.932278 23 C 6.759345 10.193293 11.238088 6.773105 7.975106 24 C 6.291555 9.294341 9.941776 5.621094 7.120716 25 C 4.977298 7.978425 9.001149 4.486666 6.106183 26 C 5.271469 2.370914 3.620058 2.358463 3.018438 27 C 6.427000 3.619398 2.345800 2.651393 3.659654 28 C 7.589164 4.071518 1.345090 4.034368 4.673953 29 C 7.832445 3.614355 2.348925 4.945314 5.147678 30 C 6.919046 2.344068 3.604981 4.794741 4.711410 31 C 5.605767 1.357664 4.059125 3.681476 3.682718 32 H 8.024411 6.929723 6.847485 4.788176 3.125838 33 H 6.821642 3.439803 5.029861 4.287570 2.134062 34 H 4.132330 4.774913 5.743520 0.976415 3.216499 35 H 2.845149 2.275878 6.218295 3.354120 4.120312 36 H 2.454585 7.240680 10.613514 6.056998 6.875349 37 H 4.424646 8.703566 11.371048 6.582812 7.281219 38 H 6.770772 10.780994 12.694734 7.988331 8.778115 39 H 7.115313 9.737923 9.786524 5.807891 7.446181 40 H 4.918375 7.365835 7.996374 3.640385 5.613021 41 H 6.570689 4.507749 2.585631 2.257195 3.774074 42 H 8.864139 4.503640 2.588802 5.987995 6.115179 43 H 7.353620 2.554116 4.505479 5.761231 5.438943 44 H 4.189209 2.295080 6.134959 3.358308 2.074500 45 H 3.533052 3.821313 6.767575 2.727213 2.041774 46 H 4.196263 4.643110 5.469440 2.616133 5.173058 47 H 3.434955 4.391562 6.571220 3.936311 5.959944 48 H 4.592211 3.475689 4.882678 3.361813 5.266451 6 7 8 9 10 6 N 0.000000 7 N 2.256769 0.000000 8 N 4.429768 6.417853 0.000000 9 N 9.136469 11.213784 7.629089 0.000000 10 C 1.317435 1.358374 5.720406 9.896753 0.000000 11 C 2.201015 1.318486 5.657595 11.299469 2.086922 12 C 2.437090 3.602228 3.365249 10.022794 3.474728 13 C 3.304507 4.414348 2.970226 10.006781 4.296341 14 C 4.611705 5.898123 2.477330 10.047269 5.729651 15 C 5.741387 6.932774 3.180984 10.373799 6.784099 16 C 4.716332 6.434397 1.300128 8.886075 5.985951 17 C 6.048539 8.057995 2.302709 7.750034 7.361260 18 C 5.243977 7.367168 1.381578 6.857872 6.545135 19 C 8.210512 10.347212 6.489168 1.157155 9.056750 20 C 5.616624 7.851182 2.467228 5.384316 6.832916 21 C 6.518695 8.767211 3.729492 4.826089 7.690091 22 C 7.234389 9.479361 4.874414 3.505210 8.295903 23 C 7.157065 9.360970 5.087037 2.591501 8.124795 24 C 6.342301 8.505239 4.253892 3.506387 7.313184 25 C 5.519710 7.711363 2.875539 4.827949 6.626249 26 C 4.037944 4.379796 4.430429 11.347056 4.670352 27 C 4.414408 4.485981 5.193700 11.528156 4.796691 28 C 5.498914 5.065715 6.539723 12.844694 5.647412 29 C 6.188710 5.527873 7.208835 13.925657 6.321710 30 C 5.927109 5.438109 6.684392 13.785829 6.226128 31 C 4.918790 4.883157 5.358389 12.560937 5.448830 32 H 2.098003 2.150611 6.339351 9.592059 1.080929 33 H 3.229938 2.144972 6.155793 12.248494 3.146050 34 H 3.225425 5.002464 1.936018 8.157686 4.359196 35 H 5.090695 6.137506 3.316997 10.938653 6.148820 36 H 6.922193 8.953172 3.344899 7.701004 8.219655 37 H 6.887368 9.090591 4.065298 5.629934 8.083925 38 H 8.061573 10.286334 5.831030 3.486088 9.090598 39 H 6.600792 8.649844 4.894208 3.488401 7.450585 40 H 5.115512 7.201431 2.530698 5.641239 6.199891 41 H 4.205769 4.546324 4.945819 10.731352 4.596969 42 H 7.135140 6.253243 8.281592 14.928522 7.146670 43 H 6.719787 6.109260 7.438995 14.690821 6.993133 44 H 3.263012 3.959461 4.078639 10.952562 4.120686 45 H 2.518432 4.181058 2.754902 9.196620 3.744867 46 H 5.634946 6.953452 3.006701 9.657062 6.659807 47 H 6.637295 7.922380 3.472724 10.548250 7.742522 48 H 6.094528 6.951853 4.188095 11.339307 6.996948 11 12 13 14 15 11 C 0.000000 12 C 2.527125 0.000000 13 C 3.385209 1.551830 0.000000 14 C 4.798970 2.545211 1.563250 0.000000 15 C 5.893791 3.919035 2.561939 1.535156 0.000000 16 C 5.459940 2.976891 2.527007 1.506867 2.481518 17 C 7.237579 4.809700 4.827079 3.916836 4.665231 18 C 6.679531 4.391651 4.277893 3.673410 4.351241 19 C 10.346159 8.952672 8.929063 8.921764 9.277361 20 C 7.381250 5.363482 5.288614 4.937831 5.489137 21 C 8.360333 6.397438 6.525922 6.143899 6.775173 22 C 9.231160 7.472113 7.590676 7.341147 7.892186 23 C 9.229680 7.661595 7.625694 7.540009 7.942212 24 C 8.351649 6.823826 6.600840 6.600433 6.884811 25 C 7.384656 5.631769 5.348942 5.240589 5.574235 26 C 3.311105 2.515345 1.525482 2.537061 2.998668 27 C 3.725162 3.582359 2.535798 3.621016 3.663473 28 C 4.386962 4.717687 3.805846 4.764070 4.653984 29 C 4.697544 5.075019 4.347854 5.118492 5.094531 30 C 4.370555 4.385717 3.844200 4.417101 4.637245 31 C 3.680720 3.103951 2.557447 3.122396 3.616999 32 H 3.130337 4.461184 5.222535 6.632735 7.634220 33 H 1.080414 2.863058 3.588309 4.876305 5.917392 34 H 4.370803 2.656352 1.930712 2.491811 3.088755 35 H 4.918306 2.740248 2.163830 1.091938 2.153955 36 H 8.161893 5.771196 5.886667 4.952663 5.661641 37 H 8.603415 6.548893 6.813795 6.306066 7.047861 38 H 10.064800 8.330724 8.550120 8.270554 8.869811 39 H 8.598985 7.280361 6.942960 7.076949 7.227906 40 H 6.840854 5.148673 4.636277 4.618461 4.803196 41 H 4.010023 3.827081 2.731864 3.864964 3.817086 42 H 5.527909 6.121861 5.430628 6.168612 6.057805 43 H 5.017433 5.062153 4.689602 5.088410 5.348219 44 H 2.727647 1.089876 2.184473 2.817689 4.228855 45 H 3.299690 1.089391 2.176901 2.734723 4.180534 46 H 6.065693 4.219439 2.780849 2.168346 1.091187 47 H 6.847628 4.712290 3.512171 2.172171 1.091962 48 H 5.882793 4.245427 2.833918 2.176291 1.091245 16 17 18 19 20 16 C 0.000000 17 C 2.431985 0.000000 18 C 2.228439 1.363566 0.000000 19 C 7.738319 6.606387 5.700723 0.000000 20 C 3.598103 2.533344 1.473650 4.227162 0.000000 21 C 4.717916 3.027836 2.501086 3.716987 1.398861 22 C 5.973226 4.402753 3.771892 2.452209 2.418904 23 C 6.320410 5.197051 4.266389 1.434345 2.792817 24 C 5.541461 4.933229 3.762942 2.452903 2.418572 25 C 4.159907 3.753576 2.486881 3.718452 1.398019 26 C 3.869885 6.255271 5.764951 10.297608 6.772073 27 C 4.878438 7.246137 6.567032 10.543115 7.385297 28 C 6.128084 8.533106 7.915626 11.879721 8.762772 29 C 6.576027 8.989231 8.556870 12.921408 9.554435 30 C 5.869477 8.217129 7.963959 12.731264 9.096071 31 C 4.530458 6.859577 6.612450 11.486210 7.766776 32 H 6.769363 7.958602 7.054770 8.846204 7.130706 33 H 5.742216 7.654379 7.230117 11.265547 8.080880 34 H 2.453701 4.204344 3.189638 7.102084 3.792294 35 H 2.120230 4.265905 4.331652 9.799720 5.703144 36 H 3.490115 1.079231 2.204623 6.596959 2.932258 37 H 4.820794 2.742820 2.723799 4.582128 2.157895 38 H 6.859706 5.067441 4.644781 2.671843 3.401652 39 H 6.183520 5.870430 4.631825 2.673198 3.401248 40 H 3.782145 4.021248 2.685957 4.591463 2.147495 41 H 4.901288 7.149979 6.297206 9.789264 6.929271 42 H 7.639370 10.054567 9.632530 13.939858 10.624421 43 H 6.509457 8.771620 8.658970 13.618196 9.865987 44 H 3.393172 5.166756 5.015809 9.866612 6.128216 45 H 2.565794 3.953610 3.546126 8.112787 4.480358 46 H 2.769555 4.794081 4.200296 8.597667 5.103521 47 H 2.684938 4.463753 4.390280 9.442719 5.584852 48 H 3.436716 5.698542 5.407735 10.258530 6.537762 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405851 1.398012 0.000000 24 C 2.783243 2.420783 1.397174 0.000000 25 C 2.409500 2.783967 2.406344 1.384533 0.000000 26 C 8.036405 9.076611 9.033489 7.932605 6.724688 27 C 8.709629 9.618044 9.376983 8.162930 7.078971 28 C 10.089776 10.999752 10.736582 9.501783 8.440577 29 C 10.843740 11.852678 11.715947 10.536660 9.394977 30 C 10.318982 11.426608 11.451743 10.367327 9.138273 31 C 8.964926 10.095097 10.179275 9.145817 7.886356 32 H 7.896089 8.333263 8.058014 7.301798 6.807314 33 H 9.087562 10.043262 10.098757 9.203320 8.156051 34 H 5.115458 6.004611 5.847331 4.733861 3.548333 35 H 6.797331 8.065930 8.394930 7.543262 6.170699 36 H 2.929335 4.246181 5.260154 5.270033 4.274219 37 H 1.083991 2.132025 3.383689 3.867014 3.396265 38 H 2.145373 1.083687 2.154175 3.402103 3.867627 39 H 3.867011 3.402281 2.153406 1.083777 2.146099 40 H 3.390040 3.866786 3.388750 2.141098 1.082838 41 H 8.272526 9.066707 8.694024 7.427169 6.444079 42 H 11.920586 12.918867 12.753904 11.554275 10.433926 43 H 11.041396 12.201121 12.310019 11.272441 10.010931 44 H 7.083116 8.235651 8.546684 7.776819 6.547638 45 H 5.411983 6.506791 6.803123 6.089999 4.906898 46 H 6.456728 7.445662 7.325651 6.171798 4.940637 47 H 6.779527 7.937228 8.092359 7.130007 5.816754 48 H 7.837699 8.942497 8.945420 7.838090 6.555047 26 27 28 29 30 26 C 0.000000 27 C 1.392439 0.000000 28 C 2.402493 1.383785 0.000000 29 C 2.822465 2.426964 1.383027 0.000000 30 C 2.441557 2.784475 2.377933 1.389097 0.000000 31 C 1.392681 2.374855 2.714063 2.389228 1.382060 32 H 5.641932 5.632917 6.458353 7.221638 7.229669 33 H 3.150694 3.655231 4.060353 4.063783 3.605525 34 H 3.200775 3.616188 4.998857 5.880136 5.636716 35 H 2.760757 4.035653 4.987514 5.043905 4.091954 36 H 7.309654 8.321669 9.603304 10.029202 9.213168 37 H 8.334635 9.148130 10.513786 11.153641 10.504789 38 H 10.052087 10.639143 12.022526 12.845357 12.372834 39 H 8.157539 8.204215 9.490966 10.618619 10.590494 40 H 5.910334 6.148195 7.487975 8.492267 8.328009 41 H 2.145265 1.081272 2.144362 3.400326 3.865630 42 H 3.905291 3.400972 2.143420 1.083098 2.163484 43 H 3.406975 3.867227 3.376142 2.163861 1.083371 44 H 2.734576 3.980697 4.912108 4.966568 4.032790 45 H 3.460722 4.489193 5.708342 6.127640 5.421002 46 H 3.318568 3.648513 4.728961 5.435389 5.219280 47 H 4.009081 4.725273 5.636279 5.960520 5.409195 48 H 2.672802 3.195231 3.929446 4.240001 3.854767 31 32 33 34 35 31 C 0.000000 32 H 6.488016 0.000000 33 H 3.112880 4.160296 0.000000 34 H 4.435555 4.989731 4.951245 0.000000 35 H 2.825540 7.126171 4.792611 3.492230 0.000000 36 H 7.858456 8.767395 8.584270 5.244496 5.210348 37 H 9.129142 8.356833 9.265334 5.643285 6.806415 38 H 11.026051 9.085075 10.880630 7.026836 8.932649 39 H 9.444397 7.349952 9.475478 5.018022 8.082340 40 H 7.134369 6.449069 7.572970 2.764752 5.631863 41 H 3.363258 5.290773 4.209651 3.179785 4.519727 42 H 3.383849 8.003159 4.828299 6.932655 6.050414 43 H 2.132195 8.017006 4.114606 6.554907 4.560223 44 H 2.794403 5.157324 2.690249 3.641344 2.567831 45 H 4.096631 4.594420 3.790059 2.555642 3.025550 46 H 4.242766 7.403249 6.242214 2.663749 3.059849 47 H 4.431888 8.588695 6.841462 3.894923 2.516845 48 H 3.072777 7.891146 5.745367 3.764125 2.474106 36 37 38 39 40 36 H 0.000000 37 H 2.317627 0.000000 38 H 4.709394 2.457043 0.000000 39 H 6.281570 4.950751 4.296318 0.000000 40 H 4.743036 4.291328 4.950455 2.471212 0.000000 41 H 8.225950 8.822345 10.110102 7.365781 5.467398 42 H 11.090491 12.235938 13.916693 11.595389 9.511041 43 H 9.718586 11.143206 13.115390 11.548622 9.243254 44 H 6.062988 7.093392 9.040379 8.291158 6.109567 45 H 4.862579 5.513659 7.323228 6.660252 4.598560 46 H 5.801708 6.887569 8.470166 6.398685 4.061069 47 H 5.350613 6.961182 8.866081 7.549468 5.159117 48 H 6.691489 8.111293 9.930143 8.106002 5.719706 41 42 43 44 45 41 H 0.000000 42 H 4.282426 0.000000 43 H 4.948482 2.525439 0.000000 44 H 4.470873 5.965458 4.507009 0.000000 45 H 4.571875 7.185302 6.066005 1.770917 0.000000 46 H 3.489976 6.389651 6.052988 4.763376 4.407264 47 H 4.894019 6.874294 5.987924 4.916042 4.826312 48 H 3.557876 5.135542 4.549860 4.420703 4.742890 46 47 48 46 H 0.000000 47 H 1.773549 0.000000 48 H 1.771945 1.768543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302742 0.0724462 0.0654455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4695087792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000097 0.000332 -0.000536 Rot= 1.000000 -0.000016 -0.000016 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3053 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365147 A.U. after 8 cycles NFock= 8 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 -0.000040714 -0.000070681 -0.000021479 2 9 0.000020252 -0.000007379 0.000002840 3 9 0.000019160 -0.000007281 -0.000005914 4 8 0.000015149 -0.000034864 0.000057734 5 7 0.000085750 0.000043153 -0.000007898 6 7 -0.000008189 -0.000046350 0.000033482 7 7 0.000010970 0.000049344 -0.000048287 8 7 0.000031635 -0.000039410 -0.000013970 9 7 0.000007601 -0.000042622 0.000056041 10 6 -0.000081165 -0.000031812 -0.000001101 11 6 0.000031672 0.000025871 -0.000009683 12 6 -0.000026474 -0.000008237 0.000022119 13 6 0.000024580 0.000009222 -0.000024938 14 6 -0.000084993 -0.000018639 -0.000015115 15 6 0.000029751 -0.000001505 -0.000003073 16 6 0.000016765 0.000105820 0.000025182 17 6 0.000017224 0.000081368 0.000008234 18 6 -0.000014901 -0.000036202 -0.000035129 19 6 0.000003747 0.000070707 -0.000102802 20 6 -0.000016208 -0.000003300 0.000001458 21 6 -0.000018983 0.000013020 0.000019870 22 6 -0.000005547 -0.000006547 0.000036094 23 6 -0.000029911 -0.000018675 0.000028685 24 6 0.000046310 -0.000022330 -0.000013307 25 6 0.000028275 -0.000004060 -0.000008220 26 6 -0.000034420 0.000029802 0.000009339 27 6 -0.000005045 0.000019783 -0.000011224 28 6 0.000012140 -0.000000685 0.000009464 29 6 -0.000035718 0.000003199 0.000018091 30 6 0.000000596 0.000009318 -0.000018966 31 6 0.000009631 -0.000013968 0.000016440 32 1 -0.000007059 -0.000004543 -0.000002616 33 1 -0.000004693 -0.000005012 0.000015298 34 1 0.000021549 -0.000009747 -0.000004038 35 1 -0.000004040 -0.000030887 0.000013196 36 1 0.000000472 0.000008383 0.000000772 37 1 0.000007891 -0.000008143 -0.000001985 38 1 -0.000008826 0.000002143 -0.000006698 39 1 -0.000005138 0.000000107 -0.000006302 40 1 -0.000002222 -0.000002796 0.000007781 41 1 0.000003510 -0.000007939 -0.000007928 42 1 0.000000694 0.000003348 -0.000005979 43 1 0.000007635 0.000000040 -0.000001267 44 1 0.000007437 -0.000010517 0.000008236 45 1 -0.000013660 0.000008928 -0.000012873 46 1 -0.000009189 -0.000009101 -0.000005022 47 1 0.000002238 0.000011721 -0.000001570 48 1 -0.000005537 0.000007954 0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105820 RMS 0.000028138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069044 RMS 0.000017607 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= -2.00D-06 DEPred=-2.23D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 2.8813D-01 2.6839D-02 Trust test= 8.96D-01 RLast= 8.95D-03 DXMaxT set to 1.71D-01 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00304 0.00324 0.00758 0.00941 Eigenvalues --- 0.01085 0.01115 0.01295 0.01569 0.01594 Eigenvalues --- 0.01713 0.01811 0.01879 0.01998 0.02121 Eigenvalues --- 0.02127 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02222 0.02226 0.02237 0.02241 0.02244 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02383 0.02477 0.02529 0.02570 Eigenvalues --- 0.03006 0.03455 0.04410 0.04581 0.05090 Eigenvalues --- 0.05390 0.05563 0.05611 0.05787 0.05882 Eigenvalues --- 0.06918 0.08015 0.08422 0.09571 0.12751 Eigenvalues --- 0.15654 0.15953 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16039 0.16044 0.16367 0.17568 Eigenvalues --- 0.18755 0.19261 0.20873 0.22032 0.22070 Eigenvalues --- 0.22339 0.22945 0.22991 0.23425 0.23630 Eigenvalues --- 0.23853 0.24246 0.24627 0.24903 0.24993 Eigenvalues --- 0.25001 0.25009 0.25162 0.25618 0.25882 Eigenvalues --- 0.26221 0.27770 0.28980 0.29540 0.30183 Eigenvalues --- 0.30728 0.32852 0.33373 0.34557 0.34679 Eigenvalues --- 0.34702 0.34717 0.34976 0.35047 0.35421 Eigenvalues --- 0.35490 0.35533 0.35552 0.35581 0.35620 Eigenvalues --- 0.35664 0.35838 0.35927 0.36101 0.36354 Eigenvalues --- 0.38560 0.39637 0.40374 0.42191 0.42790 Eigenvalues --- 0.43275 0.43508 0.44702 0.46082 0.46468 Eigenvalues --- 0.46970 0.47082 0.47209 0.47341 0.47531 Eigenvalues --- 0.48259 0.48494 0.48592 0.50599 0.52321 Eigenvalues --- 0.52490 0.53244 0.54128 0.55989 0.60128 Eigenvalues --- 0.64469 0.65407 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.29759278D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83528 0.09683 0.30780 -0.09166 -0.08873 RFO-DIIS coefs: -0.02144 -0.00464 -0.01659 -0.01685 Iteration 1 RMS(Cart)= 0.00101233 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27961 0.00001 -0.00017 0.00013 -0.00004 3.27958 R2 3.24822 -0.00001 0.00004 -0.00007 -0.00002 3.24820 R3 2.56561 -0.00002 0.00003 -0.00003 -0.00000 2.56561 R4 2.54185 0.00002 0.00001 -0.00001 0.00000 2.54185 R5 2.65696 0.00007 -0.00002 0.00006 0.00004 2.65700 R6 1.84516 -0.00000 0.00008 -0.00010 -0.00001 1.84514 R7 2.55552 -0.00004 -0.00002 -0.00004 -0.00006 2.55546 R8 2.54038 0.00003 -0.00003 0.00008 0.00005 2.54043 R9 2.73632 0.00004 -0.00011 0.00018 0.00007 2.73639 R10 2.48959 -0.00002 0.00003 -0.00003 -0.00001 2.48959 R11 2.56695 0.00004 -0.00006 0.00010 0.00004 2.56700 R12 2.49158 -0.00003 -0.00001 -0.00002 -0.00003 2.49155 R13 2.45689 0.00002 0.00002 0.00003 0.00006 2.45694 R14 2.61080 -0.00001 -0.00005 0.00004 -0.00001 2.61079 R15 2.18671 0.00006 -0.00003 0.00006 0.00003 2.18674 R16 2.04266 -0.00001 0.00000 -0.00001 -0.00001 2.04265 R17 2.04169 -0.00001 0.00003 -0.00005 -0.00002 2.04166 R18 2.93253 0.00001 -0.00017 0.00023 0.00006 2.93260 R19 2.05957 -0.00001 0.00006 -0.00010 -0.00004 2.05953 R20 2.05865 -0.00001 0.00007 -0.00010 -0.00003 2.05862 R21 2.95411 0.00004 -0.00018 0.00032 0.00014 2.95425 R22 2.88274 0.00000 -0.00007 0.00015 0.00008 2.88282 R23 2.90102 -0.00000 0.00001 -0.00002 -0.00000 2.90102 R24 2.84757 -0.00003 -0.00007 0.00002 -0.00005 2.84752 R25 2.06346 -0.00002 0.00007 -0.00013 -0.00006 2.06341 R26 2.06204 -0.00000 0.00001 -0.00001 -0.00000 2.06204 R27 2.06351 -0.00001 0.00004 -0.00007 -0.00003 2.06348 R28 2.06215 -0.00000 -0.00003 0.00003 0.00001 2.06216 R29 2.57677 0.00001 0.00001 0.00001 0.00002 2.57678 R30 2.03945 -0.00000 -0.00001 0.00002 0.00000 2.03945 R31 2.78479 0.00002 -0.00002 0.00005 0.00003 2.78483 R32 2.71052 -0.00003 0.00009 -0.00016 -0.00007 2.71045 R33 2.64346 0.00002 -0.00008 0.00014 0.00006 2.64353 R34 2.64187 0.00004 -0.00011 0.00020 0.00009 2.64196 R35 2.61455 0.00001 0.00003 -0.00005 -0.00002 2.61453 R36 2.04845 -0.00001 0.00002 -0.00004 -0.00002 2.04843 R37 2.64186 0.00002 -0.00009 0.00017 0.00007 2.64193 R38 2.04787 -0.00000 -0.00000 0.00000 -0.00000 2.04787 R39 2.64028 0.00001 -0.00006 0.00010 0.00004 2.64031 R40 2.61639 0.00000 0.00004 -0.00006 -0.00002 2.61637 R41 2.04804 -0.00000 -0.00001 0.00002 0.00001 2.04805 R42 2.04627 -0.00001 0.00001 -0.00003 -0.00002 2.04625 R43 2.63133 0.00001 -0.00003 0.00004 0.00001 2.63134 R44 2.63179 -0.00003 -0.00000 -0.00001 -0.00002 2.63177 R45 2.61497 -0.00000 -0.00001 0.00003 0.00002 2.61499 R46 2.04331 0.00000 -0.00001 0.00001 0.00000 2.04331 R47 2.61354 0.00002 -0.00004 0.00007 0.00003 2.61357 R48 2.62501 -0.00002 0.00005 -0.00008 -0.00003 2.62499 R49 2.04676 0.00001 -0.00002 0.00003 0.00001 2.04677 R50 2.61171 0.00001 -0.00002 0.00002 -0.00000 2.61171 R51 2.04728 -0.00001 0.00001 -0.00002 -0.00001 2.04727 A1 1.56209 -0.00002 -0.00001 0.00000 -0.00001 1.56207 A2 1.86547 0.00004 0.00013 -0.00001 0.00012 1.86559 A3 1.90963 0.00004 0.00002 0.00006 0.00007 1.90970 A4 2.11091 -0.00005 0.00025 -0.00026 -0.00001 2.11090 A5 2.26225 0.00001 -0.00025 0.00020 -0.00005 2.26220 A6 1.79094 -0.00005 -0.00002 -0.00007 -0.00009 1.79085 A7 1.78793 -0.00005 0.00001 -0.00008 -0.00008 1.78785 A8 1.96111 -0.00002 0.00005 -0.00013 -0.00008 1.96103 A9 2.00700 0.00006 0.00000 0.00010 0.00011 2.00711 A10 2.12447 -0.00003 -0.00000 -0.00008 -0.00008 2.12438 A11 2.15170 -0.00003 0.00000 -0.00002 -0.00002 2.15167 A12 1.92928 0.00000 -0.00001 0.00000 -0.00000 1.92927 A13 2.14580 -0.00001 0.00009 -0.00014 -0.00005 2.14574 A14 2.20808 0.00001 -0.00008 0.00014 0.00006 2.20814 A15 1.96762 -0.00001 0.00003 -0.00003 0.00001 1.96762 A16 1.89954 0.00000 -0.00028 0.00030 0.00002 1.89956 A17 1.85525 0.00001 0.00010 0.00003 0.00013 1.85538 A18 1.92584 0.00000 -0.00006 0.00007 0.00001 1.92585 A19 1.91594 -0.00000 0.00006 -0.00011 -0.00005 1.91589 A20 1.89727 -0.00001 0.00016 -0.00028 -0.00012 1.89715 A21 1.91638 0.00000 -0.00002 -0.00000 -0.00003 1.91636 A22 1.92469 -0.00001 0.00016 -0.00023 -0.00007 1.92462 A23 1.86854 0.00002 0.00005 0.00013 0.00018 1.86872 A24 1.91258 0.00001 -0.00013 0.00013 0.00001 1.91259 A25 1.91366 -0.00002 0.00002 -0.00011 -0.00009 1.91357 A26 1.92759 0.00000 -0.00008 0.00008 -0.00001 1.92759 A27 1.94694 0.00000 0.00013 -0.00020 -0.00007 1.94687 A28 1.93346 -0.00005 0.00004 -0.00033 -0.00028 1.93318 A29 1.88222 0.00003 -0.00019 0.00042 0.00023 1.88245 A30 1.90798 0.00004 -0.00023 0.00039 0.00016 1.90813 A31 1.90209 -0.00002 0.00010 -0.00012 -0.00002 1.90207 A32 1.88991 -0.00000 0.00016 -0.00017 -0.00001 1.88990 A33 1.92255 0.00002 -0.00006 0.00015 0.00009 1.92265 A34 1.92703 -0.00001 0.00006 -0.00013 -0.00007 1.92697 A35 1.93349 -0.00002 0.00004 -0.00008 -0.00004 1.93345 A36 1.89645 -0.00000 -0.00003 0.00003 -0.00000 1.89644 A37 1.89484 0.00000 -0.00005 0.00009 0.00003 1.89488 A38 1.88853 0.00001 0.00004 -0.00006 -0.00002 1.88851 A39 1.98304 0.00003 0.00002 0.00004 0.00006 1.98310 A40 2.14015 -0.00001 0.00022 -0.00006 0.00016 2.14031 A41 2.15964 -0.00002 -0.00025 0.00002 -0.00022 2.15941 A42 1.92822 0.00002 0.00004 -0.00004 -0.00000 1.92822 A43 2.11022 -0.00001 -0.00006 0.00002 -0.00004 2.11018 A44 2.24454 -0.00001 0.00001 0.00001 0.00002 2.24456 A45 1.99023 0.00000 -0.00009 0.00013 0.00004 1.99028 A46 2.08615 0.00001 0.00003 -0.00004 -0.00001 2.08614 A47 2.20672 -0.00001 0.00006 -0.00009 -0.00003 2.20669 A48 2.11285 -0.00000 0.00001 -0.00003 -0.00002 2.11284 A49 2.09392 0.00000 0.00004 -0.00006 -0.00002 2.09390 A50 2.07642 0.00000 -0.00006 0.00009 0.00004 2.07645 A51 2.10776 -0.00000 0.00004 -0.00006 -0.00002 2.10774 A52 2.09756 0.00000 -0.00006 0.00011 0.00004 2.09760 A53 2.07772 -0.00000 0.00002 -0.00004 -0.00002 2.07770 A54 2.08998 -0.00001 0.00006 -0.00011 -0.00005 2.08994 A55 2.10005 -0.00000 0.00005 -0.00009 -0.00004 2.10001 A56 2.09312 0.00002 -0.00011 0.00020 0.00009 2.09320 A57 2.09333 0.00000 0.00006 -0.00009 -0.00003 2.09330 A58 2.09534 -0.00003 0.00008 -0.00015 -0.00007 2.09527 A59 2.09451 0.00003 -0.00013 0.00024 0.00010 2.09461 A60 2.09053 -0.00002 0.00010 -0.00017 -0.00008 2.09045 A61 2.09297 0.00002 -0.00011 0.00020 0.00009 2.09306 A62 2.09968 0.00000 0.00001 -0.00002 -0.00001 2.09967 A63 2.10712 0.00001 -0.00001 0.00001 0.00001 2.10713 A64 2.08334 -0.00000 -0.00003 0.00004 0.00001 2.08335 A65 2.09271 -0.00000 0.00003 -0.00006 -0.00002 2.09268 A66 2.10534 0.00003 0.00000 0.00007 0.00007 2.10542 A67 2.13549 -0.00003 -0.00006 0.00003 -0.00003 2.13545 A68 2.04224 -0.00001 0.00006 -0.00010 -0.00004 2.04220 A69 2.09182 0.00000 -0.00005 0.00007 0.00003 2.09184 A70 2.09000 0.00001 -0.00000 -0.00000 -0.00001 2.08999 A71 2.10137 -0.00001 0.00005 -0.00007 -0.00002 2.10134 A72 2.06894 -0.00000 -0.00001 0.00001 0.00000 2.06894 A73 2.07437 0.00001 -0.00004 0.00007 0.00004 2.07441 A74 2.13987 -0.00001 0.00005 -0.00009 -0.00004 2.13984 A75 2.06195 0.00001 -0.00003 0.00006 0.00003 2.06198 A76 2.09842 -0.00000 0.00003 -0.00005 -0.00002 2.09840 A77 2.12281 -0.00000 0.00001 -0.00002 -0.00001 2.12280 A78 2.07910 -0.00001 0.00002 -0.00005 -0.00003 2.07907 A79 2.12306 -0.00000 0.00001 -0.00002 -0.00001 2.12306 A80 2.08102 0.00001 -0.00003 0.00007 0.00004 2.08106 A81 2.07848 -0.00002 -0.00002 -0.00003 -0.00005 2.07843 A82 2.05331 0.00001 0.00006 -0.00007 -0.00000 2.05331 A83 2.15139 0.00001 -0.00004 0.00009 0.00005 2.15144 A84 3.14156 -0.00007 0.00014 -0.00101 -0.00087 3.14069 A85 3.14197 0.00005 0.00038 0.00138 0.00176 3.14373 D1 -0.00091 0.00004 0.00059 0.00051 0.00109 0.00018 D2 3.11299 0.00003 0.00023 0.00057 0.00080 3.11379 D3 0.00790 -0.00005 -0.00061 -0.00054 -0.00114 0.00676 D4 -3.11335 -0.00002 -0.00024 -0.00016 -0.00040 -3.11375 D5 1.25168 0.00001 0.00108 -0.00031 0.00076 1.25245 D6 -0.85753 0.00000 0.00115 -0.00033 0.00081 -0.85671 D7 -2.95522 -0.00001 0.00112 -0.00037 0.00075 -2.95447 D8 0.00154 0.00000 -0.00010 0.00006 -0.00004 0.00150 D9 3.11583 0.00000 0.00040 0.00003 0.00044 3.11627 D10 -0.00245 0.00000 0.00011 -0.00002 0.00009 -0.00236 D11 -3.13614 0.00000 -0.00019 0.00024 0.00006 -3.13608 D12 -3.11364 -0.00000 -0.00047 0.00002 -0.00045 -3.11409 D13 0.03585 0.00000 -0.00076 0.00028 -0.00048 0.03538 D14 -1.57113 0.00000 0.00015 0.00053 0.00069 -1.57044 D15 2.56940 0.00000 0.00041 0.00024 0.00066 2.57005 D16 0.52873 0.00001 0.00031 0.00040 0.00071 0.52944 D17 1.53703 0.00001 0.00078 0.00049 0.00127 1.53831 D18 -0.60562 0.00000 0.00103 0.00021 0.00124 -0.60438 D19 -2.64629 0.00001 0.00094 0.00036 0.00130 -2.64499 D20 -0.00019 -0.00000 0.00006 -0.00008 -0.00002 -0.00020 D21 3.13429 0.00000 0.00005 0.00003 0.00007 3.13436 D22 -0.00122 0.00000 -0.00000 0.00007 0.00007 -0.00115 D23 -3.13557 -0.00000 0.00002 -0.00004 -0.00003 -3.13560 D24 0.00215 -0.00000 -0.00006 -0.00003 -0.00009 0.00207 D25 3.13550 -0.00001 0.00025 -0.00031 -0.00006 3.13544 D26 -0.00634 -0.00003 -0.00040 -0.00033 -0.00073 -0.00707 D27 -3.11989 -0.00001 -0.00005 -0.00039 -0.00044 -3.12033 D28 0.01280 -0.00001 -0.00008 -0.00010 -0.00019 0.01261 D29 3.14130 0.00000 0.00013 0.00008 0.00021 3.14150 D30 0.91440 0.00001 0.00060 -0.00027 0.00033 0.91473 D31 3.03090 0.00000 0.00071 -0.00047 0.00024 3.03113 D32 -1.13392 -0.00000 0.00054 -0.00036 0.00018 -1.13375 D33 3.04227 0.00001 0.00022 0.00015 0.00037 3.04264 D34 -1.12442 0.00000 0.00033 -0.00005 0.00028 -1.12414 D35 0.99395 -0.00000 0.00016 0.00005 0.00022 0.99417 D36 -1.15024 0.00000 0.00042 -0.00022 0.00019 -1.15005 D37 0.96626 -0.00000 0.00052 -0.00042 0.00010 0.96636 D38 3.08463 -0.00001 0.00035 -0.00031 0.00004 3.08467 D39 -1.05012 -0.00001 0.00043 -0.00007 0.00036 -1.04977 D40 1.07963 0.00000 0.00025 0.00006 0.00031 1.07993 D41 -3.13820 -0.00001 0.00035 -0.00007 0.00027 -3.13793 D42 3.12158 -0.00001 0.00044 -0.00001 0.00042 3.12201 D43 -1.03186 0.00000 0.00026 0.00012 0.00038 -1.03148 D44 1.03350 -0.00001 0.00036 -0.00001 0.00034 1.03385 D45 1.01163 0.00001 0.00055 -0.00001 0.00054 1.01217 D46 3.14138 0.00003 0.00037 0.00012 0.00049 -3.14132 D47 -1.07645 0.00001 0.00047 -0.00001 0.00046 -1.07599 D48 -0.01248 0.00000 0.00012 0.00021 0.00034 -0.01215 D49 -3.13725 0.00000 0.00034 -0.00009 0.00025 -3.13700 D50 2.06556 0.00000 0.00014 0.00023 0.00036 2.06592 D51 -1.05921 0.00000 0.00035 -0.00008 0.00028 -1.05893 D52 -2.10832 -0.00000 -0.00006 0.00037 0.00031 -2.10801 D53 1.05010 0.00000 0.00015 0.00007 0.00022 1.05032 D54 1.00089 -0.00002 -0.00043 0.00057 0.00014 1.00103 D55 3.09551 -0.00001 -0.00047 0.00062 0.00016 3.09567 D56 -1.09587 -0.00002 -0.00035 0.00041 0.00006 -1.09581 D57 -1.14349 0.00002 -0.00041 0.00085 0.00044 -1.14305 D58 0.95114 0.00002 -0.00045 0.00090 0.00045 0.95159 D59 3.04293 0.00001 -0.00033 0.00069 0.00036 3.04329 D60 3.07718 0.00001 -0.00052 0.00089 0.00037 3.07755 D61 -1.11138 0.00001 -0.00056 0.00094 0.00038 -1.11100 D62 0.98042 0.00000 -0.00044 0.00073 0.00029 0.98071 D63 2.38501 0.00001 -0.00070 -0.00006 -0.00076 2.38425 D64 -0.78709 -0.00001 -0.00109 0.00001 -0.00108 -0.78817 D65 -1.74579 0.00000 -0.00067 -0.00026 -0.00093 -1.74672 D66 1.36529 -0.00001 -0.00106 -0.00019 -0.00125 1.36405 D67 0.32433 0.00001 -0.00059 -0.00028 -0.00087 0.32346 D68 -2.84777 -0.00001 -0.00098 -0.00020 -0.00118 -2.84896 D69 -0.01321 0.00004 0.00052 0.00048 0.00100 -0.01221 D70 -3.14064 0.00003 0.00030 0.00028 0.00058 -3.14006 D71 3.10605 0.00001 0.00012 0.00006 0.00018 3.10623 D72 -0.02138 -0.00001 -0.00011 -0.00013 -0.00025 -0.02163 D73 2.84502 -0.00000 -0.00004 0.00018 0.00015 2.84517 D74 -0.29898 -0.00000 -0.00003 0.00022 0.00019 -0.29878 D75 -0.31144 0.00001 0.00020 0.00039 0.00060 -0.31084 D76 2.82775 0.00001 0.00021 0.00043 0.00064 2.82840 D77 3.12825 0.00000 0.00002 0.00001 0.00003 3.12828 D78 -0.03157 0.00000 -0.00006 0.00015 0.00010 -0.03147 D79 -0.01096 -0.00000 0.00001 -0.00003 -0.00002 -0.01098 D80 3.11240 0.00000 -0.00007 0.00012 0.00005 3.11245 D81 -3.13142 -0.00000 -0.00001 -0.00003 -0.00004 -3.13146 D82 0.00295 -0.00000 0.00003 -0.00010 -0.00007 0.00288 D83 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D84 -3.14100 -0.00000 0.00004 -0.00006 -0.00002 -3.14102 D85 0.00654 0.00000 -0.00001 0.00006 0.00004 0.00659 D86 3.13901 0.00000 -0.00004 0.00007 0.00003 3.13905 D87 -3.11703 -0.00000 0.00006 -0.00009 -0.00003 -3.11705 D88 0.01544 -0.00000 0.00003 -0.00007 -0.00004 0.01541 D89 3.13954 -0.00000 -0.00001 -0.00007 -0.00009 3.13945 D90 0.00113 -0.00000 0.00001 -0.00006 -0.00005 0.00108 D91 0.00703 -0.00000 0.00001 -0.00009 -0.00008 0.00696 D92 -3.13137 -0.00000 0.00004 -0.00008 -0.00004 -3.13142 D93 3.14056 0.00000 0.00002 0.00005 0.00007 3.14063 D94 0.00198 0.00000 -0.00002 0.00009 0.00007 0.00205 D95 -0.00422 0.00000 -0.00000 0.00004 0.00004 -0.00419 D96 3.14039 0.00000 -0.00004 0.00008 0.00004 3.14042 D97 -0.00032 -0.00000 -0.00000 -0.00001 -0.00001 -0.00033 D98 -3.13465 0.00000 -0.00004 0.00006 0.00001 -3.13463 D99 3.13824 -0.00000 0.00004 -0.00005 -0.00001 3.13823 D100 0.00392 0.00000 -0.00000 0.00001 0.00001 0.00393 D101 -3.12584 0.00000 0.00003 -0.00010 -0.00007 -3.12591 D102 0.01390 0.00000 -0.00003 0.00007 0.00004 0.01394 D103 -0.00021 -0.00000 -0.00017 0.00019 0.00002 -0.00019 D104 3.13954 0.00000 -0.00024 0.00036 0.00013 3.13967 D105 -0.01301 0.00000 -0.00022 0.00043 0.00020 -0.01280 D106 3.12547 0.00000 0.00004 0.00001 0.00005 3.12552 D107 -3.13835 0.00000 -0.00002 0.00013 0.00012 -3.13823 D108 0.00013 0.00000 0.00025 -0.00029 -0.00004 0.00009 D109 3.14150 0.00000 0.00005 -0.00004 0.00001 3.14151 D110 0.00022 -0.00000 0.00001 -0.00003 -0.00001 0.00020 D111 0.00177 -0.00000 0.00011 -0.00021 -0.00010 0.00167 D112 -3.13952 -0.00000 0.00007 -0.00020 -0.00012 -3.13964 D113 -3.14142 0.00000 0.00005 -0.00005 0.00000 -3.14141 D114 -0.00013 -0.00000 0.00000 -0.00003 -0.00003 -0.00015 D115 -0.00013 0.00000 0.00009 -0.00006 0.00003 -0.00011 D116 3.14116 0.00000 0.00004 -0.00004 -0.00000 3.14115 D117 0.00004 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 D118 -3.14090 -0.00000 -0.00001 -0.00006 -0.00006 -3.14096 D119 -3.14124 -0.00000 0.00003 -0.00005 -0.00002 -3.14126 D120 0.00100 -0.00000 0.00004 -0.00008 -0.00003 0.00097 D121 3.13847 -0.00000 0.00011 -0.00021 -0.00010 3.13837 D122 -0.00005 0.00000 -0.00015 0.00021 0.00005 0.00001 D123 -0.00375 -0.00000 0.00010 -0.00018 -0.00008 -0.00384 D124 3.14091 0.00000 -0.00017 0.00024 0.00007 3.14099 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006191 0.000006 NO RMS Displacement 0.001012 0.000004 NO Predicted change in Energy=-3.499559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976551 7.926060 6.669863 2 9 0 -1.999494 10.814769 2.821725 3 9 0 2.357539 9.390132 -0.063792 4 8 0 1.085695 8.421965 4.459269 5 7 0 1.126931 11.191627 5.093336 6 7 0 2.130908 10.913510 5.955526 7 7 0 2.719344 12.601599 4.578020 8 7 0 -0.490126 7.382218 6.489340 9 7 0 3.765345 4.254119 11.994854 10 6 0 3.058068 11.782206 5.607148 11 6 0 1.499617 12.197285 4.282782 12 6 0 -0.103254 10.428003 5.111608 13 6 0 -0.055848 9.191861 4.174599 14 6 0 -1.349219 8.335855 4.370620 15 6 0 -1.361987 7.112966 3.442678 16 6 0 -1.475171 7.878079 5.800706 17 6 0 -2.192531 7.231232 8.032601 18 6 0 -0.872966 7.015470 7.765141 19 6 0 2.984138 4.724240 11.282291 20 6 0 0.122377 6.433786 8.683092 21 6 0 -0.113525 6.375865 10.060736 22 6 0 0.818393 5.814239 10.915320 23 6 0 2.013995 5.304993 10.399806 24 6 0 2.264857 5.365418 9.026646 25 6 0 1.323913 5.926194 8.179856 26 6 0 0.064186 9.651622 2.724966 27 6 0 1.173469 9.302046 1.959335 28 6 0 1.274729 9.743422 0.651734 29 6 0 0.308120 10.531862 0.054376 30 6 0 -0.803794 10.888119 0.806892 31 6 0 -0.902198 10.445694 2.112520 32 1 0 4.010276 11.831941 6.116286 33 1 0 0.858276 12.598721 3.511549 34 1 0 0.928097 7.988396 5.319824 35 1 0 -2.207976 8.968302 4.136504 36 1 0 -2.742624 7.005918 8.933365 37 1 0 -1.026452 6.787986 10.475144 38 1 0 0.629283 5.775250 11.981666 39 1 0 3.192654 4.971189 8.628701 40 1 0 1.513385 5.968240 7.114562 41 1 0 1.951694 8.688176 2.391403 42 1 0 0.426826 10.856162 -0.972198 43 1 0 -1.595133 11.503161 0.395565 44 1 0 -0.928337 11.083255 4.832925 45 1 0 -0.247006 10.104253 6.141785 46 1 0 -0.475891 6.500178 3.615909 47 1 0 -2.249380 6.504075 3.627420 48 1 0 -1.372013 7.421350 2.395959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909933 0.000000 3 F 8.714249 5.416598 0.000000 4 O 4.651289 4.233846 4.797189 0.000000 5 N 5.476125 3.882882 5.599620 2.841614 0.000000 6 N 5.959973 5.185622 6.213231 3.088536 1.352291 7 N 7.660268 5.342730 5.656045 4.489126 2.188458 8 N 2.551601 5.245188 7.421890 2.772268 4.367528 9 N 9.343011 12.665773 13.182242 9.018676 10.135147 10 C 7.239880 5.854353 6.194539 4.061909 2.083764 11 C 6.631562 4.036064 5.244887 3.802042 1.344336 12 C 4.116275 2.998145 5.823868 2.421432 1.448037 13 C 4.044639 2.870863 4.881363 1.406022 2.498421 14 C 2.846518 2.994486 5.874994 2.438048 3.848256 15 C 3.699008 3.807275 5.596043 2.956025 5.055182 16 C 1.735477 4.215849 7.167168 2.941649 4.272108 17 C 1.718874 6.327102 9.534965 4.993326 5.944984 18 C 2.540449 6.335700 8.795873 4.091866 5.345879 19 C 8.188770 11.554752 12.284005 7.989423 9.142181 20 C 3.985389 7.619118 9.499680 4.766709 6.044214 21 C 4.700855 8.698506 10.848872 6.082851 7.028894 22 C 6.073326 9.922301 11.648900 6.967946 7.931393 23 C 6.759291 10.192792 11.238027 6.772535 7.974833 24 C 6.291556 9.294146 9.941980 5.620839 7.121131 25 C 4.977302 7.978268 9.001388 4.486467 6.106570 26 C 5.271230 2.370874 3.620085 2.358675 3.018314 27 C 6.426904 3.619357 2.345809 2.651777 3.659869 28 C 7.589076 4.071508 1.345091 4.034763 4.674074 29 C 7.832237 3.614324 2.348963 4.945641 5.147510 30 C 6.918750 2.344063 3.605008 4.794992 4.710989 31 C 5.605433 1.357662 4.059117 3.681635 3.682262 32 H 8.023598 6.928644 6.847433 4.788196 3.125717 33 H 6.820163 3.438778 5.032484 4.288961 2.134043 34 H 4.131921 4.774900 5.743822 0.976408 3.217378 35 H 2.845151 2.276301 6.218067 3.354240 4.120717 36 H 2.454551 7.239594 10.613433 6.056298 6.873095 37 H 4.424733 8.702678 11.370652 6.581930 7.279627 38 H 6.770766 10.780155 12.694381 7.987482 8.776895 39 H 7.115294 9.737904 9.786925 5.807864 7.447138 40 H 4.918368 7.365976 7.996918 3.640640 5.614131 41 H 6.570666 4.507711 2.585621 2.257630 3.774645 42 H 8.863948 4.503620 2.588842 5.988344 6.115014 43 H 7.353284 2.554143 4.505498 5.761449 5.438358 44 H 4.187769 2.294425 6.135266 3.358335 2.074533 45 H 3.531828 3.820843 6.767777 2.727094 2.041894 46 H 4.196794 4.644113 5.469950 2.615926 5.173154 47 H 3.436173 4.392456 6.571002 3.936115 5.959995 48 H 4.592988 3.477111 4.882216 3.361370 5.266456 6 7 8 9 10 6 N 0.000000 7 N 2.256862 0.000000 8 N 4.429988 6.418394 0.000000 9 N 9.137415 11.215346 7.629202 0.000000 10 C 1.317432 1.358397 5.720825 9.898239 0.000000 11 C 2.201064 1.318472 5.657990 11.300596 2.086865 12 C 2.437087 3.602262 3.365208 10.023073 3.474677 13 C 3.304191 4.414833 2.970090 10.006958 4.296342 14 C 4.611672 5.898542 2.477184 10.047303 5.729792 15 C 5.740980 6.933351 3.180376 10.373151 6.784071 16 C 4.716102 6.434326 1.300158 8.886146 5.985811 17 C 6.046944 8.056146 2.302745 7.749771 7.359550 18 C 5.243347 7.366633 1.381572 6.857803 6.544597 19 C 8.210328 10.347471 6.489047 1.157171 9.056909 20 C 5.616203 7.850973 2.467231 5.384231 6.832665 21 C 6.517702 8.766132 3.729536 4.825791 7.689081 22 C 7.233589 9.478567 4.874431 3.504839 8.295147 23 C 7.156867 9.361152 5.086966 2.591476 8.124897 24 C 6.342794 8.506418 4.253861 3.506667 7.314186 25 C 5.520163 7.712424 2.875515 4.828110 6.627142 26 C 4.037354 4.380187 4.430347 11.347355 4.670085 27 C 4.413961 4.487125 5.193673 11.528705 4.796816 28 C 5.498396 5.066736 6.539698 12.845311 5.647395 29 C 6.188035 5.528215 7.208759 13.926144 6.321301 30 C 5.926344 5.437823 6.684306 13.786134 6.225417 31 C 4.918057 4.882846 5.358288 12.561135 5.448156 32 H 2.097948 2.150614 6.339781 9.593797 1.080924 33 H 3.229947 2.144981 6.156081 12.249486 3.146000 34 H 3.226014 5.004047 1.935607 8.157870 4.360313 35 H 5.091030 6.137937 3.317003 10.938819 6.149152 36 H 6.920123 8.950629 3.344938 7.700571 8.217340 37 H 6.885914 9.088738 4.065389 5.629505 8.082260 38 H 8.060456 10.285007 5.831044 3.485527 9.089390 39 H 6.601844 8.651889 4.894159 3.489005 7.452372 40 H 5.116677 7.203460 2.530670 5.641524 6.201656 41 H 4.205616 4.548128 4.945816 10.732030 4.597619 42 H 7.134463 6.253569 8.281524 14.929071 7.146243 43 H 6.718946 6.108536 7.438905 14.691047 6.992191 44 H 3.263132 3.959283 4.078409 10.952671 4.120604 45 H 2.518742 4.181068 2.754882 9.196818 3.744980 46 H 5.634422 6.954317 3.005795 9.656066 6.659859 47 H 6.637026 7.922857 3.472276 10.547663 7.742545 48 H 6.093944 6.952379 4.187484 11.338545 6.996743 11 12 13 14 15 11 C 0.000000 12 C 2.527154 0.000000 13 C 3.385815 1.551863 0.000000 14 C 4.799398 2.545305 1.563323 0.000000 15 C 5.894476 3.919082 2.561936 1.535153 0.000000 16 C 5.459761 2.976428 2.526801 1.506840 2.481633 17 C 7.235660 4.807975 4.826351 3.916819 4.665960 18 C 6.678861 4.390795 4.277424 3.673283 4.351130 19 C 10.346175 8.952219 8.928631 8.921488 9.276548 20 C 7.380883 5.362851 5.288218 4.937700 5.488767 21 C 8.359181 6.396389 6.525317 6.143770 6.775002 22 C 9.230271 7.471233 7.590121 7.340993 7.891839 23 C 9.229640 7.661136 7.625299 7.539788 7.941514 24 C 8.352499 6.823873 6.600735 6.600274 6.883939 25 C 7.385434 5.631806 5.348870 5.240456 5.573450 26 C 3.311744 2.515326 1.525525 2.537151 2.998976 27 C 3.726551 3.582544 2.535894 3.621019 3.663458 28 C 4.388225 4.717834 3.805947 4.764080 4.654132 29 C 4.698160 5.074998 4.347909 5.118513 5.094968 30 C 4.370518 4.385549 3.844238 4.417205 4.637966 31 C 3.680601 3.103733 2.557455 3.122542 3.617707 32 H 3.130275 4.461115 5.222407 6.632809 7.634011 33 H 1.080402 2.862996 3.589144 4.876789 5.918431 34 H 4.372281 2.656825 1.930807 2.491562 3.087805 35 H 4.918737 2.740695 2.164044 1.091908 2.153918 36 H 8.159339 5.769122 5.885827 4.952671 5.662619 37 H 8.601563 6.547483 6.813043 6.305973 7.047962 38 H 10.063441 8.329611 8.549441 8.270381 8.869552 39 H 8.600572 7.280781 6.943044 7.076782 7.226811 40 H 6.842526 5.149255 4.636551 4.618367 4.802176 41 H 4.011924 3.827444 2.731980 3.864900 3.816667 42 H 5.528500 6.121846 5.430690 6.168629 6.058259 43 H 5.016945 5.061890 4.689627 5.088552 5.349119 44 H 2.727395 1.089855 2.184491 2.817637 4.228952 45 H 3.299601 1.089377 2.176883 2.734800 4.180449 46 H 6.066661 4.219452 2.780958 2.168409 1.091185 47 H 6.848147 4.712312 3.512148 2.172108 1.091945 48 H 5.883529 4.245522 2.833824 2.176264 1.091248 16 17 18 19 20 16 C 0.000000 17 C 2.431949 0.000000 18 C 2.228397 1.363576 0.000000 19 C 7.738212 6.606315 5.700643 0.000000 20 C 3.598096 2.533349 1.473668 4.227063 0.000000 21 C 4.717900 3.027746 2.501119 3.716932 1.398894 22 C 5.973203 4.402681 3.771906 2.452186 2.418908 23 C 6.320346 5.197010 4.266348 1.434306 2.792758 24 C 5.541477 4.933325 3.762978 2.452837 2.418608 25 C 4.159938 3.753690 2.486923 3.718353 1.398065 26 C 3.869787 6.254763 5.764627 10.297235 6.771789 27 C 4.878433 7.245881 6.566865 10.542881 7.385162 28 C 6.128080 8.532889 7.915484 11.879521 8.762667 29 C 6.575940 8.988853 8.556628 12.921130 9.554238 30 C 5.869349 8.216586 7.963632 12.730900 9.095790 31 C 4.530305 6.858942 6.612067 11.485789 7.766440 32 H 6.769250 7.956984 7.054302 8.846467 7.130521 33 H 5.741923 7.652273 7.229312 11.265486 8.080398 34 H 2.453388 4.203662 3.189042 7.101622 3.791776 35 H 2.120178 4.265820 4.331606 9.799611 5.703138 36 H 3.490080 1.079233 2.204645 6.596917 2.932269 37 H 4.820791 2.742667 2.723862 4.582070 2.157943 38 H 6.859657 5.067310 4.644780 2.671907 3.401649 39 H 6.183539 5.870549 4.631856 2.673202 3.401287 40 H 3.782218 4.021412 2.686004 4.591364 2.147539 41 H 4.901327 7.149853 6.297120 9.789107 6.929216 42 H 7.639293 10.054231 9.632315 13.939614 10.624252 43 H 6.509313 8.771008 8.658612 13.617794 9.865673 44 H 3.392459 5.164707 5.014762 9.866046 6.127426 45 H 2.565263 3.951519 3.545095 8.112314 4.479622 46 H 2.769569 4.794629 4.199920 8.596463 5.102811 47 H 2.685230 4.465156 4.390533 9.442171 5.584801 48 H 3.436793 5.699222 5.407579 10.257551 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383550 0.000000 23 C 2.405842 1.398051 0.000000 24 C 2.783352 2.420906 1.397194 0.000000 25 C 2.409593 2.784034 2.406300 1.384521 0.000000 26 C 8.035900 9.076136 9.033167 7.932570 6.724698 27 C 8.709281 9.617720 9.376804 8.163029 7.079117 28 C 10.089450 10.999451 10.736437 9.501917 8.440751 29 C 10.843307 11.852275 11.715719 10.536725 9.395075 30 C 10.318455 11.426113 11.451429 10.367314 9.138295 31 C 8.964354 10.094558 10.178904 9.145741 7.886319 32 H 7.895136 8.332561 8.058209 7.302917 6.808283 33 H 9.086263 10.042241 10.098625 9.204099 8.156747 34 H 5.114829 6.004046 5.846883 4.733653 3.548116 35 H 6.797350 8.065939 8.394868 7.543242 6.170685 36 H 2.929180 4.246068 5.260135 5.270182 4.274377 37 H 1.083981 2.131993 3.383676 3.867114 3.396358 38 H 2.145339 1.083687 2.154263 3.402236 3.867694 39 H 3.867126 3.402422 2.153480 1.083782 2.146087 40 H 3.390123 3.866845 3.388707 2.141068 1.082829 41 H 8.272277 9.066479 8.693924 7.427330 6.444288 42 H 11.920179 12.918491 12.753708 11.554372 10.434053 43 H 11.040826 12.200581 12.309668 11.272398 10.010923 44 H 7.081909 8.234630 8.546098 7.776725 6.547508 45 H 5.410810 6.505838 6.802629 6.090028 4.906903 46 H 6.456203 7.444937 7.324566 6.170532 4.939470 47 H 6.779813 7.937291 8.091933 7.129272 5.816102 48 H 7.837450 8.942046 8.944584 7.837071 6.554157 26 27 28 29 30 26 C 0.000000 27 C 1.392445 0.000000 28 C 2.402526 1.383795 0.000000 29 C 2.822476 2.426962 1.383042 0.000000 30 C 2.441581 2.784479 2.377953 1.389083 0.000000 31 C 1.392673 2.374825 2.714054 2.389194 1.382059 32 H 5.641496 5.632769 6.458054 7.221005 7.228813 33 H 3.151933 3.657428 4.062598 4.065294 3.606079 34 H 3.200930 3.616458 4.999134 5.880351 5.636878 35 H 2.760813 4.035545 4.987351 5.043731 4.091912 36 H 7.309046 8.321363 9.603045 10.028746 9.212497 37 H 8.333977 9.147631 10.513298 11.153031 10.504083 38 H 10.051473 10.638682 12.022078 12.844795 12.372175 39 H 8.157687 8.204503 9.491293 10.618882 10.590673 40 H 5.910671 6.148672 7.488465 8.492675 8.328338 41 H 2.145269 1.081274 2.144359 3.400324 3.865636 42 H 3.905310 3.400977 2.143428 1.083106 2.163471 43 H 3.406999 3.867226 3.376153 2.163840 1.083367 44 H 2.734624 3.980932 4.912333 4.966628 4.032683 45 H 3.460689 4.489339 5.708461 6.127606 5.420843 46 H 3.319196 3.648985 4.729655 5.436327 5.220356 47 H 4.009247 4.725151 5.636259 5.960748 5.409708 48 H 2.673018 3.194861 3.929323 4.240417 3.855709 31 32 33 34 35 31 C 0.000000 32 H 6.487236 0.000000 33 H 3.113210 4.160254 0.000000 34 H 4.435662 4.990694 4.952760 0.000000 35 H 2.825643 7.126474 4.792955 3.492193 0.000000 36 H 7.857681 8.765163 8.581493 5.243771 5.210247 37 H 9.128404 8.355223 9.263288 5.642568 6.806477 38 H 11.025359 9.083904 10.879113 7.026197 8.932648 39 H 9.444503 7.351915 9.477014 5.018009 8.082298 40 H 7.134638 6.450892 7.574572 2.764900 5.631849 41 H 3.363235 5.291104 4.212203 3.180109 4.519591 42 H 3.383825 8.002492 4.829767 6.932886 6.050210 43 H 2.132212 8.015944 4.114465 6.555043 4.560232 44 H 2.794239 5.157272 2.689732 3.641644 2.568172 45 H 4.096442 4.594563 3.789744 2.556039 3.026043 46 H 4.243702 7.403059 6.243646 2.662574 3.059865 47 H 4.432401 8.588592 6.842197 3.894072 2.516604 48 H 3.073714 7.890702 5.746643 3.763115 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.317288 0.000000 38 H 4.709188 2.456970 0.000000 39 H 6.281757 4.950855 4.296483 0.000000 40 H 4.743251 4.291418 4.950514 2.471168 0.000000 41 H 8.225806 8.821958 10.109751 7.366129 5.467942 42 H 11.090084 12.235347 13.916151 11.595688 9.511471 43 H 9.717816 11.142450 13.114677 11.548770 9.243546 44 H 6.060521 7.091798 9.039115 8.291431 6.109931 45 H 4.860114 5.512093 7.322047 6.660657 4.599116 46 H 5.802516 6.887312 8.469524 6.397196 4.059649 47 H 5.352401 6.961860 8.866303 7.548396 5.158069 48 H 6.692446 8.111338 9.929784 8.104723 5.718589 41 42 43 44 45 41 H 0.000000 42 H 4.282429 0.000000 43 H 4.948484 2.525411 0.000000 44 H 4.471243 5.965526 4.506784 0.000000 45 H 4.572190 7.185275 6.065759 1.770811 0.000000 46 H 3.489974 6.390635 6.054184 4.763447 4.407016 47 H 4.893573 6.874534 5.988638 4.916024 4.826263 48 H 3.556950 5.135975 4.551103 4.420996 4.742870 46 47 48 46 H 0.000000 47 H 1.773531 0.000000 48 H 1.771967 1.768520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302894 0.0724431 0.0654523 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4936759494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000201 0.000314 -0.000370 Rot= 1.000000 -0.000011 0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3291 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365168 A.U. after 7 cycles NFock= 7 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 -0.000009217 0.000024119 0.000006364 2 9 0.000005681 -0.000012125 -0.000003233 3 9 0.000014260 -0.000004555 -0.000006103 4 8 0.000009487 -0.000010711 -0.000011367 5 7 0.000008642 0.000036593 -0.000017256 6 7 0.000004681 -0.000006782 0.000015121 7 7 0.000007191 0.000025343 -0.000016406 8 7 -0.000010447 -0.000003302 0.000013463 9 7 0.000032923 0.000024855 0.000014250 10 6 -0.000026007 -0.000029624 0.000007707 11 6 0.000015241 -0.000005610 0.000000003 12 6 -0.000009778 -0.000028388 0.000009683 13 6 0.000008713 0.000030862 -0.000019449 14 6 -0.000045147 -0.000026833 -0.000015983 15 6 0.000023207 0.000006162 -0.000000683 16 6 0.000015563 -0.000000600 -0.000011085 17 6 0.000000185 -0.000009856 -0.000024852 18 6 0.000010001 0.000004711 0.000007510 19 6 -0.000052522 -0.000057746 -0.000017161 20 6 0.000001833 0.000000171 0.000004221 21 6 -0.000007019 -0.000000689 -0.000017265 22 6 0.000023780 -0.000009246 0.000014103 23 6 0.000006542 0.000031734 0.000001927 24 6 0.000017700 -0.000007827 0.000010922 25 6 -0.000014761 0.000005114 0.000000536 26 6 -0.000018839 0.000002433 0.000016673 27 6 -0.000003505 0.000009381 -0.000008326 28 6 -0.000001545 0.000001200 0.000021675 29 6 -0.000013961 -0.000001602 0.000002789 30 6 0.000003531 0.000003557 -0.000013382 31 6 0.000004116 -0.000000680 0.000030812 32 1 -0.000000889 0.000000761 -0.000002185 33 1 -0.000007149 -0.000000133 0.000006637 34 1 0.000012386 0.000001270 0.000011824 35 1 -0.000003235 -0.000003481 0.000002932 36 1 0.000001609 -0.000001176 -0.000003927 37 1 0.000001881 -0.000004364 -0.000003019 38 1 0.000002280 -0.000000212 -0.000006115 39 1 -0.000006191 0.000002817 0.000003090 40 1 -0.000005943 0.000000685 0.000001273 41 1 0.000006345 -0.000005407 -0.000003245 42 1 0.000000349 0.000002089 -0.000001670 43 1 0.000004066 0.000000386 -0.000000147 44 1 0.000008458 0.000002548 -0.000001718 45 1 0.000002894 0.000009619 -0.000000780 46 1 -0.000008666 -0.000003892 -0.000005205 47 1 -0.000006748 0.000001245 -0.000000613 48 1 -0.000001979 0.000007186 0.000007664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057746 RMS 0.000014200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069594 RMS 0.000008831 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.07D-07 DEPred=-3.50D-07 R= 5.92D-01 Trust test= 5.92D-01 RLast= 5.43D-03 DXMaxT set to 1.71D-01 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00301 0.00329 0.00762 0.00966 Eigenvalues --- 0.01071 0.01114 0.01293 0.01570 0.01615 Eigenvalues --- 0.01806 0.01812 0.01970 0.02115 0.02125 Eigenvalues --- 0.02146 0.02181 0.02183 0.02212 0.02213 Eigenvalues --- 0.02225 0.02228 0.02238 0.02243 0.02248 Eigenvalues --- 0.02263 0.02272 0.02278 0.02292 0.02302 Eigenvalues --- 0.02322 0.02400 0.02485 0.02530 0.02572 Eigenvalues --- 0.03111 0.04409 0.04561 0.04764 0.05127 Eigenvalues --- 0.05424 0.05549 0.05618 0.05856 0.06097 Eigenvalues --- 0.06971 0.08027 0.08322 0.09617 0.12754 Eigenvalues --- 0.15594 0.15865 0.15971 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16022 0.16110 0.16323 0.17295 Eigenvalues --- 0.18752 0.19212 0.20830 0.22033 0.22037 Eigenvalues --- 0.22353 0.22906 0.23188 0.23512 0.23672 Eigenvalues --- 0.23805 0.24319 0.24671 0.24875 0.24992 Eigenvalues --- 0.24994 0.25016 0.25169 0.25360 0.25857 Eigenvalues --- 0.26323 0.27834 0.28977 0.29598 0.30491 Eigenvalues --- 0.30713 0.32790 0.33313 0.34572 0.34652 Eigenvalues --- 0.34698 0.34746 0.34945 0.35042 0.35395 Eigenvalues --- 0.35472 0.35533 0.35575 0.35597 0.35614 Eigenvalues --- 0.35654 0.35839 0.35931 0.36094 0.36273 Eigenvalues --- 0.38573 0.39893 0.40314 0.42181 0.42791 Eigenvalues --- 0.43361 0.43520 0.44585 0.46082 0.46580 Eigenvalues --- 0.47008 0.47082 0.47226 0.47338 0.47671 Eigenvalues --- 0.48215 0.48570 0.49185 0.50604 0.52287 Eigenvalues --- 0.52434 0.53202 0.54079 0.55978 0.60102 Eigenvalues --- 0.64380 0.65111 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.28853072D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89777 0.28954 -0.05933 -0.07749 -0.03999 RFO-DIIS coefs: -0.03181 0.00979 0.00521 0.00438 0.00194 Iteration 1 RMS(Cart)= 0.00075673 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27958 0.00000 -0.00002 0.00001 -0.00000 3.27957 R2 3.24820 -0.00000 0.00000 -0.00001 -0.00001 3.24819 R3 2.56561 -0.00001 0.00002 -0.00003 -0.00001 2.56560 R4 2.54185 0.00002 -0.00003 0.00004 0.00001 2.54186 R5 2.65700 0.00002 -0.00007 0.00010 0.00003 2.65703 R6 1.84514 0.00001 -0.00002 0.00002 -0.00000 1.84514 R7 2.55546 -0.00000 0.00002 -0.00004 -0.00002 2.55544 R8 2.54043 -0.00000 -0.00000 0.00002 0.00002 2.54045 R9 2.73639 0.00001 -0.00002 0.00005 0.00003 2.73642 R10 2.48959 -0.00001 0.00001 -0.00003 -0.00002 2.48957 R11 2.56700 0.00002 -0.00001 0.00005 0.00004 2.56704 R12 2.49155 -0.00000 0.00002 -0.00003 -0.00001 2.49154 R13 2.45694 0.00001 0.00001 0.00001 0.00003 2.45697 R14 2.61079 -0.00000 0.00000 -0.00001 -0.00001 2.61078 R15 2.18674 0.00002 -0.00000 0.00002 0.00002 2.18676 R16 2.04265 -0.00000 0.00001 -0.00002 -0.00001 2.04264 R17 2.04166 0.00000 0.00000 -0.00001 -0.00001 2.04166 R18 2.93260 0.00000 0.00002 -0.00000 0.00002 2.93262 R19 2.05953 -0.00000 -0.00001 -0.00001 -0.00002 2.05951 R20 2.05862 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R21 2.95425 0.00003 0.00001 0.00009 0.00011 2.95436 R22 2.88282 -0.00004 0.00005 -0.00009 -0.00004 2.88279 R23 2.90102 -0.00001 -0.00000 -0.00002 -0.00002 2.90100 R24 2.84752 -0.00000 0.00003 -0.00006 -0.00003 2.84749 R25 2.06341 -0.00000 -0.00000 -0.00002 -0.00002 2.06339 R26 2.06204 -0.00001 -0.00000 -0.00001 -0.00001 2.06203 R27 2.06348 0.00000 -0.00001 0.00001 -0.00000 2.06347 R28 2.06216 -0.00001 0.00001 -0.00002 -0.00001 2.06215 R29 2.57678 -0.00000 -0.00000 0.00001 0.00001 2.57679 R30 2.03945 -0.00000 0.00001 -0.00001 -0.00000 2.03945 R31 2.78483 0.00001 -0.00001 0.00004 0.00003 2.78486 R32 2.71045 -0.00000 -0.00001 -0.00001 -0.00003 2.71042 R33 2.64353 -0.00001 0.00002 -0.00000 0.00001 2.64354 R34 2.64196 -0.00001 0.00002 -0.00001 0.00002 2.64197 R35 2.61453 0.00002 -0.00003 0.00004 0.00001 2.61454 R36 2.04843 -0.00000 0.00000 -0.00002 -0.00001 2.04841 R37 2.64193 -0.00002 0.00003 -0.00002 0.00001 2.64194 R38 2.04787 -0.00001 0.00001 -0.00002 -0.00001 2.04786 R39 2.64031 -0.00001 0.00001 -0.00001 0.00001 2.64032 R40 2.61637 0.00002 -0.00002 0.00004 0.00001 2.61638 R41 2.04805 -0.00001 0.00001 -0.00002 -0.00001 2.04804 R42 2.04625 -0.00000 0.00000 -0.00001 -0.00001 2.04624 R43 2.63134 0.00000 0.00000 0.00001 0.00001 2.63135 R44 2.63177 -0.00002 0.00001 -0.00005 -0.00004 2.63173 R45 2.61499 -0.00001 0.00002 -0.00003 -0.00001 2.61498 R46 2.04331 0.00001 -0.00001 0.00002 0.00001 2.04332 R47 2.61357 0.00001 0.00000 0.00002 0.00002 2.61359 R48 2.62499 -0.00000 -0.00000 -0.00001 -0.00001 2.62497 R49 2.04677 0.00000 0.00000 0.00001 0.00001 2.04678 R50 2.61171 0.00001 -0.00001 0.00003 0.00001 2.61172 R51 2.04727 -0.00000 0.00000 -0.00001 -0.00001 2.04726 A1 1.56207 -0.00001 0.00005 -0.00008 -0.00003 1.56205 A2 1.86559 0.00002 -0.00010 0.00023 0.00012 1.86572 A3 1.90970 0.00001 -0.00008 0.00012 0.00004 1.90973 A4 2.11090 -0.00002 0.00012 -0.00017 -0.00005 2.11085 A5 2.26220 0.00001 -0.00003 0.00005 0.00002 2.26223 A6 1.79085 -0.00001 0.00015 -0.00020 -0.00005 1.79080 A7 1.78785 -0.00002 0.00012 -0.00017 -0.00004 1.78780 A8 1.96103 0.00000 -0.00000 -0.00001 -0.00002 1.96101 A9 2.00711 0.00002 -0.00017 0.00023 0.00006 2.00716 A10 2.12438 -0.00001 0.00008 -0.00011 -0.00003 2.12436 A11 2.15167 -0.00001 0.00009 -0.00012 -0.00003 2.15164 A12 1.92927 0.00000 -0.00002 0.00002 0.00000 1.92928 A13 2.14574 -0.00001 -0.00002 -0.00004 -0.00005 2.14569 A14 2.20814 0.00001 0.00004 0.00001 0.00005 2.20819 A15 1.96762 -0.00000 -0.00005 0.00003 -0.00002 1.96760 A16 1.89956 -0.00001 0.00001 -0.00005 -0.00005 1.89952 A17 1.85538 -0.00000 0.00008 -0.00003 0.00006 1.85544 A18 1.92585 0.00000 -0.00003 0.00002 -0.00001 1.92584 A19 1.91589 0.00001 0.00003 0.00003 0.00006 1.91595 A20 1.89715 -0.00000 -0.00003 0.00000 -0.00003 1.89712 A21 1.91636 -0.00000 0.00002 0.00001 0.00003 1.91639 A22 1.92462 0.00001 -0.00004 0.00008 0.00005 1.92467 A23 1.86872 -0.00000 -0.00000 0.00005 0.00005 1.86877 A24 1.91259 0.00001 0.00004 -0.00002 0.00002 1.91261 A25 1.91357 -0.00000 -0.00000 -0.00010 -0.00010 1.91347 A26 1.92759 -0.00001 -0.00002 -0.00002 -0.00005 1.92754 A27 1.94687 -0.00000 -0.00006 0.00005 -0.00002 1.94685 A28 1.93318 0.00000 0.00003 -0.00012 -0.00009 1.93309 A29 1.88245 0.00000 -0.00001 0.00007 0.00006 1.88250 A30 1.90813 0.00001 0.00003 0.00009 0.00012 1.90825 A31 1.90207 -0.00000 -0.00002 -0.00001 -0.00003 1.90204 A32 1.88990 -0.00000 0.00003 -0.00008 -0.00004 1.88985 A33 1.92265 0.00002 -0.00005 0.00015 0.00010 1.92275 A34 1.92697 -0.00000 0.00001 -0.00005 -0.00004 1.92693 A35 1.93345 -0.00001 0.00003 -0.00010 -0.00007 1.93338 A36 1.89644 -0.00000 0.00001 -0.00000 0.00000 1.89645 A37 1.89488 0.00000 -0.00001 0.00003 0.00003 1.89490 A38 1.88851 0.00000 0.00001 -0.00003 -0.00002 1.88849 A39 1.98310 0.00000 -0.00003 0.00006 0.00003 1.98313 A40 2.14031 -0.00003 0.00010 -0.00011 -0.00001 2.14030 A41 2.15941 0.00002 -0.00006 0.00004 -0.00002 2.15939 A42 1.92822 0.00002 -0.00006 0.00009 0.00004 1.92825 A43 2.11018 -0.00001 0.00003 -0.00005 -0.00002 2.11016 A44 2.24456 -0.00001 0.00003 -0.00005 -0.00001 2.24455 A45 1.99028 -0.00001 0.00004 -0.00006 -0.00002 1.99026 A46 2.08614 0.00001 -0.00003 0.00005 0.00002 2.08616 A47 2.20669 0.00000 -0.00001 0.00001 -0.00000 2.20669 A48 2.11284 0.00001 -0.00000 0.00002 0.00002 2.11285 A49 2.09390 0.00000 -0.00002 0.00001 -0.00001 2.09389 A50 2.07645 -0.00001 0.00002 -0.00003 -0.00001 2.07644 A51 2.10774 0.00001 -0.00001 0.00002 0.00001 2.10775 A52 2.09760 -0.00000 0.00002 -0.00001 0.00000 2.09761 A53 2.07770 -0.00000 -0.00000 -0.00001 -0.00001 2.07769 A54 2.08994 0.00000 -0.00001 -0.00001 -0.00001 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0.00033 -1.11066 D62 0.98071 -0.00000 -0.00005 0.00029 0.00024 0.98095 D63 2.38425 -0.00001 -0.00068 0.00003 -0.00065 2.38360 D64 -0.78817 -0.00000 -0.00043 -0.00023 -0.00066 -0.78883 D65 -1.74672 -0.00000 -0.00072 0.00007 -0.00065 -1.74737 D66 1.36405 -0.00000 -0.00047 -0.00019 -0.00066 1.36339 D67 0.32346 -0.00000 -0.00071 0.00006 -0.00064 0.32282 D68 -2.84896 -0.00000 -0.00045 -0.00020 -0.00065 -2.84961 D69 -0.01221 -0.00001 -0.00020 0.00028 0.00008 -0.01212 D70 -3.14006 -0.00001 -0.00009 0.00013 0.00004 -3.14002 D71 3.10623 -0.00000 -0.00009 0.00010 0.00001 3.10624 D72 -0.02163 0.00000 0.00002 -0.00005 -0.00003 -0.02166 D73 2.84517 0.00000 0.00016 0.00007 0.00024 2.84540 D74 -0.29878 0.00000 0.00015 0.00010 0.00025 -0.29854 D75 -0.31084 0.00000 0.00005 0.00023 0.00028 -0.31056 D76 2.82840 0.00000 0.00004 0.00025 0.00029 2.82868 D77 3.12828 0.00000 -0.00002 0.00006 0.00004 3.12832 D78 -0.03147 0.00000 -0.00001 0.00007 0.00006 -0.03141 D79 -0.01098 0.00000 -0.00001 0.00004 0.00003 -0.01095 D80 3.11245 0.00000 -0.00000 0.00005 0.00005 3.11250 D81 -3.13146 -0.00000 0.00002 -0.00005 -0.00003 -3.13149 D82 0.00288 -0.00000 0.00001 -0.00005 -0.00004 0.00284 D83 0.00782 -0.00000 0.00000 -0.00003 -0.00002 0.00780 D84 -3.14102 -0.00000 -0.00000 -0.00003 -0.00003 -3.14105 D85 0.00659 -0.00000 0.00000 -0.00003 -0.00003 0.00656 D86 3.13905 -0.00000 0.00002 -0.00001 0.00000 3.13905 D87 -3.11705 -0.00000 -0.00001 -0.00004 -0.00005 -3.11710 D88 0.01541 -0.00000 0.00001 -0.00003 -0.00002 0.01539 D89 3.13945 0.00000 0.00004 0.00002 0.00005 3.13951 D90 0.00108 0.00000 0.00001 0.00001 0.00002 0.00110 D91 0.00696 0.00000 0.00002 0.00000 0.00002 0.00698 D92 -3.13142 0.00000 -0.00000 -0.00000 -0.00001 -3.13143 D93 3.14063 -0.00000 -0.00004 -0.00001 -0.00005 3.14058 D94 0.00205 -0.00000 -0.00002 -0.00000 -0.00003 0.00202 D95 -0.00419 -0.00000 -0.00002 -0.00000 -0.00002 -0.00420 D96 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14043 D97 -0.00033 0.00000 0.00001 0.00001 0.00002 -0.00031 D98 -3.13463 0.00000 0.00001 0.00001 0.00002 -3.13461 D99 3.13823 -0.00000 -0.00001 0.00001 -0.00000 3.13823 D100 0.00393 -0.00000 -0.00000 0.00001 0.00000 0.00393 D101 -3.12591 0.00000 -0.00008 0.00008 -0.00000 -3.12591 D102 0.01394 0.00000 -0.00011 0.00015 0.00004 0.01399 D103 -0.00019 0.00000 0.00007 -0.00008 -0.00001 -0.00019 D104 3.13967 0.00000 0.00004 -0.00000 0.00004 3.13971 D105 -0.01280 -0.00001 0.00002 -0.00009 -0.00007 -0.01288 D106 3.12552 0.00000 0.00006 -0.00003 0.00004 3.12555 D107 -3.13823 -0.00001 -0.00014 0.00007 -0.00007 -3.13830 D108 0.00009 0.00000 -0.00009 0.00013 0.00004 0.00013 D109 3.14151 -0.00000 -0.00003 0.00004 0.00000 3.14152 D110 0.00020 -0.00000 0.00001 -0.00006 -0.00005 0.00015 D111 0.00167 -0.00000 -0.00000 -0.00004 -0.00004 0.00163 D112 -3.13964 -0.00000 0.00004 -0.00013 -0.00010 -3.13974 D113 -3.14141 0.00000 -0.00003 0.00005 0.00002 -3.14139 D114 -0.00015 -0.00000 0.00003 -0.00005 -0.00002 -0.00018 D115 -0.00011 0.00000 -0.00007 0.00015 0.00007 -0.00003 D116 3.14115 0.00000 -0.00001 0.00004 0.00003 3.14118 D117 0.00000 -0.00000 0.00005 -0.00009 -0.00004 -0.00004 D118 -3.14096 -0.00000 0.00008 -0.00011 -0.00003 -3.14099 D119 -3.14126 0.00000 -0.00001 0.00001 0.00000 -3.14125 D120 0.00097 0.00000 0.00001 0.00000 0.00001 0.00098 D121 3.13837 0.00001 0.00007 0.00002 0.00009 3.13846 D122 0.00001 -0.00000 0.00003 -0.00004 -0.00001 -0.00001 D123 -0.00384 0.00000 0.00005 0.00003 0.00008 -0.00375 D124 3.14099 -0.00000 0.00001 -0.00003 -0.00002 3.14096 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003375 0.000006 NO RMS Displacement 0.000757 0.000004 NO Predicted change in Energy=-1.122169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976194 7.927181 6.670227 2 9 0 -1.999725 10.813781 2.821734 3 9 0 2.358106 9.390934 -0.063473 4 8 0 1.086051 8.422021 4.459491 5 7 0 1.126854 11.192123 5.092812 6 7 0 2.131297 10.914206 5.954505 7 7 0 2.718486 12.602801 4.577003 8 7 0 -0.490066 7.381931 6.489427 9 7 0 3.765427 4.253856 11.994794 10 6 0 3.057966 11.783289 5.605813 11 6 0 1.498774 12.198090 4.282274 12 6 0 -0.103080 10.428079 5.111615 13 6 0 -0.055553 9.191827 4.174741 14 6 0 -1.348955 8.335754 4.370724 15 6 0 -1.361569 7.112804 3.442877 16 6 0 -1.474958 7.878250 5.800876 17 6 0 -2.192314 7.232212 8.032966 18 6 0 -0.872917 7.015607 7.765344 19 6 0 2.983427 4.722791 11.282302 20 6 0 0.122230 6.433502 8.683265 21 6 0 -0.113613 6.375681 10.060929 22 6 0 0.818140 5.813702 10.915474 23 6 0 2.013499 5.303963 10.399878 24 6 0 2.264323 5.364265 9.026703 25 6 0 1.323537 5.925407 8.179968 26 6 0 0.064442 9.651572 2.725120 27 6 0 1.173923 9.302430 1.959569 28 6 0 1.275100 9.743809 0.651967 29 6 0 0.308162 10.531797 0.054521 30 6 0 -0.803929 10.887643 0.806956 31 6 0 -0.902211 10.445230 2.112604 32 1 0 4.010400 11.833254 6.114500 33 1 0 0.856856 12.599429 3.511476 34 1 0 0.928579 7.988455 5.320067 35 1 0 -2.207746 8.968092 4.136485 36 1 0 -2.742396 7.007373 8.933852 37 1 0 -1.026360 6.788135 10.475387 38 1 0 0.629066 5.774795 11.981825 39 1 0 3.191926 4.969653 8.628699 40 1 0 1.512935 5.967358 7.114661 41 1 0 1.952361 8.688848 2.391676 42 1 0 0.426791 10.856102 -0.972066 43 1 0 -1.595490 11.502339 0.395550 44 1 0 -0.928431 11.083033 4.833064 45 1 0 -0.246467 10.104474 6.141881 46 1 0 -0.475624 6.499875 3.616339 47 1 0 -2.249112 6.504069 3.627402 48 1 0 -1.371306 7.421185 2.396159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908854 0.000000 3 F 8.714358 5.416605 0.000000 4 O 4.651242 4.233767 4.797303 0.000000 5 N 5.475682 3.882838 5.598887 2.841870 0.000000 6 N 5.959954 5.185526 6.211912 3.088461 1.352279 7 N 7.659790 5.342572 5.655084 4.489719 2.188461 8 N 2.551631 5.244868 7.422175 2.772467 4.368355 9 N 9.343114 12.665489 13.182257 9.018505 10.136023 10 C 7.239726 5.854168 6.193058 4.062096 2.083709 11 C 6.630862 4.035962 5.244434 3.802689 1.344346 12 C 4.115647 2.998263 5.823627 2.421480 1.448051 13 C 4.044369 2.870743 4.881378 1.406039 2.498424 14 C 2.846499 2.993909 5.875185 2.438150 3.848361 15 C 3.699460 3.806611 5.596458 2.956078 5.055232 16 C 1.735476 4.215212 7.167369 2.941728 4.272299 17 C 1.718868 6.326268 9.535131 4.993300 5.944937 18 C 2.540477 6.335226 8.796138 4.091970 5.346475 19 C 8.188799 11.554790 12.284510 7.989686 9.143790 20 C 3.985428 7.618864 9.500051 4.766909 6.045254 21 C 4.700892 8.698281 10.849178 6.082994 7.029869 22 C 6.073376 9.922187 11.649265 6.968129 7.932599 23 C 6.759335 10.192759 11.238496 6.772787 7.976310 24 C 6.291624 9.294136 9.942542 5.621176 7.122729 25 C 4.977360 7.978154 9.001917 4.486806 6.107988 26 C 5.270945 2.370833 3.620093 2.358713 3.017944 27 C 6.426903 3.619331 2.345809 2.651877 3.659285 28 C 7.589011 4.071512 1.345094 4.034861 4.673403 29 C 7.831896 3.614323 2.348991 4.945708 5.146908 30 C 6.918166 2.344081 3.605031 4.795032 4.710540 31 C 5.604811 1.357658 4.059127 3.681635 3.681928 32 H 8.023636 6.928437 6.845608 4.788255 3.125657 33 H 6.819083 3.438654 5.032738 4.289756 2.134019 34 H 4.132063 4.774841 5.743953 0.976406 3.217833 35 H 2.844971 2.275612 6.218155 3.354345 4.120732 36 H 2.454528 7.238666 10.613592 6.056248 6.872904 37 H 4.424763 8.702394 11.370872 6.582011 7.280354 38 H 6.770801 10.780036 12.694693 7.987625 8.778026 39 H 7.115356 9.737963 9.787585 5.808257 7.448903 40 H 4.918405 7.365855 7.997549 3.641089 5.615612 41 H 6.570905 4.507691 2.585596 2.257775 3.774120 42 H 8.863607 4.503631 2.588869 5.988422 6.114389 43 H 7.352528 2.554190 4.505514 5.761479 5.437983 44 H 4.186634 2.294693 6.135193 3.358375 2.074504 45 H 3.531454 3.821048 6.767522 2.727030 2.041944 46 H 4.197176 4.643713 5.470764 2.616176 5.173500 47 H 3.436957 4.391459 6.571378 3.936270 5.960069 48 H 4.593403 3.476454 4.882439 3.361193 5.266186 6 7 8 9 10 6 N 0.000000 7 N 2.256912 0.000000 8 N 4.431101 6.419475 0.000000 9 N 9.138694 11.217156 7.629097 0.000000 10 C 1.317424 1.358417 5.721998 9.900098 0.000000 11 C 2.201090 1.318466 5.658834 11.301837 2.086838 12 C 2.437052 3.602284 3.365583 10.023199 3.474627 13 C 3.304007 4.414957 2.970235 10.006831 4.296236 14 C 4.611825 5.898670 2.477170 10.047150 5.729912 15 C 5.740997 6.933480 3.180159 10.372798 6.784099 16 C 4.716536 6.434611 1.300172 8.886083 5.986216 17 C 6.047371 8.056231 2.302732 7.749926 7.359946 18 C 5.244379 7.367525 1.381568 6.857824 6.545701 19 C 8.212501 10.350158 6.489054 1.157181 9.059730 20 C 5.617757 7.852527 2.467255 5.384232 6.834433 21 C 6.519245 8.767625 3.729595 4.825860 7.690852 22 C 7.235382 9.480475 4.874488 3.504932 8.297307 23 C 7.158914 9.363542 5.086984 2.591473 8.127462 24 C 6.344915 8.508965 4.253869 3.506549 7.316845 25 C 5.522072 7.714585 2.875508 4.828023 6.629426 26 C 4.036715 4.379860 4.430436 11.347224 4.669454 27 C 4.412924 4.486545 5.193919 11.528648 4.795766 28 C 5.497255 5.065877 6.539895 12.845273 5.646121 29 C 6.187072 5.527346 7.208804 13.926067 6.320166 30 C 5.925666 5.437134 6.684236 13.786002 6.224584 31 C 4.917551 4.882399 5.358195 12.560956 5.447560 32 H 2.097921 2.150614 6.341060 9.596100 1.080921 33 H 3.229949 2.145000 6.156678 12.250513 3.145985 34 H 3.226308 5.004808 1.935931 8.157628 4.360815 35 H 5.091155 6.137827 3.317028 10.938731 6.149145 36 H 6.920458 8.950540 3.344921 7.700842 8.217628 37 H 6.887208 9.089837 4.065474 5.629599 8.083689 38 H 8.062186 10.286823 5.831104 3.485711 9.091484 39 H 6.604087 8.654787 4.894143 3.488820 7.455295 40 H 5.118558 7.205703 2.530602 5.641410 6.203933 41 H 4.204519 4.547706 4.946216 10.732019 4.596586 42 H 7.133450 6.252599 8.281569 14.929019 7.145016 43 H 6.718394 6.107860 7.438754 14.690895 6.991454 44 H 3.263138 3.959200 4.078464 10.952641 4.120541 45 H 2.518836 4.181079 2.755426 9.196826 3.745005 46 H 5.634659 6.954920 3.005473 9.655548 6.660235 47 H 6.637221 7.922960 3.472185 10.547577 7.742696 48 H 6.093542 6.952094 4.187239 11.338068 6.996305 11 12 13 14 15 11 C 0.000000 12 C 2.527188 0.000000 13 C 3.386017 1.551873 0.000000 14 C 4.799482 2.545378 1.563380 0.000000 15 C 5.894597 3.919123 2.561960 1.535143 0.000000 16 C 5.459877 2.976368 2.526759 1.506825 2.481717 17 C 7.235452 4.807573 4.826151 3.916769 4.666188 18 C 6.679432 4.390887 4.277434 3.673260 4.351085 19 C 10.348172 8.952889 8.928892 8.921488 9.276192 20 C 7.382009 5.363217 5.288360 4.937708 5.488604 21 C 8.360209 6.396699 6.525432 6.143809 6.774906 22 C 9.231632 7.471674 7.590294 7.341036 7.891673 23 C 9.231414 7.661736 7.625536 7.539798 7.941212 24 C 8.354450 6.824568 6.601029 6.600277 6.883574 25 C 7.387102 5.632414 5.349134 5.240451 5.573126 26 C 3.311615 2.515231 1.525505 2.537140 2.999004 27 C 3.726303 3.582348 2.535909 3.621193 3.663794 28 C 4.387785 4.717633 3.805951 4.764182 4.654395 29 C 4.697658 5.074847 4.347876 5.118423 5.094946 30 C 4.370074 4.385485 3.844195 4.416971 4.637720 31 C 3.680315 3.103703 2.557393 3.122271 3.617416 32 H 3.130243 4.461055 5.222239 6.632944 7.634020 33 H 1.080400 2.862985 3.589452 4.876765 5.918545 34 H 4.373004 2.656980 1.930905 2.491793 3.087942 35 H 4.918580 2.740814 2.164129 1.091899 2.153880 36 H 8.158936 5.768598 5.885584 4.952617 5.662915 37 H 8.602241 6.547648 6.813101 6.306037 7.047976 38 H 10.064700 8.329999 8.549583 8.270426 8.869415 39 H 8.602818 7.281577 6.943387 7.076764 7.226352 40 H 6.844314 5.149925 4.636862 4.618322 4.801752 41 H 4.011842 3.827248 2.732038 3.865229 3.817207 42 H 5.527945 6.121694 5.430663 6.168536 6.058237 43 H 5.016490 5.061876 4.689579 5.088226 5.348732 44 H 2.727278 1.089844 2.184483 2.817471 4.228823 45 H 3.299580 1.089371 2.176927 2.735115 4.180690 46 H 6.067238 4.219648 2.781165 2.168468 1.091179 47 H 6.848166 4.712345 3.512168 2.172068 1.091943 48 H 5.883333 4.245411 2.833678 2.176199 1.091244 16 17 18 19 20 16 C 0.000000 17 C 2.431910 0.000000 18 C 2.228393 1.363579 0.000000 19 C 7.738226 6.606336 5.700649 0.000000 20 C 3.598120 2.533366 1.473684 4.227052 0.000000 21 C 4.717947 3.027751 2.501152 3.716914 1.398901 22 C 5.973255 4.402710 3.771946 2.452166 2.418926 23 C 6.320372 5.197045 4.266368 1.434292 2.792761 24 C 5.541507 4.933391 3.763009 2.452820 2.418632 25 C 4.159957 3.753739 2.486938 3.718333 1.398073 26 C 3.869716 6.254557 5.764617 10.297511 6.771913 27 C 4.878576 7.245930 6.567049 10.543280 7.385452 28 C 6.128164 8.532891 7.915630 11.879942 8.762933 29 C 6.575822 8.988617 8.556595 12.921481 9.554361 30 C 5.869069 8.216143 7.963453 12.731156 9.095789 31 C 4.529987 6.858465 6.611856 11.485985 7.766404 32 H 6.769754 7.957623 7.055621 8.849832 7.132583 33 H 5.741799 7.651689 7.229563 11.267186 8.081197 34 H 2.453633 4.203771 3.189231 7.101774 3.791988 35 H 2.120126 4.265687 4.331580 9.799672 5.703170 36 H 3.490038 1.079231 2.204638 6.596937 2.932269 37 H 4.820855 2.742640 2.723899 4.582046 2.157945 38 H 6.859706 5.067320 4.644813 2.671902 3.401658 39 H 6.183553 5.870614 4.631875 2.673205 3.401304 40 H 3.782200 4.021443 2.685983 4.591353 2.147526 41 H 4.901656 7.150124 6.297478 9.789583 6.929650 42 H 7.639176 10.053999 9.632288 13.939994 10.624386 43 H 6.508925 8.770422 8.658333 13.618007 9.865591 44 H 3.392048 5.163874 5.014509 9.866508 6.127486 45 H 2.565454 3.951255 3.545302 8.112870 4.480023 46 H 2.769619 4.794782 4.199769 8.595932 5.102506 47 H 2.685456 4.465692 4.390688 9.441923 5.584800 48 H 3.436823 5.699417 5.407498 10.257123 6.537115 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.405841 1.398054 0.000000 24 C 2.783373 2.420929 1.397197 0.000000 25 C 2.409599 2.784044 2.406292 1.384528 0.000000 26 C 8.035998 9.076300 9.033407 7.932870 6.724953 27 C 8.709515 9.618007 9.377177 8.163486 7.079550 28 C 10.089667 10.999734 10.736817 9.502377 8.441169 29 C 10.843404 11.852460 11.716008 10.537077 9.395355 30 C 10.318448 11.426204 11.451617 10.367551 9.138446 31 C 8.964318 10.094612 10.179042 9.145923 7.886422 32 H 7.897271 8.335160 8.061248 7.305993 6.810877 33 H 9.086925 10.043247 10.100086 9.205775 8.158136 34 H 5.114976 6.004192 5.847052 4.733891 3.548406 35 H 6.797429 8.066032 8.394930 7.543289 6.170709 36 H 2.929136 4.246068 5.260168 5.270262 4.274436 37 H 1.083974 2.131988 3.383667 3.867129 3.396361 38 H 2.145338 1.083682 2.154274 3.402257 3.867699 39 H 3.867142 3.402444 2.153493 1.083777 2.146090 40 H 3.390115 3.866851 3.388703 2.141076 1.082825 41 H 8.272632 9.066866 8.694394 7.427904 6.444870 42 H 11.920286 12.918691 12.754020 11.554747 10.434349 43 H 11.040749 12.200615 12.309803 11.272573 10.010996 44 H 7.081926 8.234810 8.546463 7.777185 6.547842 45 H 5.411145 6.506252 6.803153 6.090636 4.907475 46 H 6.455944 7.444598 7.324093 6.170004 4.938998 47 H 6.779905 7.937294 8.091757 7.129003 5.815885 48 H 7.837320 8.941835 8.944219 7.836634 6.553776 26 27 28 29 30 26 C 0.000000 27 C 1.392450 0.000000 28 C 2.402533 1.383790 0.000000 29 C 2.822463 2.426951 1.383052 0.000000 30 C 2.441576 2.784477 2.377969 1.389076 0.000000 31 C 1.392654 2.374814 2.714062 2.389184 1.382065 32 H 5.640764 5.631530 6.456541 7.219675 7.227861 33 H 3.152164 3.657752 4.062793 4.065305 3.605946 34 H 3.201007 3.616584 4.999251 5.880433 5.636937 35 H 2.760785 4.035645 4.987366 5.043550 4.091594 36 H 7.308795 8.321386 9.603019 10.028459 9.211981 37 H 8.334012 9.147791 10.513435 11.153045 10.503999 38 H 10.051607 10.638924 12.022318 12.844946 12.372243 39 H 8.158050 8.205035 9.491841 10.619326 10.590993 40 H 5.910976 6.149196 7.488963 8.493007 8.328517 41 H 2.145288 1.081280 2.144345 3.400316 3.865640 42 H 3.905301 3.400969 2.143434 1.083110 2.163466 43 H 3.406994 3.867221 3.376161 2.163827 1.083363 44 H 2.734649 3.980881 4.912295 4.966639 4.032769 45 H 3.460642 4.489156 5.708275 6.127493 5.420844 46 H 3.319509 3.649686 4.730290 5.436660 5.220434 47 H 4.009167 4.725427 5.636417 5.960514 5.409177 48 H 2.672866 3.194978 3.929409 4.240258 3.855361 31 32 33 34 35 31 C 0.000000 32 H 6.486565 0.000000 33 H 3.113155 4.160240 0.000000 34 H 4.435692 4.991115 4.953508 0.000000 35 H 2.825324 7.126503 4.792602 3.492434 0.000000 36 H 7.857135 8.765735 8.580669 5.243855 5.210087 37 H 9.128302 8.357003 9.263569 5.642683 6.806583 38 H 11.025393 9.086465 10.879997 7.026309 8.932750 39 H 9.444755 7.355278 9.479031 5.018261 8.082325 40 H 7.134763 6.453401 7.576131 2.765297 5.631821 41 H 3.363233 5.289823 4.212687 3.180276 4.519826 42 H 3.383822 8.001032 4.829730 6.932975 6.050013 43 H 2.132227 8.015105 4.114195 6.555088 4.559809 44 H 2.794349 5.157224 2.689480 3.641714 2.568043 45 H 4.096485 4.594599 3.789612 2.556101 3.026483 46 H 4.243704 7.403388 6.244283 2.662770 3.059886 47 H 4.431874 8.588793 6.842068 3.894385 2.516403 48 H 3.073320 7.890195 5.746551 3.763045 2.474124 36 37 38 39 40 36 H 0.000000 37 H 2.317148 0.000000 38 H 4.709155 2.456959 0.000000 39 H 6.281847 4.950866 4.296506 0.000000 40 H 4.743303 4.291407 4.950514 2.471182 0.000000 41 H 8.226066 8.822237 10.110083 7.366776 5.468655 42 H 11.089801 12.235367 13.916318 11.596161 9.511818 43 H 9.717135 11.142295 13.114693 11.549030 9.243634 44 H 6.059533 7.091654 9.039247 8.292021 6.110326 45 H 4.859712 5.512315 7.322406 6.661321 4.599731 46 H 5.802737 6.887158 8.469205 6.396581 4.059088 47 H 5.353041 6.962091 8.866348 7.548000 5.157716 48 H 6.692724 8.111330 9.929607 8.104176 5.718105 41 42 43 44 45 41 H 0.000000 42 H 4.282420 0.000000 43 H 4.948485 2.525394 0.000000 44 H 4.471181 5.965539 4.506918 0.000000 45 H 4.571967 7.185156 6.065823 1.770779 0.000000 46 H 3.490919 6.390973 6.054109 4.763486 4.407269 47 H 4.894145 6.874283 5.987887 4.915763 4.826604 48 H 3.557212 5.135830 4.550660 4.420834 4.742968 46 47 48 46 H 0.000000 47 H 1.773528 0.000000 48 H 1.771977 1.768504 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303002 0.0724360 0.0654497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801062334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000262 0.000193 -0.000116 Rot= 1.000000 -0.000004 -0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3206 2714. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1111 588. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365172 A.U. after 7 cycles NFock= 7 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 0.000002156 0.000025982 0.000010736 2 9 0.000003788 0.000004886 -0.000006845 3 9 0.000008806 -0.000001636 -0.000005148 4 8 -0.000000698 -0.000002966 -0.000019690 5 7 -0.000020417 0.000025791 -0.000007650 6 7 0.000014115 0.000005154 -0.000002539 7 7 0.000006492 0.000004440 -0.000001688 8 7 -0.000015935 0.000008350 0.000008399 9 7 -0.000020276 -0.000027868 -0.000000233 10 6 0.000001473 -0.000012942 0.000014669 11 6 0.000001676 -0.000015396 0.000005647 12 6 -0.000000798 -0.000029035 -0.000003960 13 6 -0.000009566 0.000027139 -0.000010187 14 6 -0.000013072 -0.000018543 -0.000001161 15 6 0.000012962 0.000008324 0.000004232 16 6 0.000025400 -0.000024044 -0.000015319 17 6 -0.000005755 -0.000020354 -0.000016102 18 6 0.000007998 0.000008438 0.000012979 19 6 0.000043873 0.000047875 0.000002220 20 6 0.000003808 -0.000000338 0.000003355 21 6 0.000001105 0.000001664 -0.000019246 22 6 0.000016270 -0.000011352 -0.000004861 23 6 -0.000028679 -0.000019214 0.000003260 24 6 0.000001250 -0.000007414 0.000010287 25 6 -0.000015938 0.000010624 0.000005744 26 6 -0.000002273 -0.000009455 0.000010096 27 6 0.000001771 0.000003777 -0.000002874 28 6 -0.000010646 0.000000881 0.000019952 29 6 0.000001171 0.000000917 -0.000003732 30 6 0.000003478 0.000000586 -0.000006423 31 6 -0.000004822 -0.000001042 0.000019398 32 1 0.000002115 0.000002782 -0.000001112 33 1 -0.000003883 0.000002490 0.000001903 34 1 -0.000002870 0.000006206 0.000002968 35 1 0.000002711 0.000000052 0.000000253 36 1 0.000000696 -0.000001922 -0.000001710 37 1 -0.000001121 -0.000000792 -0.000001427 38 1 0.000002165 -0.000002693 -0.000003153 39 1 -0.000004400 -0.000000194 0.000003346 40 1 -0.000003296 0.000001673 -0.000001965 41 1 0.000003643 -0.000002366 -0.000001552 42 1 -0.000000574 0.000001257 0.000000943 43 1 0.000001175 0.000000749 -0.000000377 44 1 -0.000000025 0.000005488 -0.000006326 45 1 0.000006097 0.000004229 0.000004285 46 1 -0.000004334 -0.000000782 -0.000002783 47 1 -0.000006531 -0.000002651 0.000000074 48 1 -0.000000283 0.000003247 0.000003319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047875 RMS 0.000011350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056814 RMS 0.000006691 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= -3.95D-08 DEPred=-1.12D-07 R= 3.52D-01 Trust test= 3.52D-01 RLast= 3.29D-03 DXMaxT set to 1.71D-01 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00294 0.00325 0.00760 0.00962 Eigenvalues --- 0.01062 0.01117 0.01289 0.01601 0.01643 Eigenvalues --- 0.01811 0.01874 0.02019 0.02115 0.02124 Eigenvalues --- 0.02176 0.02183 0.02211 0.02213 0.02220 Eigenvalues --- 0.02225 0.02237 0.02242 0.02244 0.02262 Eigenvalues --- 0.02264 0.02274 0.02281 0.02299 0.02302 Eigenvalues --- 0.02389 0.02475 0.02526 0.02569 0.03080 Eigenvalues --- 0.03555 0.04419 0.04606 0.05107 0.05414 Eigenvalues --- 0.05510 0.05611 0.05808 0.06061 0.06403 Eigenvalues --- 0.06946 0.08128 0.08432 0.09599 0.12747 Eigenvalues --- 0.15260 0.15718 0.15973 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16022 0.16142 0.16479 0.17091 Eigenvalues --- 0.18735 0.19181 0.20703 0.22028 0.22139 Eigenvalues --- 0.22384 0.22874 0.23142 0.23536 0.23683 Eigenvalues --- 0.23875 0.24418 0.24727 0.24893 0.24973 Eigenvalues --- 0.24993 0.25017 0.25174 0.25805 0.25859 Eigenvalues --- 0.26919 0.27863 0.28967 0.29620 0.30588 Eigenvalues --- 0.30846 0.32623 0.33209 0.34566 0.34611 Eigenvalues --- 0.34698 0.34745 0.34984 0.35057 0.35367 Eigenvalues --- 0.35459 0.35532 0.35568 0.35577 0.35616 Eigenvalues --- 0.35653 0.35830 0.35936 0.36101 0.36212 Eigenvalues --- 0.38328 0.40086 0.40385 0.42176 0.42792 Eigenvalues --- 0.43396 0.43536 0.44862 0.46082 0.46698 Eigenvalues --- 0.47055 0.47081 0.47246 0.47351 0.47695 Eigenvalues --- 0.48159 0.48560 0.49568 0.50654 0.52350 Eigenvalues --- 0.52526 0.53191 0.53984 0.56041 0.60366 Eigenvalues --- 0.64422 0.65145 1.29692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.05543832D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75067 0.31367 0.01915 -0.03837 -0.07449 RFO-DIIS coefs: 0.01429 0.00187 0.00232 0.00211 0.00878 Iteration 1 RMS(Cart)= 0.00021856 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27957 0.00000 0.00002 0.00000 0.00002 3.27960 R2 3.24819 -0.00000 -0.00001 -0.00000 -0.00001 3.24818 R3 2.56560 -0.00001 0.00000 -0.00001 -0.00001 2.56559 R4 2.54186 0.00001 -0.00002 0.00003 0.00001 2.54187 R5 2.65703 -0.00001 -0.00002 0.00003 0.00001 2.65703 R6 1.84514 0.00000 -0.00003 0.00002 -0.00000 1.84514 R7 2.55544 0.00001 0.00001 0.00000 0.00002 2.55545 R8 2.54045 -0.00001 0.00000 -0.00001 -0.00001 2.54044 R9 2.73642 0.00001 0.00001 0.00001 0.00001 2.73643 R10 2.48957 -0.00001 0.00000 -0.00002 -0.00001 2.48956 R11 2.56704 0.00000 -0.00000 0.00002 0.00002 2.56705 R12 2.49154 0.00001 0.00001 0.00000 0.00001 2.49155 R13 2.45697 -0.00000 -0.00001 0.00000 -0.00000 2.45696 R14 2.61078 0.00000 0.00001 -0.00000 0.00000 2.61079 R15 2.18676 -0.00000 0.00000 0.00000 0.00000 2.18676 R16 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 R17 2.04166 0.00000 -0.00000 0.00001 0.00000 2.04166 R18 2.93262 -0.00001 0.00003 -0.00003 -0.00001 2.93261 R19 2.05951 0.00001 -0.00001 0.00001 0.00000 2.05951 R20 2.05861 0.00000 -0.00001 0.00001 -0.00000 2.05861 R21 2.95436 0.00000 -0.00001 0.00003 0.00003 2.95439 R22 2.88279 -0.00002 0.00005 -0.00010 -0.00005 2.88273 R23 2.90100 -0.00001 0.00000 -0.00002 -0.00002 2.90098 R24 2.84749 0.00000 0.00000 -0.00001 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00001 0.00001 -0.00000 2.06339 R26 2.06203 -0.00000 0.00000 -0.00001 -0.00001 2.06202 R27 2.06347 0.00001 -0.00001 0.00002 0.00001 2.06349 R28 2.06215 -0.00000 0.00001 -0.00002 -0.00001 2.06214 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00001 -0.00001 -0.00000 2.03945 R31 2.78486 0.00000 -0.00001 0.00001 0.00001 2.78487 R32 2.71042 0.00001 -0.00002 0.00002 0.00001 2.71043 R33 2.64354 -0.00001 0.00002 -0.00003 -0.00001 2.64353 R34 2.64197 -0.00002 0.00003 -0.00004 -0.00002 2.64196 R35 2.61454 0.00001 -0.00002 0.00004 0.00002 2.61456 R36 2.04841 0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64194 -0.00002 0.00003 -0.00005 -0.00002 2.64192 R38 2.04786 -0.00000 0.00001 -0.00001 -0.00001 2.04785 R39 2.64032 -0.00001 0.00001 -0.00002 -0.00001 2.64031 R40 2.61638 0.00001 -0.00002 0.00003 0.00002 2.61640 R41 2.04804 -0.00001 0.00001 -0.00002 -0.00001 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63135 0.00000 0.00001 -0.00000 0.00001 2.63135 R44 2.63173 0.00000 0.00001 -0.00003 -0.00001 2.63172 R45 2.61498 -0.00001 0.00001 -0.00003 -0.00002 2.61497 R46 2.04332 0.00000 -0.00000 0.00001 0.00001 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00001 2.61360 R48 2.62497 -0.00000 -0.00001 0.00000 -0.00001 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61172 0.00001 -0.00000 0.00002 0.00002 2.61174 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56205 0.00000 0.00001 -0.00002 -0.00001 1.56204 A2 1.86572 -0.00001 -0.00006 0.00006 0.00000 1.86572 A3 1.90973 -0.00001 -0.00003 0.00002 -0.00001 1.90973 A4 2.11085 -0.00001 0.00001 -0.00006 -0.00005 2.11080 A5 2.26223 0.00001 0.00002 0.00003 0.00005 2.26228 A6 1.79080 0.00001 0.00006 -0.00005 0.00001 1.79081 A7 1.78780 0.00000 0.00004 -0.00005 -0.00000 1.78780 A8 1.96101 0.00001 -0.00002 0.00004 0.00001 1.96102 A9 2.00716 -0.00001 -0.00006 0.00006 -0.00001 2.00715 A10 2.12436 0.00001 0.00003 -0.00001 0.00002 2.12438 A11 2.15164 -0.00000 0.00003 -0.00005 -0.00001 2.15163 A12 1.92928 0.00000 -0.00001 0.00001 0.00001 1.92928 A13 2.14569 -0.00000 -0.00001 -0.00001 -0.00003 2.14567 A14 2.20819 0.00000 0.00002 0.00000 0.00002 2.20821 A15 1.96760 0.00001 -0.00002 0.00002 0.00000 1.96760 A16 1.89952 -0.00000 0.00006 -0.00009 -0.00002 1.89949 A17 1.85544 -0.00001 0.00001 -0.00005 -0.00003 1.85541 A18 1.92584 -0.00000 0.00000 -0.00001 -0.00001 1.92583 A19 1.91595 0.00000 -0.00002 0.00006 0.00004 1.91599 A20 1.89712 0.00000 -0.00004 0.00005 0.00002 1.89713 A21 1.91639 0.00001 -0.00001 0.00003 0.00002 1.91641 A22 1.92467 -0.00000 -0.00010 0.00009 -0.00002 1.92465 A23 1.86877 -0.00001 0.00003 -0.00008 -0.00005 1.86872 A24 1.91261 -0.00000 0.00001 0.00001 0.00002 1.91263 A25 1.91347 0.00000 0.00003 -0.00003 -0.00001 1.91346 A26 1.92754 0.00001 0.00005 -0.00001 0.00003 1.92757 A27 1.94685 -0.00000 -0.00004 0.00005 0.00001 1.94685 A28 1.93309 0.00000 -0.00008 0.00008 -0.00000 1.93308 A29 1.88250 -0.00000 0.00006 -0.00007 -0.00001 1.88249 A30 1.90825 0.00000 0.00003 0.00001 0.00004 1.90829 A31 1.90204 0.00000 0.00001 -0.00002 -0.00001 1.90203 A32 1.88985 -0.00000 0.00002 -0.00005 -0.00002 1.88983 A33 1.92275 0.00001 -0.00002 0.00007 0.00005 1.92280 A34 1.92693 -0.00000 -0.00000 -0.00001 -0.00001 1.92691 A35 1.93338 -0.00001 0.00002 -0.00006 -0.00004 1.93334 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89490 0.00000 0.00000 0.00001 0.00001 1.89492 A38 1.88849 0.00000 0.00000 -0.00001 -0.00001 1.88848 A39 1.98313 -0.00001 0.00000 -0.00001 -0.00001 1.98312 A40 2.14030 -0.00002 0.00002 -0.00010 -0.00008 2.14022 A41 2.15939 0.00002 -0.00002 0.00011 0.00009 2.15948 A42 1.92825 0.00000 -0.00003 0.00005 0.00002 1.92827 A43 2.11016 -0.00000 0.00002 -0.00002 -0.00000 2.11015 A44 2.24455 -0.00000 0.00001 -0.00003 -0.00001 2.24453 A45 1.99026 -0.00001 0.00004 -0.00006 -0.00002 1.99024 A46 2.08616 0.00000 -0.00002 0.00004 0.00001 2.08617 A47 2.20669 0.00000 -0.00002 0.00002 0.00001 2.20670 A48 2.11285 0.00001 -0.00001 0.00003 0.00002 2.11287 A49 2.09389 -0.00000 -0.00001 0.00001 -0.00000 2.09389 A50 2.07644 -0.00001 0.00002 -0.00004 -0.00002 2.07642 A51 2.10775 0.00000 -0.00001 0.00002 0.00001 2.10776 A52 2.09761 -0.00000 0.00002 -0.00003 -0.00001 2.09760 A53 2.07769 -0.00000 -0.00000 0.00000 -0.00000 2.07769 A54 2.08992 0.00000 -0.00001 0.00002 0.00001 2.08993 A55 2.10000 0.00000 -0.00001 0.00002 0.00000 2.10001 A56 2.09322 -0.00000 0.00002 -0.00003 -0.00001 2.09321 A57 2.09329 0.00001 -0.00001 0.00002 0.00001 2.09329 A58 2.09526 0.00000 -0.00001 0.00002 0.00000 2.09526 A59 2.09464 -0.00001 0.00003 -0.00004 -0.00001 2.09463 A60 2.09043 0.00000 -0.00002 0.00002 0.00000 2.09044 A61 2.09308 -0.00000 0.00002 -0.00003 -0.00001 2.09307 A62 2.09967 0.00000 -0.00000 0.00001 0.00000 2.09968 A63 2.10714 0.00000 -0.00001 0.00002 0.00001 2.10715 A64 2.08333 -0.00001 0.00001 -0.00004 -0.00003 2.08330 A65 2.09269 0.00000 -0.00001 0.00002 0.00001 2.09271 A66 2.10546 -0.00002 0.00001 -0.00003 -0.00002 2.10543 A67 2.13541 0.00002 0.00001 -0.00000 0.00001 2.13542 A68 2.04220 0.00000 -0.00002 0.00003 0.00001 2.04221 A69 2.09185 0.00000 0.00001 -0.00001 0.00000 2.09186 A70 2.09001 0.00000 -0.00001 0.00003 0.00002 2.09003 A71 2.10132 -0.00000 0.00000 -0.00002 -0.00002 2.10130 A72 2.06894 -0.00000 0.00001 -0.00001 -0.00000 2.06894 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07444 A74 2.13981 0.00000 -0.00001 0.00001 -0.00000 2.13981 A75 2.06200 -0.00000 0.00001 -0.00001 0.00000 2.06200 A76 2.09839 0.00000 -0.00001 0.00001 0.00000 2.09839 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07906 0.00000 -0.00000 0.00001 0.00000 2.07906 A79 2.12305 -0.00000 0.00000 -0.00001 -0.00001 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07840 0.00001 0.00001 0.00001 0.00001 2.07841 A82 2.05333 -0.00000 -0.00002 0.00002 0.00000 2.05333 A83 2.15145 -0.00001 0.00001 -0.00003 -0.00001 2.15143 A84 3.14095 -0.00002 -0.00003 -0.00014 -0.00017 3.14078 A85 3.14182 0.00006 0.00048 0.00047 0.00095 3.14277 D1 0.00026 -0.00001 -0.00013 -0.00021 -0.00034 -0.00009 D2 3.11386 -0.00001 0.00008 -0.00028 -0.00020 3.11366 D3 0.00668 0.00001 0.00012 0.00023 0.00035 0.00703 D4 -3.11376 0.00000 0.00006 0.00006 0.00012 -3.11364 D5 1.25247 -0.00000 -0.00004 -0.00023 -0.00027 1.25220 D6 -0.85677 -0.00000 0.00002 -0.00032 -0.00030 -0.85706 D7 -2.95452 -0.00000 0.00000 -0.00030 -0.00030 -2.95482 D8 0.00144 0.00000 0.00002 -0.00000 0.00002 0.00146 D9 3.11633 -0.00000 0.00001 -0.00014 -0.00013 3.11620 D10 -0.00233 -0.00000 -0.00000 -0.00002 -0.00003 -0.00236 D11 -3.13600 0.00000 -0.00002 0.00007 0.00005 -3.13595 D12 -3.11418 0.00000 0.00001 0.00012 0.00013 -3.11405 D13 0.03533 0.00000 -0.00001 0.00022 0.00021 0.03554 D14 -1.57017 0.00000 0.00000 0.00002 0.00002 -1.57015 D15 2.57039 0.00000 -0.00003 0.00008 0.00005 2.57044 D16 0.52981 0.00000 -0.00003 0.00009 0.00006 0.52987 D17 1.53872 -0.00000 -0.00001 -0.00014 -0.00015 1.53857 D18 -0.60390 -0.00000 -0.00005 -0.00008 -0.00013 -0.60403 D19 -2.64449 0.00000 -0.00004 -0.00008 -0.00012 -2.64460 D20 -0.00014 -0.00000 -0.00003 0.00003 -0.00000 -0.00015 D21 3.13440 -0.00000 -0.00001 0.00000 -0.00001 3.13439 D22 -0.00119 0.00000 0.00003 -0.00005 -0.00001 -0.00121 D23 -3.13562 0.00000 0.00001 -0.00001 -0.00001 -3.13562 D24 0.00207 0.00000 -0.00002 0.00004 0.00002 0.00209 D25 3.13539 -0.00000 0.00000 -0.00006 -0.00005 3.13534 D26 -0.00711 0.00001 0.00011 0.00013 0.00024 -0.00687 D27 -3.12036 0.00001 -0.00011 0.00021 0.00010 -3.12026 D28 0.01258 0.00000 -0.00001 0.00005 0.00004 0.01262 D29 3.14151 -0.00000 -0.00004 -0.00002 -0.00006 3.14145 D30 0.91517 -0.00000 0.00002 -0.00004 -0.00002 0.91516 D31 3.03167 -0.00001 -0.00010 0.00009 -0.00001 3.03166 D32 -1.13332 0.00001 -0.00002 0.00006 0.00004 -1.13328 D33 3.04300 -0.00000 0.00009 -0.00014 -0.00005 3.04295 D34 -1.12369 -0.00001 -0.00003 -0.00001 -0.00004 -1.12373 D35 0.99451 0.00000 0.00005 -0.00004 0.00000 0.99451 D36 -1.14970 -0.00000 0.00004 -0.00004 -0.00000 -1.14970 D37 0.96680 -0.00000 -0.00009 0.00009 0.00000 0.96680 D38 3.08500 0.00001 -0.00001 0.00006 0.00005 3.08505 D39 -1.04971 0.00000 -0.00003 0.00001 -0.00002 -1.04972 D40 1.08007 0.00000 -0.00008 0.00011 0.00003 1.08011 D41 -3.13786 0.00000 -0.00006 0.00006 -0.00000 -3.13786 D42 3.12198 -0.00000 0.00004 -0.00009 -0.00005 3.12194 D43 -1.03142 0.00000 -0.00001 0.00002 0.00001 -1.03142 D44 1.03383 0.00000 0.00001 -0.00004 -0.00003 1.03380 D45 1.01228 -0.00001 -0.00002 -0.00005 -0.00007 1.01221 D46 -3.14112 -0.00001 -0.00008 0.00006 -0.00002 -3.14114 D47 -1.07587 -0.00001 -0.00006 0.00000 -0.00005 -1.07592 D48 -0.01246 -0.00000 0.00004 -0.00009 -0.00005 -0.01252 D49 -3.13732 0.00000 -0.00003 0.00006 0.00002 -3.13730 D50 2.06561 -0.00000 0.00006 -0.00012 -0.00006 2.06556 D51 -1.05924 0.00000 -0.00001 0.00003 0.00002 -1.05922 D52 -2.10838 0.00000 0.00012 -0.00014 -0.00002 -2.10841 D53 1.04995 0.00001 0.00005 0.00001 0.00005 1.05000 D54 1.00128 0.00000 -0.00004 0.00019 0.00014 1.00142 D55 3.09596 0.00000 -0.00006 0.00023 0.00017 3.09613 D56 -1.09561 0.00000 -0.00005 0.00017 0.00012 -1.09549 D57 -1.14276 -0.00000 0.00007 0.00005 0.00012 -1.14264 D58 0.95192 0.00000 0.00006 0.00009 0.00014 0.95207 D59 3.04353 -0.00000 0.00007 0.00003 0.00010 3.04363 D60 3.07784 -0.00000 0.00002 0.00011 0.00013 3.07797 D61 -1.11066 0.00000 0.00001 0.00015 0.00016 -1.11051 D62 0.98095 -0.00000 0.00002 0.00009 0.00011 0.98105 D63 2.38360 -0.00000 0.00005 -0.00013 -0.00008 2.38352 D64 -0.78883 0.00000 0.00029 -0.00022 0.00008 -0.78875 D65 -1.74737 -0.00000 -0.00003 -0.00002 -0.00005 -1.74742 D66 1.36339 0.00000 0.00020 -0.00010 0.00011 1.36349 D67 0.32282 -0.00000 0.00001 -0.00006 -0.00005 0.32277 D68 -2.84961 0.00000 0.00025 -0.00014 0.00010 -2.84951 D69 -0.01212 -0.00001 -0.00009 -0.00021 -0.00030 -0.01242 D70 -3.14002 -0.00001 -0.00005 -0.00013 -0.00018 -3.14021 D71 3.10624 -0.00000 -0.00002 -0.00002 -0.00004 3.10620 D72 -0.02166 0.00000 0.00001 0.00006 0.00007 -0.02159 D73 2.84540 0.00000 0.00001 0.00015 0.00016 2.84556 D74 -0.29854 0.00000 0.00001 0.00014 0.00015 -0.29838 D75 -0.31056 0.00000 -0.00002 0.00006 0.00004 -0.31052 D76 2.82868 -0.00000 -0.00002 0.00006 0.00003 2.82872 D77 3.12832 0.00000 -0.00002 0.00003 0.00001 3.12833 D78 -0.03141 0.00000 -0.00000 0.00002 0.00002 -0.03140 D79 -0.01095 0.00000 -0.00002 0.00004 0.00002 -0.01093 D80 3.11250 0.00000 -0.00000 0.00002 0.00002 3.11252 D81 -3.13149 0.00000 0.00001 -0.00002 -0.00000 -3.13150 D82 0.00284 0.00000 0.00001 -0.00001 -0.00000 0.00284 D83 0.00780 -0.00000 0.00001 -0.00002 -0.00001 0.00779 D84 -3.14105 -0.00000 0.00000 -0.00002 -0.00001 -3.14106 D85 0.00656 0.00000 0.00001 -0.00002 -0.00000 0.00655 D86 3.13905 -0.00000 0.00001 -0.00003 -0.00002 3.13903 D87 -3.11710 0.00000 -0.00000 -0.00000 -0.00000 -3.11711 D88 0.01539 -0.00000 -0.00000 -0.00002 -0.00002 0.01537 D89 3.13951 -0.00000 -0.00001 -0.00005 -0.00006 3.13945 D90 0.00110 -0.00000 -0.00001 -0.00002 -0.00003 0.00108 D91 0.00698 -0.00000 -0.00001 -0.00003 -0.00004 0.00694 D92 -3.13143 -0.00000 -0.00001 -0.00000 -0.00001 -3.13144 D93 3.14058 0.00000 0.00000 0.00006 0.00006 3.14064 D94 0.00202 0.00000 0.00001 0.00003 0.00004 0.00206 D95 -0.00420 0.00000 0.00000 0.00003 0.00003 -0.00417 D96 3.14043 0.00000 0.00001 0.00000 0.00001 3.14043 D97 -0.00031 -0.00000 -0.00000 -0.00001 -0.00002 -0.00033 D98 -3.13461 -0.00000 0.00000 -0.00002 -0.00002 -3.13463 D99 3.13823 0.00000 -0.00001 0.00002 0.00001 3.13824 D100 0.00393 0.00000 -0.00000 0.00001 0.00001 0.00394 D101 -3.12591 0.00000 -0.00003 0.00007 0.00004 -3.12587 D102 0.01399 0.00000 -0.00003 0.00009 0.00006 0.01405 D103 -0.00019 -0.00000 0.00004 -0.00007 -0.00003 -0.00022 D104 3.13971 -0.00000 0.00004 -0.00005 -0.00001 3.13969 D105 -0.01288 0.00000 0.00008 -0.00014 -0.00006 -0.01294 D106 3.12555 -0.00000 0.00000 -0.00002 -0.00002 3.12553 D107 -3.13830 0.00000 0.00000 0.00001 0.00001 -3.13829 D108 0.00013 0.00000 -0.00007 0.00012 0.00005 0.00018 D109 3.14152 -0.00000 -0.00001 0.00001 0.00000 3.14152 D110 0.00015 -0.00000 0.00001 -0.00003 -0.00002 0.00014 D111 0.00163 -0.00000 -0.00001 -0.00000 -0.00002 0.00161 D112 -3.13974 -0.00000 0.00001 -0.00005 -0.00003 -3.13977 D113 -3.14139 0.00000 -0.00002 0.00004 0.00002 -3.14137 D114 -0.00018 -0.00000 0.00001 -0.00002 -0.00001 -0.00018 D115 -0.00003 0.00000 -0.00005 0.00009 0.00004 0.00001 D116 3.14118 0.00000 -0.00002 0.00003 0.00001 3.14120 D117 -0.00004 -0.00000 0.00002 -0.00004 -0.00002 -0.00006 D118 -3.14099 -0.00000 0.00002 -0.00005 -0.00003 -3.14102 D119 -3.14125 0.00000 -0.00001 0.00002 0.00001 -3.14124 D120 0.00098 -0.00000 -0.00001 0.00001 0.00000 0.00098 D121 3.13846 -0.00000 -0.00003 0.00004 0.00001 3.13847 D122 -0.00001 -0.00000 0.00004 -0.00006 -0.00003 -0.00003 D123 -0.00375 -0.00000 -0.00003 0.00005 0.00002 -0.00374 D124 3.14096 -0.00000 0.00004 -0.00006 -0.00002 3.14094 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001027 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-5.255161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976106 7.927300 6.670290 2 9 0 -1.999789 10.813806 2.821728 3 9 0 2.358095 9.391031 -0.063450 4 8 0 1.086048 8.422052 4.459354 5 7 0 1.126859 11.192175 5.092685 6 7 0 2.131334 10.914209 5.954338 7 7 0 2.718613 12.602654 4.576698 8 7 0 -0.489975 7.382023 6.489535 9 7 0 3.765021 4.253313 11.995052 10 6 0 3.058073 11.783167 5.605546 11 6 0 1.498846 12.198036 4.282056 12 6 0 -0.103070 10.428113 5.111563 13 6 0 -0.055586 9.191856 4.174700 14 6 0 -1.348962 8.335739 4.370760 15 6 0 -1.361635 7.112831 3.442878 16 6 0 -1.474869 7.878244 5.800921 17 6 0 -2.192328 7.231985 8.032906 18 6 0 -0.872871 7.015599 7.765412 19 6 0 2.983497 4.722927 11.282483 20 6 0 0.122257 6.433506 8.683368 21 6 0 -0.113727 6.375408 10.060990 22 6 0 0.818032 5.813451 10.915559 23 6 0 2.013535 5.304011 10.400032 24 6 0 2.264488 5.364558 9.026895 25 6 0 1.323699 5.925686 8.180141 26 6 0 0.064371 9.651590 2.725102 27 6 0 1.173872 9.302480 1.959561 28 6 0 1.275065 9.743881 0.651978 29 6 0 0.308114 10.531850 0.054523 30 6 0 -0.803978 10.887689 0.806955 31 6 0 -0.902268 10.445270 2.112609 32 1 0 4.010543 11.833081 6.114170 33 1 0 0.856891 12.599406 3.511301 34 1 0 0.928758 7.988681 5.320059 35 1 0 -2.207779 8.968070 4.136598 36 1 0 -2.742458 7.006998 8.933724 37 1 0 -1.026595 6.787629 10.475407 38 1 0 0.628850 5.774348 11.981880 39 1 0 3.192201 4.970171 8.628939 40 1 0 1.513195 5.967846 7.114861 41 1 0 1.952319 8.688888 2.391650 42 1 0 0.426748 10.856169 -0.972060 43 1 0 -1.595531 11.502390 0.395545 44 1 0 -0.928428 11.083067 4.833027 45 1 0 -0.246382 10.104561 6.141857 46 1 0 -0.475756 6.499801 3.616303 47 1 0 -2.249248 6.504171 3.627349 48 1 0 -1.371344 7.421292 2.396187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908823 0.000000 3 F 8.714325 5.416613 0.000000 4 O 4.651249 4.233757 4.797164 0.000000 5 N 5.475634 3.882826 5.598732 2.841892 0.000000 6 N 5.959880 5.185509 6.211704 3.088438 1.352287 7 N 7.659758 5.342585 5.654686 4.489596 2.188465 8 N 2.551636 5.244949 7.422213 2.772570 4.368363 9 N 9.343130 12.665819 13.182680 9.018981 10.136586 10 C 7.239662 5.854166 6.192721 4.061986 2.083719 11 C 6.630840 4.035975 5.244140 3.802616 1.344341 12 C 4.115584 2.998274 5.823542 2.421499 1.448058 13 C 4.044318 2.870746 4.881336 1.406042 2.498428 14 C 2.846446 2.993976 5.875213 2.438150 3.848388 15 C 3.699468 3.806611 5.596510 2.956085 5.055246 16 C 1.735489 4.215289 7.167356 2.941739 4.272321 17 C 1.718865 6.326365 9.535136 4.993424 5.945166 18 C 2.540490 6.335324 8.796187 4.092126 5.346604 19 C 8.188846 11.554926 12.284646 7.989926 9.143952 20 C 3.985444 7.618986 9.500145 4.767128 6.045425 21 C 4.700897 8.698478 10.849339 6.083299 7.030244 22 C 6.073398 9.922388 11.649443 6.968445 7.932963 23 C 6.759374 10.192904 11.238635 6.773040 7.976502 24 C 6.291666 9.294217 9.942617 5.621337 7.122733 25 C 4.977392 7.978213 9.001966 4.486934 6.107948 26 C 5.270881 2.370831 3.620094 2.358648 3.017902 27 C 6.426850 3.619332 2.345805 2.651760 3.659184 28 C 7.588973 4.071514 1.345100 4.034733 4.673265 29 C 7.831867 3.614324 2.349001 4.945600 5.146790 30 C 6.918145 2.344084 3.605038 4.794953 4.710448 31 C 5.604768 1.357653 4.059140 3.681579 3.681858 32 H 8.023569 6.928433 6.845231 4.788132 3.125672 33 H 6.819065 3.438677 5.032508 4.289709 2.134001 34 H 4.132173 4.774869 5.743846 0.976404 3.217656 35 H 2.844841 2.275716 6.218240 3.354341 4.120747 36 H 2.454523 7.238773 10.613595 6.056387 6.873201 37 H 4.424744 8.702644 11.371075 6.582362 7.280871 38 H 6.770813 10.780272 12.694907 7.987976 8.778488 39 H 7.115401 9.737994 9.787613 5.808339 7.448762 40 H 4.918428 7.365825 7.997512 3.641057 5.615341 41 H 6.570856 4.507704 2.585571 2.257660 3.774046 42 H 8.863588 4.503632 2.588881 5.988310 6.114261 43 H 7.352529 2.554200 4.505516 5.761414 5.437901 44 H 4.186572 2.294698 6.135121 3.358384 2.074495 45 H 3.531445 3.821089 6.767441 2.727090 2.041924 46 H 4.197182 4.643777 5.470878 2.616298 5.173630 47 H 3.437020 4.391380 6.571421 3.936331 5.960091 48 H 4.593393 3.476375 4.882458 3.361094 5.266087 6 7 8 9 10 6 N 0.000000 7 N 2.256908 0.000000 8 N 4.431032 6.419422 0.000000 9 N 9.139294 11.217774 7.629189 0.000000 10 C 1.317417 1.358425 5.721901 9.900721 0.000000 11 C 2.201086 1.318470 5.658830 11.302411 2.086847 12 C 2.437031 3.602306 3.365586 10.023607 3.474624 13 C 3.303972 4.414898 2.970295 10.007204 4.296170 14 C 4.611800 5.898656 2.477225 10.047331 5.729870 15 C 5.740971 6.933407 3.180310 10.372999 6.784024 16 C 4.716495 6.434599 1.300169 8.886159 5.986164 17 C 6.047585 8.056476 2.302718 7.749909 7.360166 18 C 5.244464 7.367621 1.381570 6.857851 6.545766 19 C 8.212630 10.350257 6.489079 1.157183 9.059810 20 C 5.617891 7.852656 2.467269 5.384256 6.834536 21 C 6.519632 8.768021 3.729628 4.825823 7.691238 22 C 7.235760 9.480857 4.874525 3.504865 8.297683 23 C 7.159078 9.363682 5.087011 2.591478 8.127584 24 C 6.344838 8.508850 4.253872 3.506625 7.316690 25 C 5.521942 7.714434 2.875496 4.828088 6.629229 26 C 4.036646 4.379748 4.430485 11.347607 4.669350 27 C 4.412782 4.486288 5.193959 11.529060 4.795542 28 C 5.497080 5.065555 6.539941 12.845682 5.645851 29 C 6.186933 5.527097 7.208865 13.926466 6.319961 30 C 5.925564 5.436976 6.684311 13.786377 6.224450 31 C 4.917472 4.882297 5.358260 12.561313 5.447465 32 H 2.097927 2.150615 6.340937 9.596767 1.080921 33 H 3.229942 2.145015 6.156705 12.251062 3.145998 34 H 3.226022 5.004490 1.936107 8.157996 4.360460 35 H 5.091124 6.137852 3.317033 10.938856 6.149128 36 H 6.920758 8.950885 3.344904 7.700766 8.217951 37 H 6.887761 9.090427 4.065518 5.629535 8.084273 38 H 8.062685 10.287351 5.831144 3.485583 9.092011 39 H 6.603826 8.654464 4.894129 3.488943 7.454919 40 H 5.118146 7.205275 2.530537 5.641508 6.203437 41 H 4.204385 4.547440 4.946247 10.732453 4.596344 42 H 7.133300 6.252325 8.281635 14.929426 7.144794 43 H 6.718308 6.107738 7.438844 14.691263 6.991349 44 H 3.263127 3.959262 4.078479 10.953018 4.120572 45 H 2.518775 4.181075 2.755437 9.197193 3.744966 46 H 5.634742 6.954938 3.005658 9.655792 6.660254 47 H 6.637230 7.922904 3.472430 10.547807 7.742655 48 H 6.093411 6.951898 4.187344 11.338277 6.996118 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.385986 1.551869 0.000000 14 C 4.799501 2.545401 1.563393 0.000000 15 C 5.894564 3.919131 2.561967 1.535132 0.000000 16 C 5.459903 2.976387 2.526764 1.506824 2.481743 17 C 7.235697 4.807752 4.826232 3.916741 4.666112 18 C 6.679556 4.390986 4.277530 3.673295 4.351165 19 C 10.348305 8.953004 8.929049 8.921577 9.276379 20 C 7.382165 5.363343 5.288498 4.937770 5.488730 21 C 8.360589 6.396979 6.525654 6.143893 6.774988 22 C 9.231999 7.471941 7.590521 7.341131 7.891787 23 C 9.231582 7.661875 7.625703 7.539887 7.941384 24 C 8.354408 6.824569 6.601117 6.600344 6.883783 25 C 7.387023 5.632378 5.349191 5.240502 5.573328 26 C 3.311527 2.515198 1.525477 2.537157 2.998999 27 C 3.726102 3.582283 2.535872 3.621210 3.663822 28 C 4.387530 4.717556 3.805908 4.764213 4.654432 29 C 4.697451 5.074789 4.347841 5.118467 5.094969 30 C 4.369934 4.385445 3.844170 4.417030 4.637740 31 C 3.680222 3.103665 2.557369 3.122323 3.617428 32 H 3.130249 4.461050 5.222166 6.632886 7.633929 33 H 1.080401 2.863019 3.589444 4.876814 5.918535 34 H 4.372770 2.656871 1.930908 2.491912 3.088174 35 H 4.918628 2.740818 2.164132 1.091897 2.153862 36 H 8.159262 5.768822 5.885677 4.952578 5.662796 37 H 8.602787 6.548041 6.813374 6.306130 7.048011 38 H 10.065185 8.330335 8.549846 8.270527 8.869505 39 H 8.602609 7.281474 6.943413 7.076815 7.226592 40 H 6.843994 5.149708 4.636794 4.618328 4.801988 41 H 4.011657 3.827199 2.732019 3.865236 3.817241 42 H 5.527724 6.121634 5.430628 6.168584 6.058265 43 H 5.016379 5.061852 4.689565 5.088301 5.348755 44 H 2.727340 1.089846 2.184474 2.817508 4.228825 45 H 3.299593 1.089371 2.176956 2.735178 4.180757 46 H 6.067302 4.219754 2.781278 2.168493 1.091175 47 H 6.848134 4.712355 3.512179 2.172053 1.091949 48 H 5.883177 4.245322 2.833589 2.176155 1.091240 16 17 18 19 20 16 C 0.000000 17 C 2.431903 0.000000 18 C 2.228403 1.363577 0.000000 19 C 7.738253 6.606382 5.700676 0.000000 20 C 3.598136 2.533372 1.473688 4.227075 0.000000 21 C 4.717987 3.027776 2.501164 3.716925 1.398894 22 C 5.973298 4.402749 3.771968 2.452164 2.418935 23 C 6.320400 5.197081 4.266391 1.434296 2.792781 24 C 5.541508 4.933407 3.763017 2.452823 2.418639 25 C 4.159946 3.753737 2.486932 3.718344 1.398063 26 C 3.869714 6.254596 5.764686 10.297659 6.772028 27 C 4.878558 7.245949 6.567106 10.543430 7.385560 28 C 6.128162 8.532910 7.915687 11.880082 8.763035 29 C 6.575846 8.988655 8.556667 12.921623 9.554472 30 C 5.869118 8.216207 7.963538 12.731297 9.095908 31 C 4.530027 6.858526 6.611935 11.486120 7.766517 32 H 6.769683 7.957842 7.055670 8.849891 7.132669 33 H 5.741850 7.651919 7.229692 11.267326 8.081355 34 H 2.453741 4.203963 3.189436 7.101943 3.792211 35 H 2.120107 4.265613 4.331560 9.799707 5.703175 36 H 3.490029 1.079229 2.204628 6.596985 2.932263 37 H 4.820913 2.742662 2.723908 4.582052 2.157931 38 H 6.859757 5.067361 4.644833 2.671891 3.401662 39 H 6.183535 5.870622 4.631875 2.673197 3.401303 40 H 3.782140 4.021412 2.685948 4.591371 2.147502 41 H 4.901621 7.150135 6.297532 9.789744 6.929762 42 H 7.639205 10.054038 9.632362 13.940137 10.624498 43 H 6.509001 8.770508 8.658434 13.618151 9.865719 44 H 3.392095 5.164059 5.014605 9.866611 6.127601 45 H 2.565523 3.951515 3.545435 8.112961 4.480159 46 H 2.769637 4.794694 4.199863 8.596163 5.102662 47 H 2.685545 4.465633 4.390846 9.442220 5.585012 48 H 3.436821 5.699338 5.407553 10.257293 6.537217 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398043 0.000000 24 C 2.783357 2.420907 1.397193 0.000000 25 C 2.409572 2.784028 2.406298 1.384537 0.000000 26 C 8.036189 9.076503 9.033562 7.932954 6.725007 27 C 8.709696 9.618204 9.377331 8.163571 7.079604 28 C 10.089839 10.999921 10.736962 9.502456 8.441221 29 C 10.843584 11.852654 11.716156 10.537161 9.395415 30 C 10.318637 11.426403 11.451766 10.367636 9.138509 31 C 8.964503 10.094806 10.179186 9.146001 7.886476 32 H 7.897669 8.335551 8.061353 7.305783 6.810630 33 H 9.087280 10.043592 10.100259 9.205766 8.158095 34 H 5.115256 6.004457 5.847249 4.734008 3.548520 35 H 6.797453 8.066069 8.394964 7.543307 6.170711 36 H 2.929140 4.246094 5.260199 5.270275 4.274431 37 H 1.083973 2.131996 3.383666 3.867111 3.396332 38 H 2.145347 1.083678 2.154254 3.402230 3.867678 39 H 3.867120 3.402415 2.153479 1.083772 2.146096 40 H 3.390082 3.866833 3.388712 2.141092 1.082824 41 H 8.272817 9.067071 8.694557 7.427995 6.444927 42 H 11.920466 12.918885 12.754169 11.554834 10.434412 43 H 11.040947 12.200820 12.309956 11.272663 10.011067 44 H 7.082188 8.235058 8.546589 7.777184 6.547811 45 H 5.411449 6.506523 6.803276 6.090611 4.907418 46 H 6.456045 7.444737 7.324306 6.170269 4.939257 47 H 6.780026 7.937462 8.092029 7.129350 5.816228 48 H 7.837389 8.941936 8.944373 7.836818 6.553946 26 27 28 29 30 26 C 0.000000 27 C 1.392452 0.000000 28 C 2.402528 1.383781 0.000000 29 C 2.822456 2.426944 1.383055 0.000000 30 C 2.441568 2.784471 2.377969 1.389073 0.000000 31 C 1.392647 2.374816 2.714069 2.389192 1.382073 32 H 5.640653 5.631290 6.456249 7.219453 7.227718 33 H 3.152113 3.657609 4.062589 4.065127 3.605821 34 H 3.200974 3.616503 4.999164 5.880372 5.636907 35 H 2.760831 4.035701 4.987451 5.043655 4.091713 36 H 7.308840 8.321408 9.603038 10.028498 9.212048 37 H 8.334249 9.148014 10.513650 11.153271 10.504237 38 H 10.051845 10.639156 12.022540 12.845175 12.372477 39 H 8.158082 8.205069 9.491872 10.619361 10.591029 40 H 5.910926 6.149149 7.488925 8.492980 8.328494 41 H 2.145305 1.081284 2.144328 3.400305 3.865637 42 H 3.905295 3.400962 2.143438 1.083111 2.163463 43 H 3.406988 3.867214 3.376157 2.163818 1.083362 44 H 2.734616 3.980824 4.912227 4.966585 4.032730 45 H 3.460631 4.489104 5.708210 6.127452 5.420828 46 H 3.319601 3.649804 4.730397 5.436740 5.220510 47 H 4.009131 4.725442 5.636430 5.960486 5.409128 48 H 2.672768 3.194938 3.929398 4.240229 3.855317 31 32 33 34 35 31 C 0.000000 32 H 6.486465 0.000000 33 H 3.113083 4.160253 0.000000 34 H 4.435676 4.990734 4.953338 0.000000 35 H 2.825422 7.126473 4.792682 3.492513 0.000000 36 H 7.857202 8.766070 8.580968 5.244054 5.210000 37 H 9.128536 8.357616 9.264073 5.643008 6.806616 38 H 11.025622 9.087030 10.880447 7.026597 8.932792 39 H 9.444784 7.354814 9.478878 5.018293 8.082333 40 H 7.134725 6.452838 7.575881 2.765258 5.631789 41 H 3.363243 5.289556 4.212569 3.180181 4.519867 42 H 3.383829 8.000788 4.829537 6.932911 6.050126 43 H 2.132235 8.014992 4.114092 6.555076 4.559945 44 H 2.794305 5.157255 2.689536 3.641643 2.568066 45 H 4.096475 4.594557 3.789629 2.556023 3.026508 46 H 4.243787 7.403384 6.244370 2.663119 3.059896 47 H 4.431823 8.588746 6.842037 3.894709 2.516318 48 H 3.073254 7.889993 5.746423 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.317130 0.000000 38 H 4.709183 2.456970 0.000000 39 H 6.281858 4.950842 4.296473 0.000000 40 H 4.743278 4.291369 4.950493 2.471204 0.000000 41 H 8.226082 8.822462 10.110323 7.366813 5.468603 42 H 11.089839 12.235592 13.916548 11.596201 9.511800 43 H 9.717227 11.142543 13.114934 11.549071 9.243623 44 H 6.059766 7.092029 9.039564 8.291925 6.110137 45 H 4.860022 5.512752 7.322749 6.661186 4.599485 46 H 5.802599 6.887203 8.469316 6.396889 4.059409 47 H 5.352915 6.962120 8.866469 7.548405 5.158135 48 H 6.692606 8.111360 9.929688 8.104389 5.718299 41 42 43 44 45 41 H 0.000000 42 H 4.282407 0.000000 43 H 4.948481 2.525382 0.000000 44 H 4.471142 5.965485 4.506895 0.000000 45 H 4.571922 7.185111 6.065824 1.770790 0.000000 46 H 3.491049 6.391050 6.054178 4.763576 4.407417 47 H 4.894191 6.874257 5.987830 4.915742 4.826700 48 H 3.557183 5.135815 4.550625 4.420742 4.742943 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771978 1.768499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724339 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4759540226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000289 -0.000030 0.000081 Rot= 1.000000 0.000002 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365177 A.U. after 6 cycles NFock= 6 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 -0.000000538 -0.000005714 0.000000683 2 9 0.000002523 0.000004805 -0.000003852 3 9 0.000004607 -0.000000062 -0.000003353 4 8 -0.000001281 -0.000004150 -0.000005067 5 7 -0.000010477 0.000012891 -0.000000347 6 7 0.000010590 0.000000514 -0.000001772 7 7 0.000003310 0.000000552 -0.000000777 8 7 -0.000011325 -0.000000654 -0.000003549 9 7 -0.000004293 0.000005044 -0.000004887 10 6 -0.000000961 -0.000004452 0.000006840 11 6 -0.000000279 -0.000008980 0.000006704 12 6 0.000000947 -0.000016809 -0.000004629 13 6 -0.000008792 0.000015929 -0.000004097 14 6 0.000002582 -0.000005797 0.000004479 15 6 0.000003951 0.000006028 0.000004720 16 6 0.000020554 -0.000001473 -0.000000992 17 6 -0.000001803 0.000004878 0.000000674 18 6 0.000001315 -0.000003626 0.000003260 19 6 0.000006799 -0.000013123 0.000007474 20 6 0.000001331 -0.000001035 0.000000475 21 6 0.000000922 -0.000002037 -0.000009406 22 6 0.000006233 -0.000002674 -0.000005433 23 6 -0.000005353 0.000004677 -0.000000795 24 6 -0.000003019 0.000000946 0.000002901 25 6 -0.000005814 0.000002501 0.000003208 26 6 0.000001364 -0.000003809 0.000003433 27 6 0.000004147 -0.000000192 -0.000002227 28 6 -0.000009984 0.000000351 0.000011760 29 6 0.000004356 0.000003152 -0.000003874 30 6 0.000002748 -0.000000203 -0.000002199 31 6 -0.000005723 -0.000001911 0.000006761 32 1 0.000001377 0.000001824 -0.000000387 33 1 -0.000000182 0.000002477 0.000000212 34 1 -0.000004480 0.000003966 -0.000000906 35 1 0.000001061 0.000001168 -0.000001507 36 1 0.000000050 0.000000707 0.000000765 37 1 -0.000001626 -0.000000516 0.000000395 38 1 0.000000481 -0.000001328 -0.000000569 39 1 -0.000001074 -0.000000535 0.000000663 40 1 -0.000000870 -0.000000011 -0.000001766 41 1 0.000000286 0.000000607 -0.000001255 42 1 -0.000000764 0.000000917 0.000001352 43 1 -0.000000121 0.000000951 -0.000000258 44 1 -0.000001798 0.000003171 -0.000004754 45 1 0.000003075 0.000001319 0.000002976 46 1 -0.000001445 0.000000566 -0.000000953 47 1 -0.000002977 -0.000001867 0.000000033 48 1 0.000000367 0.000001017 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020554 RMS 0.000004833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010485 RMS 0.000002902 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= -4.99D-08 DEPred=-5.26D-08 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.48D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00282 0.00334 0.00766 0.00959 Eigenvalues --- 0.01009 0.01115 0.01281 0.01554 0.01639 Eigenvalues --- 0.01811 0.01884 0.02020 0.02109 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02218 Eigenvalues --- 0.02227 0.02238 0.02243 0.02248 0.02263 Eigenvalues --- 0.02265 0.02272 0.02291 0.02298 0.02305 Eigenvalues --- 0.02391 0.02472 0.02523 0.02569 0.03165 Eigenvalues --- 0.04387 0.04433 0.04608 0.05109 0.05418 Eigenvalues --- 0.05515 0.05604 0.05913 0.06034 0.06661 Eigenvalues --- 0.06945 0.08219 0.08472 0.09565 0.12686 Eigenvalues --- 0.15200 0.15693 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16024 0.16084 0.16600 0.17098 Eigenvalues --- 0.18701 0.19242 0.20458 0.22016 0.22204 Eigenvalues --- 0.22333 0.22912 0.23003 0.23475 0.23621 Eigenvalues --- 0.23958 0.24386 0.24737 0.24911 0.24987 Eigenvalues --- 0.25001 0.25051 0.25167 0.25822 0.25952 Eigenvalues --- 0.26827 0.27847 0.28855 0.29629 0.30362 Eigenvalues --- 0.30846 0.32615 0.33386 0.34534 0.34658 Eigenvalues --- 0.34699 0.34737 0.35006 0.35048 0.35435 Eigenvalues --- 0.35500 0.35534 0.35545 0.35580 0.35621 Eigenvalues --- 0.35669 0.35839 0.35933 0.36105 0.36308 Eigenvalues --- 0.38017 0.39883 0.40428 0.42194 0.42792 Eigenvalues --- 0.43343 0.43630 0.45072 0.46085 0.46896 Eigenvalues --- 0.46922 0.47083 0.47227 0.47276 0.47630 Eigenvalues --- 0.48085 0.48564 0.49065 0.50666 0.52391 Eigenvalues --- 0.52554 0.53196 0.53961 0.55970 0.60263 Eigenvalues --- 0.64526 0.65675 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.77926280D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06557 0.08307 -0.02992 -0.12451 -0.01915 RFO-DIIS coefs: -0.01578 0.03240 0.01598 -0.00515 -0.00251 Iteration 1 RMS(Cart)= 0.00030001 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27960 0.00000 0.00001 0.00001 0.00002 3.27961 R2 3.24818 -0.00000 -0.00000 -0.00001 -0.00001 3.24817 R3 2.56559 -0.00000 -0.00000 -0.00001 -0.00001 2.56558 R4 2.54187 0.00001 0.00000 0.00001 0.00001 2.54188 R5 2.65703 -0.00001 0.00002 -0.00003 -0.00001 2.65703 R6 1.84514 -0.00000 -0.00001 0.00000 -0.00001 1.84513 R7 2.55545 0.00001 -0.00002 0.00004 0.00002 2.55547 R8 2.54044 -0.00001 0.00002 -0.00003 -0.00001 2.54042 R9 2.73643 0.00000 0.00002 0.00000 0.00002 2.73645 R10 2.48956 -0.00000 -0.00001 -0.00000 -0.00001 2.48955 R11 2.56705 0.00000 0.00002 -0.00001 0.00001 2.56706 R12 2.49155 0.00000 -0.00003 0.00003 0.00001 2.49155 R13 2.45696 -0.00001 0.00000 -0.00001 -0.00001 2.45695 R14 2.61079 0.00000 -0.00001 0.00001 0.00001 2.61080 R15 2.18676 -0.00001 0.00001 -0.00001 -0.00000 2.18676 R16 2.04264 0.00000 -0.00001 0.00001 0.00000 2.04265 R17 2.04166 0.00000 -0.00001 0.00001 0.00000 2.04167 R18 2.93261 -0.00001 0.00001 -0.00003 -0.00002 2.93259 R19 2.05951 0.00000 -0.00000 0.00001 0.00001 2.05952 R20 2.05861 0.00000 -0.00001 0.00001 0.00000 2.05861 R21 2.95439 -0.00000 0.00002 -0.00002 0.00000 2.95439 R22 2.88273 -0.00000 -0.00001 -0.00002 -0.00003 2.88271 R23 2.90098 -0.00001 -0.00000 -0.00002 -0.00003 2.90095 R24 2.84748 0.00000 -0.00003 0.00003 0.00000 2.84748 R25 2.06339 -0.00000 -0.00001 0.00001 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00001 2.06202 R27 2.06349 0.00000 -0.00000 0.00001 0.00001 2.06350 R28 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R29 2.57679 -0.00000 0.00001 -0.00001 -0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78487 -0.00000 0.00001 -0.00002 -0.00000 2.78486 R32 2.71043 0.00001 -0.00001 0.00002 0.00001 2.71044 R33 2.64353 -0.00001 0.00000 -0.00002 -0.00001 2.64351 R34 2.64196 -0.00001 0.00000 -0.00002 -0.00002 2.64194 R35 2.61456 0.00000 0.00001 0.00000 0.00001 2.61457 R36 2.04841 0.00000 -0.00000 0.00001 0.00000 2.04841 R37 2.64192 -0.00001 0.00000 -0.00002 -0.00002 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64031 -0.00000 0.00000 -0.00001 -0.00001 2.64030 R40 2.61640 0.00000 0.00001 0.00000 0.00001 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00001 2.04803 R42 2.04624 0.00000 -0.00000 0.00001 0.00000 2.04624 R43 2.63135 0.00000 0.00000 0.00000 0.00001 2.63136 R44 2.63172 0.00000 -0.00001 0.00001 0.00000 2.63172 R45 2.61497 -0.00001 -0.00001 -0.00001 -0.00002 2.61495 R46 2.04333 -0.00000 0.00001 -0.00000 0.00000 2.04333 R47 2.61360 -0.00000 0.00001 -0.00001 0.00000 2.61360 R48 2.62497 -0.00000 -0.00001 0.00000 -0.00001 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61174 0.00000 0.00001 0.00001 0.00001 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00003 0.00004 0.00001 1.56204 A2 1.86572 -0.00001 0.00008 -0.00013 -0.00005 1.86567 A3 1.90973 -0.00000 0.00004 -0.00006 -0.00002 1.90971 A4 2.11080 -0.00000 -0.00007 0.00005 -0.00002 2.11078 A5 2.26228 0.00000 0.00003 0.00001 0.00003 2.26231 A6 1.79081 0.00000 -0.00008 0.00010 0.00002 1.79083 A7 1.78780 0.00000 -0.00007 0.00007 0.00000 1.78780 A8 1.96102 0.00000 -0.00002 0.00003 0.00001 1.96104 A9 2.00715 -0.00000 0.00010 -0.00011 -0.00001 2.00714 A10 2.12438 0.00000 -0.00005 0.00007 0.00002 2.12440 A11 2.15163 -0.00000 -0.00005 0.00003 -0.00001 2.15162 A12 1.92928 0.00000 0.00001 -0.00000 0.00001 1.92929 A13 2.14567 0.00000 -0.00001 -0.00000 -0.00001 2.14565 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96760 0.00001 0.00003 0.00001 0.00003 1.96764 A16 1.89949 -0.00000 0.00002 -0.00003 -0.00001 1.89949 A17 1.85541 -0.00001 -0.00003 -0.00003 -0.00005 1.85535 A18 1.92583 -0.00000 0.00001 -0.00002 -0.00001 1.92582 A19 1.91599 -0.00000 -0.00002 0.00004 0.00001 1.91601 A20 1.89713 0.00000 -0.00001 0.00003 0.00002 1.89715 A21 1.91641 0.00000 -0.00001 0.00002 0.00000 1.91641 A22 1.92465 -0.00001 -0.00002 -0.00005 -0.00007 1.92458 A23 1.86872 -0.00000 0.00002 -0.00006 -0.00004 1.86868 A24 1.91263 -0.00000 -0.00000 0.00001 0.00001 1.91264 A25 1.91346 0.00000 -0.00000 0.00005 0.00005 1.91351 A26 1.92757 0.00001 0.00001 0.00004 0.00005 1.92762 A27 1.94685 0.00000 -0.00000 -0.00000 -0.00000 1.94685 A28 1.93308 0.00000 -0.00010 0.00010 -0.00000 1.93308 A29 1.88249 -0.00000 0.00006 -0.00007 -0.00001 1.88249 A30 1.90829 -0.00000 0.00004 -0.00002 0.00002 1.90831 A31 1.90203 0.00000 0.00001 -0.00002 -0.00001 1.90203 A32 1.88983 0.00000 -0.00001 0.00001 0.00001 1.88984 A33 1.92280 0.00000 0.00004 -0.00001 0.00003 1.92283 A34 1.92691 0.00000 -0.00001 0.00001 -0.00000 1.92691 A35 1.93334 -0.00000 -0.00003 0.00000 -0.00002 1.93331 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89492 -0.00000 0.00001 -0.00000 0.00000 1.89492 A38 1.88848 0.00000 -0.00001 0.00000 -0.00000 1.88848 A39 1.98312 -0.00000 0.00003 -0.00004 -0.00001 1.98311 A40 2.14022 -0.00001 -0.00002 -0.00003 -0.00005 2.14017 A41 2.15948 0.00001 -0.00001 0.00007 0.00006 2.15955 A42 1.92827 -0.00000 0.00003 -0.00003 -0.00000 1.92827 A43 2.11015 0.00000 -0.00001 0.00002 0.00000 2.11016 A44 2.24453 0.00000 -0.00001 0.00001 -0.00000 2.24453 A45 1.99024 0.00000 -0.00001 0.00000 -0.00000 1.99024 A46 2.08617 -0.00000 0.00001 -0.00001 0.00000 2.08617 A47 2.20670 0.00000 0.00000 0.00000 0.00000 2.20670 A48 2.11287 0.00000 0.00001 0.00000 0.00001 2.11288 A49 2.09389 0.00000 -0.00000 0.00000 -0.00000 2.09388 A50 2.07642 -0.00000 -0.00001 -0.00000 -0.00001 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09760 -0.00000 -0.00000 0.00000 -0.00000 2.09760 A53 2.07769 -0.00000 -0.00000 -0.00000 -0.00000 2.07769 A54 2.08993 0.00000 -0.00000 0.00001 0.00001 2.08993 A55 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A56 2.09321 -0.00000 0.00001 -0.00001 -0.00001 2.09321 A57 2.09329 0.00000 -0.00000 0.00001 0.00001 2.09330 A58 2.09526 0.00000 -0.00000 0.00001 0.00001 2.09527 A59 2.09463 -0.00000 0.00001 -0.00002 -0.00001 2.09461 A60 2.09044 0.00000 -0.00001 0.00001 0.00000 2.09044 A61 2.09307 -0.00000 0.00001 -0.00001 -0.00001 2.09306 A62 2.09968 -0.00000 0.00000 -0.00000 0.00000 2.09968 A63 2.10715 0.00000 0.00001 -0.00000 0.00001 2.10716 A64 2.08330 -0.00000 -0.00001 -0.00000 -0.00001 2.08329 A65 2.09271 0.00000 0.00001 0.00000 0.00001 2.09272 A66 2.10543 -0.00001 -0.00000 -0.00003 -0.00003 2.10541 A67 2.13542 0.00001 0.00000 0.00002 0.00003 2.13545 A68 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09186 0.00000 0.00001 -0.00000 0.00000 2.09186 A70 2.09003 0.00000 0.00001 0.00001 0.00001 2.09004 A71 2.10130 -0.00000 -0.00001 -0.00000 -0.00002 2.10128 A72 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A73 2.07444 -0.00000 0.00001 -0.00001 -0.00001 2.07443 A74 2.13981 0.00000 -0.00001 0.00002 0.00001 2.13982 A75 2.06200 -0.00000 0.00001 -0.00001 -0.00001 2.06199 A76 2.09839 0.00000 -0.00001 0.00002 0.00001 2.09840 A77 2.12280 0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07906 0.00000 -0.00000 0.00001 0.00001 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00001 -0.00001 2.12303 A80 2.08108 -0.00000 0.00001 -0.00001 0.00000 2.08108 A81 2.07841 0.00001 -0.00000 0.00002 0.00002 2.07844 A82 2.05333 -0.00000 -0.00000 -0.00001 -0.00001 2.05332 A83 2.15143 -0.00000 0.00000 -0.00001 -0.00001 2.15142 A84 3.14078 -0.00000 -0.00005 0.00003 -0.00002 3.14076 A85 3.14277 -0.00001 -0.00005 -0.00005 -0.00010 3.14266 D1 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D2 3.11366 0.00000 0.00005 -0.00001 0.00004 3.11369 D3 0.00703 -0.00000 -0.00002 -0.00004 -0.00007 0.00696 D4 -3.11364 -0.00000 -0.00000 -0.00005 -0.00005 -3.11370 D5 1.25220 -0.00000 -0.00011 -0.00003 -0.00014 1.25206 D6 -0.85706 0.00000 -0.00009 -0.00002 -0.00011 -0.85717 D7 -2.95482 -0.00000 -0.00011 -0.00000 -0.00011 -2.95493 D8 0.00146 0.00000 0.00002 0.00002 0.00004 0.00150 D9 3.11620 -0.00000 0.00001 -0.00007 -0.00006 3.11614 D10 -0.00236 -0.00000 -0.00002 -0.00002 -0.00003 -0.00239 D11 -3.13595 0.00000 0.00004 -0.00002 0.00002 -3.13594 D12 -3.11405 0.00000 0.00000 0.00008 0.00008 -3.11397 D13 0.03554 0.00000 0.00006 0.00007 0.00013 0.03567 D14 -1.57015 0.00000 0.00012 0.00005 0.00016 -1.56999 D15 2.57044 0.00000 0.00007 0.00009 0.00015 2.57059 D16 0.52987 0.00000 0.00009 0.00008 0.00016 0.53003 D17 1.53857 0.00000 0.00010 -0.00006 0.00004 1.53860 D18 -0.60403 -0.00000 0.00005 -0.00002 0.00003 -0.60400 D19 -2.64460 0.00000 0.00007 -0.00003 0.00004 -2.64457 D20 -0.00015 -0.00000 -0.00003 -0.00002 -0.00004 -0.00019 D21 3.13439 -0.00000 0.00001 -0.00003 -0.00002 3.13437 D22 -0.00121 0.00000 0.00002 0.00001 0.00002 -0.00118 D23 -3.13562 0.00000 -0.00002 0.00002 0.00000 -3.13562 D24 0.00209 -0.00000 0.00000 0.00000 0.00001 0.00210 D25 3.13534 -0.00000 -0.00006 0.00001 -0.00005 3.13529 D26 -0.00687 -0.00000 0.00002 -0.00009 -0.00007 -0.00694 D27 -3.12026 -0.00000 -0.00002 0.00000 -0.00002 -3.12029 D28 0.01262 0.00000 -0.00004 0.00005 0.00001 0.01263 D29 3.14145 0.00000 -0.00001 0.00004 0.00003 3.14148 D30 0.91516 -0.00000 -0.00028 -0.00001 -0.00029 0.91487 D31 3.03166 -0.00001 -0.00031 -0.00006 -0.00037 3.03129 D32 -1.13328 0.00000 -0.00030 0.00003 -0.00027 -1.13355 D33 3.04295 0.00000 -0.00022 -0.00006 -0.00028 3.04267 D34 -1.12373 -0.00001 -0.00025 -0.00011 -0.00036 -1.12409 D35 0.99451 0.00000 -0.00024 -0.00002 -0.00026 0.99426 D36 -1.14970 0.00000 -0.00024 -0.00001 -0.00025 -1.14995 D37 0.96680 -0.00000 -0.00028 -0.00006 -0.00033 0.96647 D38 3.08505 0.00000 -0.00026 0.00003 -0.00023 3.08481 D39 -1.04972 0.00000 -0.00000 0.00000 -0.00000 -1.04973 D40 1.08011 -0.00000 -0.00002 0.00004 0.00001 1.08012 D41 -3.13786 0.00000 -0.00005 0.00007 0.00001 -3.13785 D42 3.12194 0.00000 0.00003 0.00001 0.00004 3.12197 D43 -1.03142 0.00000 0.00001 0.00004 0.00005 -1.03137 D44 1.03380 0.00000 -0.00002 0.00008 0.00005 1.03385 D45 1.01221 -0.00000 0.00002 -0.00008 -0.00006 1.01215 D46 -3.14114 -0.00000 0.00000 -0.00005 -0.00005 -3.14119 D47 -1.07592 -0.00000 -0.00003 -0.00002 -0.00005 -1.07597 D48 -0.01252 -0.00000 0.00001 -0.00003 -0.00002 -0.01254 D49 -3.13730 -0.00000 0.00005 -0.00004 0.00001 -3.13729 D50 2.06556 0.00000 0.00001 -0.00002 -0.00002 2.06554 D51 -1.05922 0.00000 0.00004 -0.00003 0.00001 -1.05921 D52 -2.10841 0.00000 0.00002 0.00004 0.00006 -2.10835 D53 1.05000 0.00000 0.00005 0.00004 0.00009 1.05009 D54 1.00142 0.00000 0.00004 0.00005 0.00010 1.00152 D55 3.09613 0.00000 0.00006 0.00005 0.00011 3.09624 D56 -1.09549 0.00000 0.00002 0.00006 0.00009 -1.09540 D57 -1.14264 0.00000 0.00014 -0.00005 0.00009 -1.14255 D58 0.95207 0.00000 0.00016 -0.00005 0.00011 0.95217 D59 3.04363 0.00000 0.00012 -0.00004 0.00008 3.04371 D60 3.07797 -0.00000 0.00013 -0.00004 0.00008 3.07805 D61 -1.11051 -0.00000 0.00014 -0.00005 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3.11252 0.00000 0.00001 0.00001 0.00002 3.11254 D81 -3.13150 -0.00000 -0.00001 -0.00001 -0.00002 -3.13152 D82 0.00284 -0.00000 -0.00001 -0.00001 -0.00002 0.00282 D83 0.00779 -0.00000 -0.00000 -0.00001 -0.00001 0.00778 D84 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D85 0.00655 -0.00000 -0.00000 -0.00001 -0.00001 0.00655 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00001 3.13902 D87 -3.11711 -0.00000 -0.00001 -0.00000 -0.00001 -3.11712 D88 0.01537 -0.00000 -0.00001 0.00000 -0.00001 0.01536 D89 3.13945 0.00000 -0.00001 0.00000 -0.00001 3.13945 D90 0.00108 0.00000 -0.00000 0.00000 -0.00000 0.00107 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13144 -0.00000 -0.00000 -0.00000 -0.00001 -3.13144 D93 3.14064 -0.00000 0.00001 -0.00000 0.00001 3.14065 D94 0.00206 -0.00000 0.00001 0.00000 0.00001 0.00207 D95 -0.00417 -0.00000 0.00001 0.00000 0.00001 -0.00416 D96 3.14043 0.00000 0.00000 0.00000 0.00001 3.14044 D97 -0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00033 D98 -3.13463 0.00000 -0.00000 0.00000 -0.00000 -3.13463 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12587 0.00000 0.00002 0.00001 0.00003 -3.12584 D102 0.01405 0.00000 0.00004 -0.00001 0.00003 0.01408 D103 -0.00022 -0.00000 -0.00001 0.00002 0.00000 -0.00022 D104 3.13969 -0.00000 0.00001 -0.00000 0.00000 3.13970 D105 -0.01294 0.00000 0.00002 -0.00001 0.00002 -0.01292 D106 3.12553 -0.00000 -0.00001 -0.00001 -0.00002 3.12551 D107 -3.13829 0.00000 0.00005 -0.00001 0.00004 -3.13825 D108 0.00018 0.00000 0.00002 -0.00001 0.00001 0.00018 D109 3.14152 -0.00000 0.00001 -0.00002 -0.00001 3.14150 D110 0.00014 0.00000 -0.00001 0.00001 -0.00000 0.00013 D111 0.00161 -0.00000 -0.00001 -0.00001 -0.00002 0.00160 D112 -3.13977 0.00000 -0.00003 0.00003 -0.00001 -3.13977 D113 -3.14137 0.00000 0.00001 -0.00000 0.00001 -3.14136 D114 -0.00018 0.00000 -0.00002 0.00003 0.00001 -0.00017 D115 0.00001 -0.00000 0.00003 -0.00004 -0.00000 0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D117 -0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00005 D118 -3.14102 -0.00000 -0.00004 0.00003 -0.00001 -3.14103 D119 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14124 D120 0.00098 -0.00000 -0.00001 -0.00000 -0.00001 0.00097 D121 3.13847 -0.00000 -0.00003 -0.00001 -0.00005 3.13842 D122 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 D123 -0.00374 -0.00000 -0.00002 -0.00001 -0.00003 -0.00377 D124 3.14094 0.00000 0.00001 -0.00001 0.00000 3.14095 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001733 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-8.742072D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976112 7.927227 6.670247 2 9 0 -1.999912 10.813936 2.821507 3 9 0 2.358034 9.390983 -0.063493 4 8 0 1.085880 8.422088 4.459165 5 7 0 1.126837 11.192003 5.092904 6 7 0 2.131137 10.913695 5.954666 7 7 0 2.718997 12.602193 4.577355 8 7 0 -0.489979 7.382007 6.489472 9 7 0 3.765292 4.253788 11.995062 10 6 0 3.058114 11.782505 5.606162 11 6 0 1.499186 12.197874 4.282463 12 6 0 -0.103220 10.428122 5.111459 13 6 0 -0.055754 9.191903 4.174560 14 6 0 -1.349070 8.335708 4.370689 15 6 0 -1.361719 7.112816 3.442807 16 6 0 -1.474873 7.878217 5.800861 17 6 0 -2.192291 7.232034 8.032894 18 6 0 -0.872842 7.015631 7.765376 19 6 0 2.983701 4.723243 11.282463 20 6 0 0.122314 6.433596 8.683336 21 6 0 -0.113705 6.375380 10.060938 22 6 0 0.818103 5.813496 10.915511 23 6 0 2.013685 5.304244 10.400007 24 6 0 2.264666 5.364900 9.026884 25 6 0 1.323830 5.925955 8.180128 26 6 0 0.064206 9.651612 2.724969 27 6 0 1.173726 9.302468 1.959466 28 6 0 1.274975 9.743856 0.651891 29 6 0 0.308069 10.531844 0.054388 30 6 0 -0.804041 10.887710 0.806776 31 6 0 -0.902394 10.445311 2.112439 32 1 0 4.010516 11.832164 6.114941 33 1 0 0.857427 12.599504 3.511679 34 1 0 0.928615 7.988816 5.319922 35 1 0 -2.207932 8.967989 4.136564 36 1 0 -2.742391 7.007108 8.933746 37 1 0 -1.026646 6.787447 10.475350 38 1 0 0.628891 5.774307 11.981821 39 1 0 3.192440 4.970654 8.628938 40 1 0 1.513347 5.968202 7.114854 41 1 0 1.952149 8.688857 2.391570 42 1 0 0.426745 10.856153 -0.972192 43 1 0 -1.595557 11.502431 0.395326 44 1 0 -0.928415 11.083225 4.832774 45 1 0 -0.246770 10.104566 6.141719 46 1 0 -0.475853 6.499771 3.616225 47 1 0 -2.249347 6.504160 3.627250 48 1 0 -1.371415 7.421310 2.396127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909058 0.000000 3 F 8.714296 5.416615 0.000000 4 O 4.651188 4.233790 4.797038 0.000000 5 N 5.475487 3.883135 5.598924 2.841783 0.000000 6 N 5.959449 5.185769 6.211954 3.088234 1.352297 7 N 7.659619 5.343124 5.655054 4.489357 2.188470 8 N 2.551628 5.245188 7.422164 2.772588 4.368131 9 N 9.343144 12.665987 13.182561 9.019075 10.136077 10 C 7.239291 5.854576 6.193099 4.061738 2.083737 11 C 6.630854 4.036504 5.244387 3.802447 1.344334 12 C 4.115556 2.998362 5.823535 2.421492 1.448067 13 C 4.044299 2.870800 4.881301 1.406038 2.498455 14 C 2.846417 2.994190 5.875219 2.438088 3.848393 15 C 3.699445 3.806782 5.596495 2.955996 5.055244 16 C 1.735497 4.215526 7.167308 2.941666 4.272151 17 C 1.718859 6.326578 9.535094 4.993413 5.944872 18 C 2.540484 6.335554 8.796139 4.092156 5.346298 19 C 8.188860 11.555116 12.284542 7.990029 9.143491 20 C 3.985436 7.619203 9.500084 4.767198 6.045056 21 C 4.700892 8.698730 10.849307 6.083410 7.029947 22 C 6.073400 9.922625 11.649392 6.968562 7.932616 23 C 6.759380 10.193102 11.238543 6.773136 7.976061 24 C 6.291663 9.294370 9.942486 5.621387 7.122217 25 C 4.977382 7.978373 9.001849 4.486966 6.107456 26 C 5.270887 2.370844 3.620097 2.358598 3.018129 27 C 6.426811 3.619341 2.345801 2.651657 3.659368 28 C 7.588972 4.071510 1.345106 4.034621 4.673507 29 C 7.831952 3.614319 2.349003 4.945515 5.147119 30 C 6.918284 2.344077 3.605035 4.794897 4.710815 31 C 5.604879 1.357648 4.059148 3.681547 3.682186 32 H 8.023084 6.928834 6.845663 4.787871 3.125696 33 H 6.819292 3.439328 5.032721 4.289607 2.133990 34 H 4.132078 4.774898 5.743733 0.976401 3.217334 35 H 2.844791 2.275997 6.218316 3.354293 4.120862 36 H 2.454521 7.238969 10.613553 6.056377 6.872869 37 H 4.424740 8.702941 11.371090 6.582500 7.280682 38 H 6.770814 10.780529 12.694876 7.988112 8.778186 39 H 7.115394 9.738106 9.787436 5.808355 7.448183 40 H 4.918404 7.365932 7.997350 3.641012 5.614781 41 H 6.570762 4.507726 2.585548 2.257551 3.774134 42 H 8.863686 4.503621 2.588887 5.988220 6.114599 43 H 7.352731 2.554190 4.505509 5.761372 5.438293 44 H 4.186848 2.294737 6.134971 3.358366 2.074502 45 H 3.531212 3.821062 6.767486 2.727211 2.041893 46 H 4.197139 4.643958 5.470864 2.616268 5.173610 47 H 3.437025 4.391538 6.571400 3.936276 5.960087 48 H 4.593376 3.476474 4.882432 3.360950 5.266118 6 7 8 9 10 6 N 0.000000 7 N 2.256899 0.000000 8 N 4.430472 6.419039 0.000000 9 N 9.138446 11.216638 7.629194 0.000000 10 C 1.317412 1.358430 5.721327 9.899481 0.000000 11 C 2.201077 1.318474 5.658643 11.301678 2.086855 12 C 2.437033 3.602327 3.365609 10.023561 3.474639 13 C 3.303912 4.414925 2.970369 10.007279 4.296147 14 C 4.611599 5.898710 2.477262 10.047380 5.729754 15 C 5.740745 6.933448 3.180339 10.373107 6.783879 16 C 4.716046 6.434397 1.300164 8.886166 5.985762 17 C 6.046957 8.056060 2.302718 7.749937 7.359522 18 C 5.243802 7.367120 1.381574 6.857865 6.545052 19 C 8.211819 10.349222 6.489086 1.157182 9.058648 20 C 5.617142 7.851969 2.467270 5.384272 6.833648 21 C 6.518979 8.767387 3.729644 4.825827 7.690414 22 C 7.235058 9.480085 4.874538 3.504860 8.296740 23 C 7.158267 9.362735 5.087014 2.591484 8.126478 24 C 6.343932 8.507828 4.253851 3.506641 7.315501 25 C 5.521048 7.713535 2.875466 4.828106 6.628139 26 C 4.036830 4.380088 4.430543 11.347650 4.669632 27 C 4.412971 4.486579 5.193943 11.529032 4.795821 28 C 5.497359 5.066020 6.539935 12.845624 5.646280 29 C 6.187299 5.527761 7.208929 13.926452 6.320529 30 C 5.925936 5.437694 6.684432 13.786424 6.225031 31 C 4.917764 4.882870 5.358390 12.561389 5.447918 32 H 2.097937 2.150613 6.340239 9.595194 1.080922 33 H 3.229934 2.145021 6.156706 12.250488 3.146008 34 H 3.225504 5.004011 1.936098 8.158105 4.359906 35 H 5.091050 6.138108 3.317059 10.938880 6.149184 36 H 6.920087 8.950412 3.344904 7.700803 8.217244 37 H 6.887242 9.089965 4.065555 5.629532 8.083617 38 H 8.062050 10.286627 5.831163 3.485565 9.091128 39 H 6.602865 8.653315 4.894093 3.488961 7.453626 40 H 5.117187 7.204328 2.530467 5.641534 6.202305 41 H 4.204473 4.547517 4.946175 10.732399 4.596457 42 H 7.133697 6.253043 8.281698 14.929394 7.145416 43 H 6.718715 6.108537 7.439007 14.691338 6.991989 44 H 3.263164 3.959307 4.078713 10.953104 4.120623 45 H 2.518753 4.181046 2.755433 9.197275 3.744938 46 H 5.634486 6.954883 3.005676 9.655914 6.660034 47 H 6.636981 7.922951 3.472508 10.548002 7.742491 48 H 6.093261 6.952034 4.187356 11.338365 6.996076 11 12 13 14 15 11 C 0.000000 12 C 2.527244 0.000000 13 C 3.386051 1.551860 0.000000 14 C 4.799654 2.545404 1.563395 0.000000 15 C 5.894710 3.919116 2.561954 1.535118 0.000000 16 C 5.459853 2.976361 2.526762 1.506824 2.481746 17 C 7.235489 4.807700 4.826243 3.916742 4.666150 18 C 6.679284 4.390978 4.277587 3.673322 4.351212 19 C 10.347651 8.952989 8.929137 8.921627 9.276472 20 C 7.381758 5.363339 5.288575 4.937805 5.488791 21 C 8.360240 6.397044 6.525765 6.143936 6.775028 22 C 9.231547 7.471989 7.590631 7.341177 7.891840 23 C 9.230990 7.661863 7.625789 7.539932 7.941467 24 C 8.353743 6.824489 6.601163 6.600375 6.883879 25 C 7.386441 5.632292 5.349228 5.240528 5.573421 26 C 3.311858 2.515220 1.525463 2.537193 2.999006 27 C 3.726341 3.582283 2.535841 3.621205 3.663790 28 C 4.387884 4.717562 3.805875 4.764237 4.654432 29 C 4.697982 5.074828 4.347830 5.118552 5.095030 30 C 4.370559 4.385507 3.844173 4.417154 4.637832 31 C 3.680770 3.103723 2.557376 3.122441 3.617511 32 H 3.130255 4.461069 5.222127 6.632706 7.633705 33 H 1.080403 2.863047 3.589576 4.877139 5.918876 34 H 4.372418 2.656757 1.930869 2.491832 3.088132 35 H 4.918960 2.740843 2.164129 1.091896 2.153844 36 H 8.159011 5.768747 5.885677 4.952576 5.662847 37 H 8.602581 6.548172 6.813516 6.306184 7.048035 38 H 10.064777 8.330417 8.549972 8.270576 8.869548 39 H 8.601840 7.281345 6.943428 7.076834 7.226698 40 H 6.843351 5.149541 4.636772 4.618329 4.802090 41 H 4.011714 3.827190 2.731993 3.865188 3.817162 42 H 5.528268 6.121674 5.430617 6.168675 6.058333 43 H 5.017062 5.061929 4.689579 5.088458 5.348883 44 H 2.727367 1.089850 2.184464 2.817681 4.228937 45 H 3.299565 1.089372 2.176960 2.735045 4.180646 46 H 6.067374 4.219778 2.781330 2.168499 1.091172 47 H 6.848298 4.712348 3.512174 2.172043 1.091955 48 H 5.883382 4.245264 2.833512 2.176125 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.431915 0.000000 18 C 2.228410 1.363577 0.000000 19 C 7.738262 6.606408 5.700690 0.000000 20 C 3.598137 2.533372 1.473686 4.227092 0.000000 21 C 4.718003 3.027761 2.501163 3.716935 1.398886 22 C 5.973311 4.402749 3.771972 2.452167 2.418936 23 C 6.320404 5.197098 4.266399 1.434302 2.792791 24 C 5.541492 4.933424 3.763014 2.452829 2.418638 25 C 4.159925 3.753748 2.486922 3.718356 1.398055 26 C 3.869730 6.254615 5.764734 10.297717 6.772085 27 C 4.878513 7.245916 6.567089 10.543414 7.385548 28 C 6.128146 8.532900 7.915680 11.880040 8.763022 29 C 6.575909 8.988721 8.556731 12.921630 9.554521 30 C 5.869238 8.216325 7.963658 12.731365 9.096013 31 C 4.530140 6.858628 6.612055 11.486215 7.766632 32 H 6.769183 7.957044 7.054793 8.848412 7.131571 33 H 5.741997 7.651922 7.229620 11.266837 8.081141 34 H 2.453628 4.203926 3.189449 7.102059 3.792279 35 H 2.120110 4.265581 4.331564 9.799735 5.703186 36 H 3.490042 1.079229 2.204625 6.597018 2.932261 37 H 4.820947 2.742622 2.723910 4.582058 2.157924 38 H 6.859775 5.067352 4.644835 2.671885 3.401659 39 H 6.183506 5.870642 4.631867 2.673196 3.401299 40 H 3.782088 4.021420 2.685924 4.591386 2.147487 41 H 4.901519 7.150053 6.297464 9.789697 6.929705 42 H 7.639275 10.054113 9.632427 13.940129 10.624543 43 H 6.509171 8.770681 8.658599 13.618251 9.865864 44 H 3.392328 5.164284 5.014835 9.866738 6.127798 45 H 2.565356 3.951333 3.545384 8.113065 4.480185 46 H 2.769620 4.794720 4.199901 8.596265 5.102725 47 H 2.685597 4.465732 4.390952 9.442391 5.585138 48 H 3.436813 5.699369 5.407586 10.257366 6.537262 21 22 23 24 25 21 C 0.000000 22 C 1.383573 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783341 2.420887 1.397189 0.000000 25 C 2.409551 2.784012 2.406301 1.384540 0.000000 26 C 8.036279 9.076589 9.033619 7.932973 6.725023 27 C 8.709717 9.618219 9.377316 8.163516 7.079549 28 C 10.089858 10.999925 10.736927 9.502381 8.441156 29 C 10.843668 11.852718 11.716175 10.537137 9.395405 30 C 10.318779 11.426527 11.451845 10.367669 9.138554 31 C 8.964653 10.094944 10.179286 9.146059 7.886539 32 H 7.896619 8.334347 8.059955 7.304307 6.809301 33 H 9.087112 10.043315 10.099842 9.205287 8.157708 34 H 5.115354 6.004569 5.847355 4.734082 3.548573 35 H 6.797472 8.066092 8.394986 7.543316 6.170715 36 H 2.929101 4.246083 5.260221 5.270308 4.274457 37 H 1.083973 2.131999 3.383664 3.867096 3.396314 38 H 2.145350 1.083676 2.154240 3.402209 3.867661 39 H 3.867102 3.402392 2.153469 1.083769 2.146097 40 H 3.390060 3.866819 3.388717 2.141101 1.082825 41 H 8.272795 9.067046 8.694507 7.427903 6.444828 42 H 11.920545 12.918941 12.754175 11.554798 10.434395 43 H 11.041132 12.200985 12.310069 11.272729 10.011147 44 H 7.082461 8.235293 8.546734 7.777247 6.547887 45 H 5.411544 6.506637 6.803364 6.090642 4.907411 46 H 6.456079 7.444788 7.324396 6.170382 4.939366 47 H 6.780111 7.937570 8.092186 7.129536 5.816410 48 H 7.837419 8.941977 8.944437 7.836890 6.554014 26 27 28 29 30 26 C 0.000000 27 C 1.392455 0.000000 28 C 2.402525 1.383772 0.000000 29 C 2.822460 2.426942 1.383055 0.000000 30 C 2.441568 2.784465 2.377960 1.389070 0.000000 31 C 1.392647 2.374819 2.714070 2.389201 1.382081 32 H 5.640929 5.631582 6.456712 7.220058 7.228317 33 H 3.152487 3.657849 4.062937 4.065694 3.606552 34 H 3.200918 3.616411 4.999064 5.880299 5.636858 35 H 2.760897 4.035746 4.987540 5.043814 4.091910 36 H 7.308850 8.321372 9.603027 10.028562 9.212161 37 H 8.334375 9.148074 10.513713 11.153404 10.504430 38 H 10.051948 10.639190 12.022564 12.845261 12.372624 39 H 8.158067 8.204979 9.491754 10.619290 10.591016 40 H 5.910889 6.149041 7.488810 8.492921 8.328487 41 H 2.145317 1.081285 2.144312 3.400297 3.865632 42 H 3.905299 3.400961 2.143443 1.083110 2.163459 43 H 3.406990 3.867208 3.376147 2.163810 1.083362 44 H 2.734530 3.980703 4.912089 4.966476 4.032661 45 H 3.460643 4.489144 5.708242 6.127480 5.420838 46 H 3.319654 3.649804 4.730408 5.436803 5.220605 47 H 4.009127 4.725406 5.636421 5.960534 5.409205 48 H 2.672713 3.194867 3.929371 4.240263 3.855370 31 32 33 34 35 31 C 0.000000 32 H 6.486915 0.000000 33 H 3.113742 4.160259 0.000000 34 H 4.435641 4.990140 4.953106 0.000000 35 H 2.825596 7.126470 4.793204 3.492427 0.000000 36 H 7.857293 8.765192 8.580932 5.244022 5.209957 37 H 9.128729 8.356755 9.264041 5.643118 6.806645 38 H 11.025779 9.085885 10.880205 7.026719 8.932818 39 H 9.444802 7.353214 9.478290 5.018345 8.082335 40 H 7.134737 6.451491 7.575439 2.765244 5.631772 41 H 3.363252 5.289683 4.212627 3.180082 4.519867 42 H 3.383837 8.001467 4.830099 6.932835 6.050296 43 H 2.132242 8.015658 4.114894 6.555043 4.560182 44 H 2.794250 5.157315 2.689540 3.641599 2.568287 45 H 4.096467 4.594540 3.789601 2.556028 3.026320 46 H 4.243889 7.403074 6.244622 2.663150 3.059894 47 H 4.431886 8.588488 6.842414 3.894713 2.516262 48 H 3.073279 7.889892 5.746816 3.763081 2.474085 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.709151 2.456971 0.000000 39 H 6.281900 4.950825 4.296448 0.000000 40 H 4.743311 4.291348 4.950477 2.471215 0.000000 41 H 8.225998 8.822476 10.110317 7.366689 5.468448 42 H 11.089914 12.235725 13.916626 11.596114 9.511735 43 H 9.717395 11.142784 13.115123 11.549086 9.243649 44 H 6.059968 7.092393 9.039839 8.291914 6.110119 45 H 4.859813 5.512880 7.322890 6.661192 4.599404 46 H 5.802639 6.887215 8.469354 6.397020 4.059543 47 H 5.353032 6.962164 8.866555 7.548614 5.158343 48 H 6.692653 8.111381 9.929721 8.104469 5.718370 41 42 43 44 45 41 H 0.000000 42 H 4.282398 0.000000 43 H 4.948476 2.525369 0.000000 44 H 4.471032 5.965371 4.506857 0.000000 45 H 4.571990 7.185140 6.065830 1.770805 0.000000 46 H 3.490998 6.391113 6.054299 4.763702 4.407397 47 H 4.894117 6.874314 5.987946 4.915892 4.826572 48 H 3.557074 5.135865 4.550714 4.420761 4.742800 46 47 48 46 H 0.000000 47 H 1.773534 0.000000 48 H 1.771977 1.768500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303087 0.0724361 0.0654481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4755317343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000065 -0.000047 0.000053 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 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 -0.000000714 0.000001499 0.000001572 2 9 0.000002032 -0.000001409 0.000002020 3 9 0.000001414 0.000000432 -0.000001390 4 8 0.000002168 -0.000004853 0.000004767 5 7 0.000000051 0.000001892 -0.000001557 6 7 0.000002146 -0.000001957 0.000005847 7 7 -0.000001006 0.000001122 0.000000269 8 7 -0.000003950 0.000004148 -0.000004169 9 7 -0.000004096 0.000000555 -0.000004780 10 6 -0.000004489 -0.000002395 -0.000004374 11 6 -0.000000367 -0.000002393 0.000003402 12 6 0.000002446 -0.000003710 -0.000001270 13 6 -0.000002175 0.000003488 -0.000001264 14 6 0.000006246 0.000003564 0.000002247 15 6 -0.000003141 0.000001476 0.000000811 16 6 0.000002945 -0.000007346 0.000002015 17 6 -0.000001964 0.000000176 -0.000001110 18 6 0.000001000 -0.000000944 0.000000857 19 6 0.000004068 -0.000003583 0.000005412 20 6 0.000000048 0.000000139 -0.000001270 21 6 0.000000690 -0.000002249 -0.000000150 22 6 -0.000002327 0.000000779 -0.000003748 23 6 -0.000000047 -0.000000998 -0.000001532 24 6 -0.000004274 0.000001369 -0.000001837 25 6 0.000002218 -0.000000839 0.000000221 26 6 -0.000000896 0.000003453 -0.000000116 27 6 0.000004298 -0.000001641 -0.000001535 28 6 -0.000004786 0.000001373 0.000003348 29 6 0.000002931 0.000001658 -0.000002845 30 6 0.000001881 -0.000000301 0.000001155 31 6 -0.000001204 0.000002697 0.000000483 32 1 0.000000042 0.000000019 0.000000321 33 1 0.000000998 0.000001227 -0.000000887 34 1 0.000003470 -0.000002100 0.000001490 35 1 -0.000002177 0.000003201 -0.000000748 36 1 -0.000000540 -0.000000143 -0.000000142 37 1 -0.000000621 -0.000000671 0.000001122 38 1 -0.000000800 -0.000000999 0.000000647 39 1 0.000000631 -0.000001196 -0.000001067 40 1 0.000000693 -0.000000598 -0.000000638 41 1 -0.000001365 0.000001974 -0.000000611 42 1 -0.000000194 0.000000795 0.000001091 43 1 -0.000000642 0.000001058 0.000000609 44 1 -0.000000784 0.000001409 -0.000001960 45 1 -0.000000921 0.000000556 0.000001442 46 1 0.000000400 0.000001069 -0.000000030 47 1 0.000000256 -0.000000145 -0.000000438 48 1 0.000000410 -0.000000660 -0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007346 RMS 0.000002286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009726 RMS 0.000001871 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= -5.89D-09 DEPred=-8.74D-09 R= 6.74D-01 Trust test= 6.74D-01 RLast= 1.13D-03 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00297 0.00341 0.00774 0.00854 Eigenvalues --- 0.00974 0.01119 0.01269 0.01535 0.01641 Eigenvalues --- 0.01811 0.01884 0.02026 0.02113 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02218 Eigenvalues --- 0.02227 0.02238 0.02243 0.02249 0.02263 Eigenvalues --- 0.02264 0.02275 0.02293 0.02301 0.02310 Eigenvalues --- 0.02392 0.02475 0.02529 0.02581 0.03163 Eigenvalues --- 0.04342 0.04594 0.04758 0.05113 0.05405 Eigenvalues --- 0.05551 0.05610 0.05942 0.06535 0.06618 Eigenvalues --- 0.06969 0.08308 0.08439 0.09548 0.12657 Eigenvalues --- 0.15560 0.15738 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16017 0.16032 0.16221 0.16868 0.17260 Eigenvalues --- 0.18635 0.19355 0.20552 0.22010 0.22166 Eigenvalues --- 0.22281 0.22966 0.23363 0.23415 0.23664 Eigenvalues --- 0.23910 0.24381 0.24774 0.24920 0.24983 Eigenvalues --- 0.25001 0.25132 0.25205 0.25722 0.25888 Eigenvalues --- 0.27280 0.28746 0.29579 0.29818 0.30283 Eigenvalues --- 0.30960 0.32515 0.33410 0.34558 0.34694 Eigenvalues --- 0.34709 0.34773 0.34966 0.35070 0.35441 Eigenvalues --- 0.35495 0.35533 0.35568 0.35594 0.35630 Eigenvalues --- 0.35669 0.35906 0.35933 0.36103 0.36305 Eigenvalues --- 0.38373 0.39843 0.40372 0.42193 0.42786 Eigenvalues --- 0.43272 0.43576 0.46054 0.46084 0.46884 Eigenvalues --- 0.47029 0.47108 0.47181 0.47323 0.47859 Eigenvalues --- 0.48238 0.48567 0.49531 0.51026 0.52485 Eigenvalues --- 0.52522 0.53183 0.53984 0.55908 0.60168 Eigenvalues --- 0.65237 0.65585 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.60249041D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84093 0.25702 -0.09795 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27961 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54188 0.00000 -0.00000 0.00001 0.00000 2.54189 R5 2.65703 0.00001 0.00000 0.00001 0.00001 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55547 0.00000 -0.00000 0.00000 0.00000 2.55547 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73645 -0.00000 -0.00000 -0.00000 -0.00001 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45695 -0.00001 0.00000 -0.00001 -0.00001 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18676 -0.00001 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93259 -0.00001 0.00000 -0.00002 -0.00001 2.93258 R19 2.05952 0.00000 -0.00000 0.00001 0.00001 2.05952 R20 2.05861 0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95439 -0.00000 0.00000 -0.00001 -0.00001 2.95438 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90095 0.00000 0.00000 -0.00000 -0.00000 2.90095 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00001 0.00001 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00001 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00001 0.00001 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61360 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86567 0.00001 0.00001 0.00001 0.00002 1.86569 A3 1.90971 0.00000 0.00000 0.00001 0.00001 1.90972 A4 2.11078 0.00000 -0.00000 0.00001 0.00000 2.11078 A5 2.26231 -0.00001 -0.00000 -0.00001 -0.00001 2.26230 A6 1.79083 -0.00001 -0.00000 -0.00001 -0.00001 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00001 -0.00001 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00714 0.00000 0.00000 0.00001 0.00001 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15162 -0.00000 0.00000 -0.00001 -0.00001 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14565 0.00000 -0.00000 0.00001 0.00001 2.14566 A14 2.20821 -0.00000 0.00000 -0.00001 -0.00001 2.20820 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89949 -0.00000 -0.00000 -0.00002 -0.00002 1.89947 A17 1.85535 0.00000 0.00001 0.00001 0.00001 1.85536 A18 1.92582 -0.00000 0.00000 -0.00002 -0.00002 1.92581 A19 1.91601 0.00000 0.00000 0.00002 0.00002 1.91603 A20 1.89715 -0.00000 -0.00000 0.00001 0.00001 1.89716 A21 1.91641 0.00000 0.00000 0.00001 0.00002 1.91643 A22 1.92458 0.00000 0.00001 -0.00000 0.00001 1.92459 A23 1.86868 0.00000 0.00000 0.00002 0.00002 1.86870 A24 1.91264 -0.00000 0.00000 -0.00002 -0.00002 1.91262 A25 1.91351 -0.00000 -0.00001 -0.00001 -0.00002 1.91349 A26 1.92762 0.00000 -0.00001 -0.00000 -0.00001 1.92762 A27 1.94685 0.00000 0.00000 0.00000 0.00000 1.94685 A28 1.93308 0.00000 0.00000 0.00001 0.00001 1.93309 A29 1.88249 -0.00000 -0.00000 -0.00001 -0.00001 1.88248 A30 1.90831 -0.00000 0.00000 -0.00001 -0.00001 1.90830 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92283 -0.00000 0.00000 -0.00001 -0.00001 1.92282 A34 1.92691 0.00000 -0.00000 0.00001 0.00000 1.92691 A35 1.93331 0.00000 -0.00000 0.00001 0.00001 1.93332 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89492 -0.00000 0.00000 -0.00001 -0.00000 1.89492 A38 1.88848 -0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 0.00000 1.98311 A40 2.14017 0.00000 -0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15954 A42 1.92827 -0.00000 0.00000 -0.00000 -0.00000 1.92827 A43 2.11016 0.00000 -0.00000 0.00000 0.00000 2.11016 A44 2.24453 0.00000 -0.00000 0.00000 0.00000 2.24453 A45 1.99024 0.00000 -0.00000 0.00000 0.00000 1.99024 A46 2.08617 -0.00000 0.00000 -0.00001 -0.00001 2.08616 A47 2.20670 0.00000 0.00000 0.00001 0.00001 2.20671 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09388 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A50 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09760 0.00000 -0.00000 0.00001 0.00001 2.09760 A53 2.07769 -0.00000 0.00000 -0.00001 -0.00001 2.07768 A54 2.08993 0.00000 -0.00000 0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000698 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.026490D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976100 7.927279 6.670267 2 9 0 -1.999832 10.813927 2.821616 3 9 0 2.358028 9.390984 -0.063512 4 8 0 1.085930 8.422022 4.459214 5 7 0 1.126844 11.192039 5.092830 6 7 0 2.131237 10.913788 5.954505 7 7 0 2.718876 12.602309 4.577113 8 7 0 -0.489981 7.381998 6.489504 9 7 0 3.765224 4.253677 11.995069 10 6 0 3.058133 11.782637 5.605886 11 6 0 1.499061 12.197921 4.282344 12 6 0 -0.103163 10.428086 5.111481 13 6 0 -0.055690 9.191866 4.174596 14 6 0 -1.349030 8.335710 4.370717 15 6 0 -1.361715 7.112824 3.442831 16 6 0 -1.474860 7.878210 5.800883 17 6 0 -2.192309 7.232055 8.032914 18 6 0 -0.872860 7.015632 7.765406 19 6 0 2.983642 4.723167 11.282486 20 6 0 0.122285 6.433581 8.683363 21 6 0 -0.113785 6.375264 10.060951 22 6 0 0.818014 5.813364 10.915520 23 6 0 2.013636 5.304194 10.400030 24 6 0 2.264666 5.364953 9.026921 25 6 0 1.323841 5.926024 8.180167 26 6 0 0.064268 9.651590 2.725009 27 6 0 1.173768 9.302444 1.959475 28 6 0 1.274988 9.743856 0.651907 29 6 0 0.308086 10.531873 0.054437 30 6 0 -0.804005 10.887732 0.806856 31 6 0 -0.902336 10.445309 2.112513 32 1 0 4.010582 11.832357 6.114572 33 1 0 0.857214 12.599509 3.511610 34 1 0 0.928668 7.988753 5.319974 35 1 0 -2.207871 8.968024 4.136587 36 1 0 -2.742421 7.007145 8.933763 37 1 0 -1.026760 6.787260 10.475362 38 1 0 0.628760 5.774094 11.981821 39 1 0 3.192471 4.970769 8.628983 40 1 0 1.513401 5.968348 7.114903 41 1 0 1.952195 8.688819 2.391549 42 1 0 0.426741 10.856198 -0.972140 43 1 0 -1.595529 11.502466 0.395435 44 1 0 -0.928403 11.083144 4.832813 45 1 0 -0.246645 10.104552 6.141758 46 1 0 -0.475864 6.499759 3.616250 47 1 0 -2.249357 6.504185 3.627273 48 1 0 -1.371400 7.421311 2.396147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908966 0.000000 3 F 8.714306 5.416611 0.000000 4 O 4.651195 4.233776 4.797100 0.000000 5 N 5.475502 3.882973 5.598881 2.841854 0.000000 6 N 5.959567 5.185623 6.211835 3.088278 1.352299 7 N 7.659631 5.342872 5.654929 4.489455 2.188468 8 N 2.551626 5.245111 7.422210 2.772584 4.368207 9 N 9.343143 12.665898 13.182621 9.019026 10.136214 10 C 7.239383 5.854363 6.192918 4.061795 2.083726 11 C 6.630809 4.036263 5.244348 3.802548 1.344332 12 C 4.115534 2.998284 5.823538 2.421505 1.448064 13 C 4.044298 2.870770 4.881315 1.406045 2.498446 14 C 2.846420 2.994130 5.875225 2.438096 3.848378 15 C 3.699448 3.806739 5.596512 2.956011 5.055237 16 C 1.735499 4.215454 7.167332 2.941675 4.272197 17 C 1.718858 6.326490 9.535127 4.993416 5.944943 18 C 2.540482 6.335469 8.796186 4.092150 5.346388 19 C 8.188860 11.555028 12.284607 7.989986 9.143623 20 C 3.985433 7.619113 9.500137 4.767174 6.045163 21 C 4.700887 8.698671 10.849386 6.083420 7.030130 22 C 6.073394 9.922558 11.649470 6.968555 7.932796 23 C 6.759377 10.193009 11.238602 6.773093 7.976184 24 C 6.291658 9.294249 9.942516 5.621302 7.122265 25 C 4.977380 7.978249 9.001874 4.486881 6.107485 26 C 5.270877 2.370837 3.620097 2.358622 3.018050 27 C 6.426823 3.619338 2.345802 2.651708 3.659328 28 C 7.588963 4.071503 1.345109 4.034672 4.673433 29 C 7.831921 3.614321 2.349000 4.945561 5.146997 30 C 6.918228 2.344080 3.605031 4.794925 4.710664 31 C 5.604828 1.357647 4.059145 3.681562 3.682046 32 H 8.023226 6.928624 6.845433 4.787921 3.125686 33 H 6.819175 3.439056 5.032751 4.289716 2.133993 34 H 4.132105 4.774884 5.743800 0.976402 3.217439 35 H 2.844795 2.275914 6.218293 3.354300 4.120797 36 H 2.454520 7.238878 10.613587 6.056379 6.872941 37 H 4.424740 8.702916 11.371193 6.582549 7.280917 38 H 6.770807 10.780480 12.694972 7.988125 8.778407 39 H 7.115391 9.737967 9.787444 5.808239 7.448181 40 H 4.918407 7.365782 7.997342 3.640870 5.614727 41 H 6.570804 4.507722 2.585548 2.257617 3.774153 42 H 8.863649 4.503624 2.588886 5.988267 6.114473 43 H 7.352650 2.554193 4.505507 5.761393 5.438124 44 H 4.186739 2.294635 6.134984 3.358375 2.074490 45 H 3.531255 3.821023 6.767487 2.727199 2.041899 46 H 4.197143 4.643917 5.470903 2.616273 5.173631 47 H 3.437028 4.391494 6.571415 3.936288 5.960081 48 H 4.593383 3.476462 4.882434 3.360973 5.266090 6 7 8 9 10 6 N 0.000000 7 N 2.256907 0.000000 8 N 4.430638 6.419163 0.000000 9 N 9.138677 11.216977 7.629181 0.000000 10 C 1.317411 1.358430 5.721496 9.899842 0.000000 11 C 2.201082 1.318472 5.658706 11.301886 2.086847 12 C 2.437035 3.602319 3.365595 10.023549 3.474628 13 C 3.303898 4.414902 2.970359 10.007242 4.296113 14 C 4.611630 5.898672 2.477255 10.047355 5.729750 15 C 5.740780 6.933417 3.180345 10.373090 6.783880 16 C 4.716171 6.434450 1.300159 8.886150 5.985867 17 C 6.047147 8.056173 2.302720 7.749942 7.359715 18 C 5.244005 7.367275 1.381573 6.857862 6.545271 19 C 8.212050 10.349541 6.489076 1.157180 9.058998 20 C 5.617367 7.852183 2.467262 5.384272 6.833921 21 C 6.519297 8.767699 3.729648 4.825832 7.690797 22 C 7.235368 9.480425 4.874534 3.504867 8.297142 23 C 7.158497 9.363024 5.087002 2.591485 8.126809 24 C 6.344062 8.508021 4.253826 3.506637 7.315719 25 C 5.521164 7.713682 2.875440 4.828102 6.628319 26 C 4.036725 4.379952 4.430537 11.347623 4.669480 27 C 4.412872 4.486479 5.193972 11.529043 4.795676 28 C 5.497222 5.065847 6.539957 12.845648 5.646074 29 C 6.187127 5.527496 7.208933 13.926458 6.320265 30 C 5.925759 5.437399 6.684405 13.786394 6.224762 31 C 4.917615 4.882630 5.358355 12.561343 5.447699 32 H 2.097935 2.150606 6.340453 9.595668 1.080922 33 H 3.229942 2.145016 6.156721 12.250654 3.146001 34 H 3.225621 5.004157 1.936109 8.158047 4.360037 35 H 5.091039 6.137991 3.317053 10.938860 6.149121 36 H 6.920287 8.950532 3.344907 7.700819 8.217452 37 H 6.887622 9.090321 4.065576 5.629535 8.084055 38 H 8.062409 10.287021 5.831165 3.485578 9.091589 39 H 6.602918 8.653458 4.894062 3.488954 7.453771 40 H 5.117190 7.204373 2.530429 5.641527 6.202362 41 H 4.204426 4.547515 4.946235 10.732435 4.596387 42 H 7.133514 6.252759 8.281701 14.929409 7.145134 43 H 6.718525 6.108206 7.438963 14.691294 6.991700 44 H 3.263169 3.959279 4.078643 10.953067 4.120608 45 H 2.518780 4.181055 2.755438 9.197232 3.744956 46 H 5.634542 6.954908 3.005683 9.655895 6.660074 47 H 6.637033 7.922919 3.472510 10.547985 7.742507 48 H 6.093256 6.951957 4.187364 11.338347 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527233 0.000000 13 C 3.386034 1.551853 0.000000 14 C 4.799594 2.545379 1.563392 0.000000 15 C 5.894661 3.919096 2.561952 1.535117 0.000000 16 C 5.459860 2.976356 2.526766 1.506823 2.481738 17 C 7.235524 4.807693 4.826243 3.916742 4.666151 18 C 6.679360 4.390967 4.277579 3.673317 4.351215 19 C 10.347845 8.952975 8.929105 8.921607 9.276463 20 C 7.381876 5.363324 5.288553 4.937791 5.488789 21 C 8.360437 6.397088 6.525780 6.143936 6.775016 22 C 9.231761 7.472021 7.590632 7.341169 7.891825 23 C 9.231161 7.661845 7.625755 7.539910 7.941458 24 C 8.353838 6.824413 6.601089 6.600336 6.883877 25 C 7.386502 5.632205 5.349153 5.240490 5.573424 26 C 3.311756 2.515199 1.525463 2.537184 2.999005 27 C 3.726301 3.582285 2.535854 3.621212 3.663804 28 C 4.387792 4.717550 3.805882 4.764231 4.654438 29 C 4.697801 5.074799 4.347834 5.118538 5.095032 30 C 4.370324 4.385459 3.844166 4.417123 4.637816 31 C 3.680560 3.103673 2.557365 3.122407 3.617490 32 H 3.130245 4.461061 5.222094 6.632723 7.633726 33 H 1.080404 2.863039 3.589565 4.877044 5.918792 34 H 4.372541 2.656783 1.930890 2.491863 3.088167 35 H 4.918824 2.740802 2.164124 1.091900 2.153844 36 H 8.159045 5.768740 5.885678 4.952577 5.662848 37 H 8.602819 6.548272 6.813572 6.306208 7.048027 38 H 10.065034 8.330482 8.549994 8.270577 8.869529 39 H 8.601896 7.281231 6.943326 7.076785 7.226699 40 H 6.843331 5.149393 4.636650 4.618276 4.802107 41 H 4.011761 3.827215 2.732017 3.865214 3.817192 42 H 5.528082 6.121643 5.430619 6.168658 6.058333 43 H 5.016793 5.061871 4.689566 5.088415 5.348855 44 H 2.727329 1.089853 2.184448 2.817597 4.228860 45 H 3.299561 1.089373 2.176967 2.735076 4.180673 46 H 6.067377 4.219760 2.781319 2.168491 1.091171 47 H 6.848239 4.712326 3.512174 2.172045 1.091956 48 H 5.883305 4.245251 2.833520 2.176132 1.091240 16 17 18 19 20 16 C 0.000000 17 C 2.431916 0.000000 18 C 2.228406 1.363578 0.000000 19 C 7.738250 6.606414 5.700689 0.000000 20 C 3.598127 2.533375 1.473683 4.227094 0.000000 21 C 4.718004 3.027753 2.501159 3.716938 1.398885 22 C 5.973305 4.402743 3.771966 2.452170 2.418932 23 C 6.320390 5.197101 4.266395 1.434305 2.792789 24 C 5.541466 4.933432 3.763009 2.452832 2.418635 25 C 4.159898 3.753760 2.486920 3.718358 1.398055 26 C 3.869727 6.254610 5.764727 10.297694 6.772070 27 C 4.878534 7.245940 6.567117 10.543432 7.385572 28 C 6.128153 8.532911 7.915701 11.880068 8.763044 29 C 6.575900 8.988708 8.556729 12.921638 9.554521 30 C 5.869206 8.216282 7.963625 12.731337 9.095980 31 C 4.530105 6.858585 6.612016 11.486171 7.766588 32 H 6.769325 7.957303 7.055077 8.848871 7.131924 33 H 5.741952 7.651885 7.229635 11.266986 8.081202 34 H 2.453659 4.203943 3.189452 7.102008 3.792256 35 H 2.120113 4.265582 4.331560 9.799719 5.703174 36 H 3.490043 1.079229 2.204629 6.597033 2.932271 37 H 4.820967 2.742608 2.723913 4.582058 2.157928 38 H 6.859775 5.067341 4.644829 2.671889 3.401656 39 H 6.183473 5.870653 4.631862 2.673199 3.401297 40 H 3.782053 4.021441 2.685926 4.591386 2.147490 41 H 4.901566 7.150110 6.297526 9.789741 6.929762 42 H 7.639263 10.054095 9.632425 13.940145 10.624546 43 H 6.509121 8.770613 8.658545 13.618207 9.865811 44 H 3.392253 5.164203 5.014763 9.866696 6.127734 45 H 2.565405 3.951368 3.545392 8.113023 4.480166 46 H 2.769610 4.794722 4.199907 8.596256 5.102724 47 H 2.685585 4.465728 4.390952 9.442383 5.585134 48 H 3.436813 5.699373 5.407592 10.257357 6.537261 21 22 23 24 25 21 C 0.000000 22 C 1.383571 0.000000 23 C 2.405844 1.398033 0.000000 24 C 2.783339 2.420884 1.397189 0.000000 25 C 2.409551 2.784010 2.406301 1.384538 0.000000 26 C 8.036297 9.076595 9.033595 7.932913 6.724962 27 C 8.709770 9.618263 9.377332 8.163498 7.079530 28 C 10.089907 10.999971 10.736951 9.502375 8.441145 29 C 10.843694 11.852741 11.716178 10.537112 9.395376 30 C 10.318772 11.426516 11.451812 10.367609 9.138490 31 C 8.964639 10.094922 10.179239 9.145981 7.886459 32 H 7.897100 8.334859 8.060389 7.304610 6.809554 33 H 9.087241 10.043465 10.099964 9.205346 8.157731 34 H 5.115362 6.004557 5.847306 4.733992 3.548481 35 H 6.797477 8.066089 8.394969 7.543280 6.170680 36 H 2.929087 4.246077 5.260234 5.270331 4.274484 37 H 1.083974 2.131995 3.383662 3.867095 3.396318 38 H 2.145348 1.083677 2.154240 3.402208 3.867660 39 H 3.867100 3.402391 2.153470 1.083770 2.146095 40 H 3.390061 3.866817 3.388716 2.141098 1.082826 41 H 8.272880 9.067122 8.694552 7.427913 6.444840 42 H 11.920572 12.918968 12.754185 11.554781 10.434372 43 H 11.041104 12.200953 12.310019 11.272654 10.011068 44 H 7.082456 8.235283 8.546682 7.777143 6.547769 45 H 5.411591 6.506658 6.803322 6.090538 4.907304 46 H 6.456065 7.444770 7.324388 6.170385 4.939377 47 H 6.780082 7.937540 8.092177 7.129549 5.816430 48 H 7.837412 8.941965 8.944429 7.836884 6.554014 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402522 1.383772 0.000000 29 C 2.822463 2.426946 1.383055 0.000000 30 C 2.441569 2.784467 2.377956 1.389070 0.000000 31 C 1.392646 2.374820 2.714065 2.389203 1.382081 32 H 5.640769 5.631412 6.456471 7.219762 7.228030 33 H 3.152417 3.657864 4.062905 4.065551 3.606318 34 H 3.200946 3.616464 4.999117 5.880345 5.636885 35 H 2.760875 4.035733 4.987507 5.043770 4.091850 36 H 7.308845 8.321396 9.603036 10.028545 9.212113 37 H 8.334429 9.148159 10.513790 11.153458 10.504452 38 H 10.051975 10.639253 12.022628 12.845302 12.372629 39 H 8.157980 8.204932 9.491725 10.619246 10.590937 40 H 5.910789 6.148983 7.488766 8.492863 8.328396 41 H 2.145319 1.081282 2.144310 3.400299 3.865632 42 H 3.905301 3.400965 2.143445 1.083109 2.163459 43 H 3.406990 3.867211 3.376145 2.163811 1.083362 44 H 2.734517 3.980715 4.912087 4.966455 4.032616 45 H 3.460638 4.489148 5.708234 6.127463 5.420812 46 H 3.319652 3.649827 4.730432 5.436822 5.220602 47 H 4.009127 4.725420 5.636425 5.960532 5.409185 48 H 2.672720 3.194875 3.929371 4.240268 3.855367 31 32 33 34 35 31 C 0.000000 32 H 6.486689 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435657 4.990278 4.953217 0.000000 35 H 2.825539 7.126429 4.793019 3.492457 0.000000 36 H 7.857248 8.765475 8.580888 5.244037 5.209960 37 H 9.128749 8.357292 9.264203 5.643166 6.806675 38 H 11.025776 9.086468 10.880393 7.026725 8.932825 39 H 9.444703 7.353432 9.478323 5.018224 8.082287 40 H 7.134625 6.451603 7.575395 2.765089 5.631722 41 H 3.363252 5.289583 4.212721 3.180153 4.519875 42 H 3.383837 8.001143 4.829954 6.932883 6.050246 43 H 2.132241 8.015350 4.114608 6.555062 4.560108 44 H 2.794199 5.157306 2.689492 3.641607 2.568171 45 H 4.096445 4.594566 3.789591 2.556032 3.026353 46 H 4.243875 7.403135 6.244598 2.663173 3.059891 47 H 4.431864 8.588534 6.842305 3.894743 2.516271 48 H 3.073277 7.889850 5.746713 3.763119 2.474093 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.709132 2.456963 0.000000 39 H 6.281931 4.950824 4.296448 0.000000 40 H 4.743350 4.291354 4.950476 2.471210 0.000000 41 H 8.226057 8.822593 10.110412 7.366666 5.468417 42 H 11.089892 12.235776 13.916670 11.596081 9.511686 43 H 9.717321 11.142783 13.115108 11.548996 9.243547 44 H 6.059886 7.092437 9.039861 8.291782 6.109950 45 H 4.859847 5.512996 7.322946 6.661046 4.599234 46 H 5.802643 6.887203 8.469330 6.397029 4.059574 47 H 5.353029 6.962126 8.866513 7.548640 5.158394 48 H 6.692657 8.111382 9.929708 8.104463 5.718377 41 42 43 44 45 41 H 0.000000 42 H 4.282399 0.000000 43 H 4.948477 2.525370 0.000000 44 H 4.471064 5.965349 4.506796 0.000000 45 H 4.572009 7.185121 6.065796 1.770812 0.000000 46 H 3.491039 6.391133 6.054286 4.763637 4.407410 47 H 4.894148 6.874308 5.987911 4.915802 4.826606 48 H 3.557089 5.135866 4.550704 4.420702 4.742832 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771975 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303118 0.0724356 0.0654478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799718621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000094 -0.000007 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2861 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2596 482. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 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 -0.000001877 -0.000000633 -0.000000377 2 9 -0.000000195 0.000000519 0.000000004 3 9 0.000000554 0.000000468 -0.000000351 4 8 0.000001016 -0.000000640 -0.000000099 5 7 -0.000001889 -0.000000234 0.000000447 6 7 0.000001971 -0.000000448 -0.000000353 7 7 0.000000671 -0.000001661 0.000000859 8 7 -0.000001853 0.000000531 -0.000001960 9 7 -0.000000956 -0.000000578 -0.000001439 10 6 0.000001412 0.000001498 0.000001290 11 6 -0.000002161 -0.000000934 0.000001162 12 6 0.000001519 0.000000857 -0.000000368 13 6 -0.000001890 -0.000000105 0.000002174 14 6 0.000002044 0.000002250 0.000000176 15 6 -0.000002515 -0.000000080 -0.000000204 16 6 0.000001600 -0.000000250 0.000001190 17 6 0.000000247 0.000001467 -0.000000624 18 6 0.000000087 -0.000001629 0.000000749 19 6 -0.000000290 -0.000002038 0.000000440 20 6 -0.000000434 0.000000024 -0.000001382 21 6 -0.000000140 -0.000001659 0.000000442 22 6 -0.000001717 -0.000000014 -0.000001100 23 6 0.000000894 -0.000001224 -0.000000349 24 6 -0.000001683 0.000000015 -0.000001156 25 6 0.000001542 -0.000000594 -0.000000534 26 6 0.000001079 0.000000327 -0.000000552 27 6 0.000000867 -0.000000341 0.000000300 28 6 -0.000000994 0.000001323 0.000000966 29 6 0.000000875 0.000000603 -0.000000813 30 6 0.000000471 0.000000631 0.000001212 31 6 0.000000147 0.000001689 -0.000000660 32 1 0.000000550 -0.000000414 0.000000665 33 1 0.000000869 0.000000699 0.000000393 34 1 0.000000211 0.000000254 -0.000000523 35 1 -0.000000362 0.000000987 0.000000318 36 1 -0.000000355 -0.000000018 -0.000000451 37 1 -0.000000041 -0.000000905 0.000000240 38 1 -0.000000503 -0.000001001 0.000000028 39 1 0.000000188 -0.000000853 -0.000000740 40 1 0.000000164 -0.000000671 0.000000069 41 1 -0.000000161 0.000000686 0.000000349 42 1 0.000000297 0.000000920 0.000000644 43 1 -0.000000049 0.000001020 0.000000712 44 1 0.000000241 -0.000000268 0.000000198 45 1 -0.000000750 -0.000000129 0.000000359 46 1 0.000000666 0.000000348 -0.000000155 47 1 0.000000513 0.000000399 -0.000000539 48 1 0.000000119 -0.000000191 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002356 RMS 0.000000539 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= -2.27D-09 DEPred=-2.03D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.80D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00297 0.00342 0.00640 0.00787 Eigenvalues --- 0.00968 0.01115 0.01312 0.01538 0.01643 Eigenvalues --- 0.01811 0.01885 0.02021 0.02113 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02221 Eigenvalues --- 0.02228 0.02238 0.02242 0.02250 0.02263 Eigenvalues --- 0.02274 0.02279 0.02294 0.02300 0.02316 Eigenvalues --- 0.02392 0.02480 0.02529 0.02612 0.03182 Eigenvalues --- 0.04390 0.04564 0.04954 0.05124 0.05442 Eigenvalues --- 0.05537 0.05612 0.05944 0.06631 0.06775 Eigenvalues --- 0.07000 0.08305 0.08450 0.09602 0.12738 Eigenvalues --- 0.15473 0.15659 0.15892 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16140 0.16874 0.17160 Eigenvalues --- 0.18832 0.19272 0.20635 0.22022 0.22105 Eigenvalues --- 0.22272 0.22971 0.23183 0.23389 0.23661 Eigenvalues --- 0.24056 0.24322 0.24747 0.24872 0.24988 Eigenvalues --- 0.25000 0.25109 0.25367 0.25839 0.25872 Eigenvalues --- 0.27282 0.28931 0.29533 0.30277 0.30567 Eigenvalues --- 0.31012 0.32869 0.33926 0.34570 0.34675 Eigenvalues --- 0.34708 0.34946 0.35034 0.35127 0.35443 Eigenvalues --- 0.35530 0.35542 0.35569 0.35584 0.35611 Eigenvalues --- 0.35712 0.35910 0.36039 0.36187 0.36294 Eigenvalues --- 0.38331 0.39894 0.40408 0.42210 0.42780 Eigenvalues --- 0.43249 0.43552 0.46065 0.46184 0.46924 Eigenvalues --- 0.47062 0.47089 0.47240 0.47334 0.48062 Eigenvalues --- 0.48402 0.48758 0.49538 0.50703 0.52439 Eigenvalues --- 0.52453 0.53149 0.53973 0.55875 0.60092 Eigenvalues --- 0.64552 0.66779 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.29461347D-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= 2.46885681D-03 Quartic linear search produced a step of 0.12320. Iteration 1 RMS(Cart)= 0.00009301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00001 0.00001 2.65705 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55547 0.00000 0.00000 0.00001 0.00001 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48954 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00001 -0.00001 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00001 -0.00001 2.93257 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90095 0.00000 -0.00000 0.00000 0.00000 2.90095 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71045 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86569 0.00000 0.00000 0.00000 0.00000 1.86569 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11078 0.00000 0.00000 0.00001 0.00001 2.11079 A5 2.26230 -0.00000 -0.00000 -0.00001 -0.00001 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14566 0.00000 0.00000 0.00001 0.00001 2.14567 A14 2.20820 -0.00000 -0.00000 -0.00001 -0.00001 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00001 -0.00001 1.89946 A17 1.85536 0.00000 0.00000 0.00001 0.00001 1.85537 A18 1.92581 -0.00000 -0.00000 -0.00001 -0.00001 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00001 1.91603 A20 1.89716 -0.00000 0.00000 -0.00000 -0.00000 1.89716 A21 1.91643 0.00000 0.00000 0.00000 0.00001 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86870 -0.00000 0.00000 -0.00001 -0.00001 1.86869 A24 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94685 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88249 A30 1.90830 -0.00000 -0.00000 -0.00001 -0.00001 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92282 -0.00000 -0.00000 -0.00001 -0.00001 1.92281 A34 1.92691 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93332 0.00000 0.00000 0.00001 0.00001 1.93333 A36 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89492 -0.00000 -0.00000 -0.00000 -0.00001 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15954 -0.00000 -0.00000 -0.00000 -0.00000 2.15954 A42 1.92827 0.00000 -0.00000 0.00001 0.00000 1.92827 A43 2.11016 -0.00000 0.00000 -0.00001 -0.00001 2.11015 A44 2.24453 -0.00000 0.00000 -0.00000 0.00000 2.24453 A45 1.99024 -0.00000 0.00000 -0.00001 -0.00001 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00001 0.00001 2.20671 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10776 A52 2.09760 0.00000 0.00000 0.00000 0.00001 2.09761 A53 2.07768 -0.00000 -0.00000 -0.00001 -0.00001 2.07768 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10001 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 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0.00000 -3.14101 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13842 0.00000 -0.00000 0.00001 0.00001 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00001 3.14094 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000519 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-5.112400D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976124 7.927283 6.670280 2 9 0 -1.999803 10.813953 2.821626 3 9 0 2.358038 9.390934 -0.063491 4 8 0 1.085925 8.421992 4.459222 5 7 0 1.126862 11.192045 5.092800 6 7 0 2.131323 10.913777 5.954396 7 7 0 2.718854 12.602326 4.576994 8 7 0 -0.490000 7.382017 6.489524 9 7 0 3.765234 4.253685 11.995059 10 6 0 3.058184 11.782646 5.605736 11 6 0 1.499017 12.197942 4.282309 12 6 0 -0.103134 10.428078 5.111499 13 6 0 -0.055686 9.191861 4.174615 14 6 0 -1.349042 8.335733 4.370741 15 6 0 -1.361759 7.112839 3.442864 16 6 0 -1.474875 7.878232 5.800906 17 6 0 -2.192333 7.232052 8.032923 18 6 0 -0.872881 7.015631 7.765419 19 6 0 2.983641 4.723168 11.282485 20 6 0 0.122267 6.433576 8.683371 21 6 0 -0.113867 6.375110 10.060943 22 6 0 0.817937 5.813214 10.915507 23 6 0 2.013630 5.304193 10.400033 24 6 0 2.264722 5.365099 9.026942 25 6 0 1.323893 5.926166 8.180191 26 6 0 0.064281 9.651584 2.725029 27 6 0 1.173778 9.302420 1.959498 28 6 0 1.275004 9.743829 0.651930 29 6 0 0.308119 10.531861 0.054455 30 6 0 -0.803966 10.887741 0.806873 31 6 0 -0.902307 10.445322 2.112530 32 1 0 4.010671 11.832363 6.114351 33 1 0 0.857119 12.599544 3.511623 34 1 0 0.928672 7.988730 5.319986 35 1 0 -2.207874 8.968064 4.136619 36 1 0 -2.742449 7.007137 8.933767 37 1 0 -1.026897 6.786985 10.475351 38 1 0 0.628630 5.773830 11.981795 39 1 0 3.192581 4.971031 8.629014 40 1 0 1.513508 5.968599 7.114941 41 1 0 1.952195 8.688785 2.391574 42 1 0 0.426778 10.856181 -0.972122 43 1 0 -1.595482 11.502486 0.395452 44 1 0 -0.928385 11.083129 4.832844 45 1 0 -0.246592 10.104551 6.141783 46 1 0 -0.475909 6.499769 3.616275 47 1 0 -2.249401 6.504206 3.627327 48 1 0 -1.371457 7.421309 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908991 0.000000 3 F 8.714311 5.416610 0.000000 4 O 4.651210 4.233783 4.797087 0.000000 5 N 5.475546 3.882940 5.598851 2.841882 0.000000 6 N 5.959668 5.185597 6.211716 3.088268 1.352302 7 N 7.659676 5.342782 5.654850 4.489490 2.188467 8 N 2.551627 5.245109 7.422201 2.772583 4.368225 9 N 9.343153 12.665885 13.182570 9.018998 10.136223 10 C 7.239472 5.854304 6.192788 4.061810 2.083727 11 C 6.630823 4.036182 5.244348 3.802596 1.344330 12 C 4.115561 2.998295 5.823535 2.421509 1.448063 13 C 4.044311 2.870776 4.881315 1.406049 2.498444 14 C 2.846419 2.994132 5.875228 2.438100 3.848375 15 C 3.699420 3.806742 5.596528 2.956015 5.055240 16 C 1.735501 4.215461 7.167331 2.941681 4.272213 17 C 1.718857 6.326507 9.535122 4.993422 5.944991 18 C 2.540486 6.335479 8.796177 4.092153 5.346429 19 C 8.188870 11.555021 12.284567 7.989965 9.143642 20 C 3.985439 7.619117 9.500117 4.767166 6.045199 21 C 4.700889 8.698723 10.849408 6.083461 7.030271 22 C 6.073396 9.922598 11.649480 6.968584 7.932917 23 C 6.759387 10.193005 11.238568 6.773075 7.976207 24 C 6.291670 9.294199 9.942436 5.621230 7.122184 25 C 4.977394 7.978198 9.001798 4.486802 6.107396 26 C 5.270889 2.370839 3.620097 2.358618 3.018019 27 C 6.426831 3.619340 2.345802 2.651696 3.659300 28 C 7.588970 4.071500 1.345111 4.034659 4.673394 29 C 7.831935 3.614321 2.348999 4.945554 5.146952 30 C 6.918245 2.344078 3.605029 4.794920 4.710613 31 C 5.604847 1.357646 4.059145 3.681561 3.682001 32 H 8.023342 6.928564 6.845254 4.787925 3.125688 33 H 6.819155 3.438959 5.032830 4.289783 2.133995 34 H 4.132130 4.774899 5.743787 0.976402 3.217471 35 H 2.844797 2.275919 6.218303 3.354307 4.120782 36 H 2.454516 7.238898 10.613581 6.056386 6.872994 37 H 4.424741 8.703018 11.371259 6.582635 7.281146 38 H 6.770805 10.780547 12.695007 7.988178 8.778584 39 H 7.115406 9.737883 9.787321 5.808124 7.448022 40 H 4.918431 7.365688 7.997218 3.640716 5.614529 41 H 6.570809 4.507724 2.585549 2.257602 3.774137 42 H 8.863662 4.503622 2.588885 5.988259 6.114427 43 H 7.352666 2.554187 4.505508 5.761389 5.438071 44 H 4.186737 2.294644 6.134998 3.358376 2.074483 45 H 3.531310 3.821052 6.767478 2.727199 2.041907 46 H 4.197120 4.643910 5.470901 2.616262 5.173631 47 H 3.436981 4.391511 6.571440 3.936286 5.960084 48 H 4.593359 3.476473 4.882469 3.360991 5.266103 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430691 6.419201 0.000000 9 N 9.138715 11.217059 7.629180 0.000000 10 C 1.317410 1.358429 5.721559 9.899931 0.000000 11 C 2.201083 1.318472 5.658721 11.301924 2.086848 12 C 2.437043 3.602314 3.365577 10.023513 3.474631 13 C 3.303880 4.414890 2.970348 10.007215 4.296099 14 C 4.611639 5.898656 2.477250 10.047346 5.729753 15 C 5.740780 6.933407 3.180340 10.373084 6.783880 16 C 4.716223 6.434469 1.300155 8.886148 5.985915 17 C 6.047261 8.056242 2.302717 7.749955 7.359828 18 C 5.244101 7.367346 1.381573 6.857865 6.545376 19 C 8.212102 10.349631 6.489078 1.157179 9.059099 20 C 5.617456 7.852266 2.467261 5.384275 6.834033 21 C 6.519517 8.767908 3.729660 4.825834 7.691048 22 C 7.235561 9.480626 4.874543 3.504871 8.297379 23 C 7.158560 9.363113 5.087003 2.591485 8.126915 24 C 6.343987 8.507981 4.253815 3.506636 7.315679 25 C 5.521085 7.713628 2.875425 4.828101 6.628269 26 C 4.036658 4.379887 4.430529 11.347592 4.669407 27 C 4.412775 4.486416 5.193962 11.529001 4.795578 28 C 5.497109 5.065751 6.539947 12.845603 5.645946 29 C 6.187022 5.527371 7.208927 13.926420 6.320130 30 C 5.925672 5.437267 6.684400 13.786363 6.224641 31 C 4.917550 4.882526 5.358349 12.561317 5.447607 32 H 2.097936 2.150605 6.340535 9.595798 1.080922 33 H 3.229945 2.145013 6.156721 12.250681 3.146000 34 H 3.225639 5.004204 1.936117 8.158017 4.360078 35 H 5.091045 6.137951 3.317047 10.938852 6.149110 36 H 6.920415 8.950611 3.344904 7.700841 8.217580 37 H 6.887946 9.090625 4.065604 5.629533 8.084410 38 H 8.062672 10.287297 5.831178 3.485585 9.091905 39 H 6.602734 8.653321 4.894045 3.488950 7.453615 40 H 5.116967 7.204191 2.530403 5.641520 6.202167 41 H 4.204329 4.547486 4.946226 10.732388 4.596306 42 H 7.133404 6.252625 8.281695 14.929369 7.144988 43 H 6.718445 6.108063 7.438956 14.691265 6.991578 44 H 3.263184 3.959264 4.078603 10.953022 4.120610 45 H 2.518817 4.181066 2.755424 9.197186 3.744983 46 H 5.634531 6.954904 3.005682 9.655890 6.660072 47 H 6.637041 7.922909 3.472494 10.547968 7.742512 48 H 6.093254 6.951946 4.187365 11.338343 6.996019 11 12 13 14 15 11 C 0.000000 12 C 2.527224 0.000000 13 C 3.386033 1.551849 0.000000 14 C 4.799575 2.545372 1.563391 0.000000 15 C 5.894657 3.919093 2.561956 1.535118 0.000000 16 C 5.459859 2.976352 2.526765 1.506821 2.481730 17 C 7.235553 4.807707 4.826245 3.916736 4.666123 18 C 6.679394 4.390968 4.277576 3.673314 4.351200 19 C 10.347889 8.952946 8.929084 8.921601 9.276459 20 C 7.381917 5.363313 5.288542 4.937785 5.488775 21 C 8.360584 6.397160 6.525819 6.143947 6.774987 22 C 9.231898 7.472071 7.590658 7.341175 7.891800 23 C 9.231205 7.661820 7.625736 7.539904 7.941452 24 C 8.353777 6.824309 6.601021 6.600315 6.883887 25 C 7.386429 5.632095 5.349078 5.240468 5.573437 26 C 3.311725 2.515196 1.525463 2.537187 2.999017 27 C 3.726296 3.582279 2.535853 3.621216 3.663822 28 C 4.387767 4.717544 3.805879 4.764233 4.654454 29 C 4.697745 5.074800 4.347836 5.118544 5.095049 30 C 4.370242 4.385460 3.844167 4.417127 4.637830 31 C 3.680486 3.103673 2.557367 3.122412 3.617502 32 H 3.130245 4.461068 5.222077 6.632732 7.633726 33 H 1.080404 2.863032 3.589579 4.877020 5.918791 34 H 4.372589 2.656786 1.930896 2.491878 3.088179 35 H 4.918778 2.740796 2.164126 1.091902 2.153849 36 H 8.159078 5.768756 5.885681 4.952570 5.662817 37 H 8.603050 6.548420 6.813659 6.306240 7.047992 38 H 10.065231 8.330574 8.550045 8.270590 8.869495 39 H 8.601759 7.281073 6.943221 7.076754 7.226723 40 H 6.843152 5.149200 4.636518 4.618241 4.802146 41 H 4.011786 3.827206 2.732015 3.865218 3.817212 42 H 5.528025 6.121644 5.430621 6.168662 6.058348 43 H 5.016696 5.061872 4.689566 5.088416 5.348863 44 H 2.727302 1.089853 2.184437 2.817566 4.228837 45 H 3.299557 1.089373 2.176970 2.735087 4.180682 46 H 6.067380 4.219747 2.781310 2.168488 1.091172 47 H 6.848231 4.712324 3.512178 2.172050 1.091956 48 H 5.883311 4.245267 2.833542 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431911 0.000000 18 C 2.228406 1.363579 0.000000 19 C 7.738250 6.606426 5.700693 0.000000 20 C 3.598125 2.533381 1.473684 4.227097 0.000000 21 C 4.718012 3.027744 2.501159 3.716939 1.398885 22 C 5.973310 4.402740 3.771966 2.452172 2.418933 23 C 6.320389 5.197112 4.266398 1.434306 2.792792 24 C 5.541456 4.933450 3.763011 2.452834 2.418636 25 C 4.159888 3.753781 2.486924 3.718359 1.398056 26 C 3.869728 6.254612 5.764725 10.297670 6.772059 27 C 4.878534 7.245938 6.567111 10.543398 7.385554 28 C 6.128152 8.532907 7.915694 11.880033 8.763026 29 C 6.575904 8.988712 8.556729 12.921610 9.554511 30 C 5.869210 8.216290 7.963627 12.731315 9.095973 31 C 4.530110 6.858594 6.612019 11.486153 7.766582 32 H 6.769389 7.957452 7.055212 8.849014 7.132072 33 H 5.741933 7.651880 7.229645 11.267018 8.081222 34 H 2.453678 4.203957 3.189461 7.101984 3.792249 35 H 2.120111 4.265579 4.331558 9.799713 5.703170 36 H 3.490039 1.079229 2.204630 6.597052 2.932280 37 H 4.820990 2.742587 2.723918 4.582055 2.157932 38 H 6.859784 5.067330 4.644828 2.671892 3.401657 39 H 6.183459 5.870676 4.631865 2.673200 3.401297 40 H 3.782039 4.021475 2.685936 4.591385 2.147493 41 H 4.901566 7.150104 6.297516 9.789704 6.929741 42 H 7.639266 10.054098 9.632423 13.940115 10.624534 43 H 6.509123 8.770621 8.658547 13.618186 9.865805 44 H 3.392221 5.164190 5.014740 9.866657 6.127705 45 H 2.565419 3.951401 3.545400 8.112984 4.480155 46 H 2.769604 4.794698 4.199893 8.596254 5.102711 47 H 2.685569 4.465679 4.390919 9.442366 5.585103 48 H 3.436811 5.699350 5.407582 10.257357 6.537253 21 22 23 24 25 21 C 0.000000 22 C 1.383570 0.000000 23 C 2.405844 1.398033 0.000000 24 C 2.783337 2.420883 1.397189 0.000000 25 C 2.409550 2.784009 2.406301 1.384537 0.000000 26 C 8.036333 9.076619 9.033574 7.932844 6.724891 27 C 8.709798 9.618279 9.377303 8.163420 7.079453 28 C 10.089933 10.999984 10.736920 9.502297 8.441070 29 C 10.843728 11.852763 11.716155 10.537042 9.395308 30 C 10.318812 11.426543 11.451794 10.367544 9.138426 31 C 8.964682 10.094952 10.179224 9.145919 7.886396 32 H 7.897405 8.335155 8.060537 7.304590 6.809526 33 H 9.087352 10.043570 10.099993 9.205286 8.157658 34 H 5.115400 6.004580 5.847286 4.733919 3.548400 35 H 6.797491 8.066098 8.394963 7.543258 6.170657 36 H 2.929066 4.246068 5.260251 5.270364 4.274520 37 H 1.083974 2.131990 3.383659 3.867093 3.396320 38 H 2.145347 1.083678 2.154241 3.402208 3.867660 39 H 3.867099 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866816 3.388715 2.141094 1.082825 41 H 8.272902 9.067132 8.694519 7.427831 6.444758 42 H 11.920605 12.918988 12.754160 11.554710 10.434304 43 H 11.041144 12.200982 12.310003 11.272591 10.011007 44 H 7.082507 8.235317 8.546646 7.777035 6.547653 45 H 5.411669 6.506707 6.803289 6.090423 4.907182 46 H 6.456033 7.444742 7.324383 6.170402 4.939397 47 H 6.780014 7.937481 8.092157 7.129566 5.816454 48 H 7.837394 8.941949 8.944426 7.836892 6.554023 26 27 28 29 30 26 C 0.000000 27 C 1.392458 0.000000 28 C 2.402520 1.383771 0.000000 29 C 2.822465 2.426949 1.383055 0.000000 30 C 2.441569 2.784468 2.377953 1.389070 0.000000 31 C 1.392647 2.374821 2.714062 2.389204 1.382081 32 H 5.640683 5.631286 6.456307 7.219595 7.227888 33 H 3.152426 3.657923 4.062953 4.065554 3.606265 34 H 3.200947 3.616454 4.999107 5.880342 5.636887 35 H 2.760883 4.035743 4.987515 5.043783 4.091861 36 H 7.308848 8.321394 9.603033 10.028551 9.212123 37 H 8.334512 9.148232 10.513862 11.153540 10.504540 38 H 10.052024 10.639294 12.022667 12.845350 12.372683 39 H 8.157873 8.204813 9.491606 10.619135 10.590833 40 H 5.910666 6.148852 7.488642 8.492749 8.328287 41 H 2.145319 1.081282 2.144310 3.400300 3.865632 42 H 3.905302 3.400968 2.143446 1.083109 2.163459 43 H 3.406989 3.867212 3.376144 2.163813 1.083363 44 H 2.734518 3.980721 4.912097 4.966472 4.032629 45 H 3.460640 4.489140 5.708227 6.127467 5.420822 46 H 3.319648 3.649826 4.730429 5.436821 5.220599 47 H 4.009146 4.725442 5.636450 5.960564 5.409216 48 H 2.672754 3.194916 3.929408 4.240302 3.855396 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113473 4.160246 0.000000 34 H 4.435663 4.990316 4.953272 0.000000 35 H 2.825549 7.126426 4.792958 3.492474 0.000000 36 H 7.857258 8.765646 8.580883 5.244051 5.209956 37 H 9.128840 8.357707 9.264387 5.643246 6.806713 38 H 11.025832 9.086855 10.880551 7.026770 8.932842 39 H 9.444604 7.353277 9.478201 5.018113 8.082253 40 H 7.134516 6.451413 7.575234 2.764928 5.631685 41 H 3.363253 5.289469 4.212806 3.180137 4.519884 42 H 3.383838 8.000958 4.829957 6.932879 6.050258 43 H 2.132239 8.015209 4.114525 6.555064 4.560114 44 H 2.794205 5.157314 2.689454 3.641604 2.568136 45 H 4.096457 4.594603 3.789579 2.556031 3.026370 46 H 4.243872 7.403131 6.244611 2.663172 3.059892 47 H 4.431891 8.588542 6.842295 3.894747 2.516287 48 H 3.073306 7.889838 5.746729 3.763142 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.316909 0.000000 38 H 4.709107 2.456954 0.000000 39 H 6.281973 4.950823 4.296449 0.000000 40 H 4.743402 4.291360 4.950476 2.471204 0.000000 41 H 8.226051 8.822658 10.110446 7.366540 5.468277 42 H 11.089896 12.235857 13.916717 11.595969 9.511574 43 H 9.717330 11.142872 13.115163 11.548896 9.243444 44 H 6.059877 7.092563 9.039936 8.291624 6.109765 45 H 4.859882 5.513160 7.323039 6.660876 4.599031 46 H 5.802616 6.887163 8.469293 6.397063 4.059629 47 H 5.352975 6.962034 8.866434 7.548687 5.158470 48 H 6.692629 8.111362 9.929686 8.104481 5.718405 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525373 0.000000 44 H 4.471065 5.965367 4.506809 0.000000 45 H 4.571993 7.185125 6.065809 1.770813 0.000000 46 H 3.491041 6.391131 6.054280 4.763608 4.407406 47 H 4.894167 6.874340 5.987940 4.915780 4.826615 48 H 3.557130 5.135895 4.550723 4.420701 4.742857 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303117 0.0724358 0.0654476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4812527664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000071 -0.000022 0.000033 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3242 383. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000270 -0.000000460 -0.000000114 2 9 -0.000000214 0.000000832 0.000000822 3 9 -0.000000287 0.000000809 0.000000577 4 8 -0.000000417 0.000000133 0.000000210 5 7 0.000000063 -0.000002178 0.000001380 6 7 -0.000000921 0.000001209 0.000000916 7 7 -0.000000439 0.000000708 0.000002507 8 7 0.000000139 -0.000000463 -0.000000446 9 7 0.000000319 -0.000001724 0.000000160 10 6 0.000002422 -0.000000818 -0.000001454 11 6 0.000000179 0.000000428 -0.000000698 12 6 0.000000880 0.000002233 0.000000226 13 6 0.000000123 -0.000002331 0.000001435 14 6 0.000000587 0.000001795 -0.000000727 15 6 -0.000000907 -0.000000253 -0.000000811 16 6 -0.000000133 0.000000371 -0.000000291 17 6 0.000000734 0.000000155 0.000000363 18 6 -0.000000938 -0.000000776 0.000000569 19 6 -0.000001930 -0.000000351 -0.000001897 20 6 -0.000000521 -0.000000128 -0.000001141 21 6 -0.000000370 -0.000001140 0.000000346 22 6 -0.000001107 -0.000000500 0.000000085 23 6 0.000000887 -0.000001507 -0.000000093 24 6 -0.000000167 -0.000000811 -0.000000445 25 6 0.000000062 -0.000000055 -0.000000541 26 6 0.000000384 0.000000484 -0.000000854 27 6 -0.000000461 0.000000535 0.000000374 28 6 0.000001015 0.000000763 -0.000001268 29 6 0.000000073 0.000000637 0.000000901 30 6 -0.000000040 0.000000899 0.000000613 31 6 0.000000749 0.000000138 -0.000000990 32 1 0.000000159 -0.000000597 0.000000873 33 1 0.000000600 0.000000264 0.000000871 34 1 -0.000000905 0.000000939 -0.000000836 35 1 0.000000661 0.000000481 -0.000000012 36 1 -0.000000413 -0.000000089 -0.000000369 37 1 -0.000000009 -0.000000883 -0.000000332 38 1 -0.000000346 -0.000001058 -0.000000504 39 1 -0.000000324 -0.000000668 -0.000000533 40 1 -0.000000177 -0.000000588 -0.000000071 41 1 0.000000032 0.000000350 0.000000305 42 1 0.000000523 0.000000991 0.000000257 43 1 0.000000366 0.000000940 0.000000610 44 1 0.000000236 -0.000000201 0.000000762 45 1 -0.000000345 -0.000000317 -0.000000052 46 1 0.000000280 0.000000370 -0.000000150 47 1 0.000000206 0.000000781 -0.000000347 48 1 -0.000000042 0.000000650 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002131 RMS 0.000000399 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= -6.04D-10 DEPred=-5.11D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.19D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00296 0.00336 0.00374 0.00785 Eigenvalues --- 0.00966 0.01114 0.01305 0.01579 0.01643 Eigenvalues --- 0.01811 0.01882 0.02028 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02222 Eigenvalues --- 0.02229 0.02238 0.02242 0.02250 0.02263 Eigenvalues --- 0.02273 0.02290 0.02297 0.02300 0.02324 Eigenvalues --- 0.02395 0.02507 0.02530 0.03002 0.03336 Eigenvalues --- 0.04421 0.04765 0.04927 0.05118 0.05455 Eigenvalues --- 0.05538 0.05608 0.05943 0.06598 0.06735 Eigenvalues --- 0.06990 0.08445 0.08527 0.09598 0.12733 Eigenvalues --- 0.15153 0.15677 0.15914 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16020 Eigenvalues --- 0.16023 0.16086 0.16120 0.16916 0.17468 Eigenvalues --- 0.18914 0.19421 0.20725 0.22023 0.22090 Eigenvalues --- 0.22361 0.22991 0.23348 0.23512 0.23725 Eigenvalues --- 0.24049 0.24313 0.24771 0.24875 0.24988 Eigenvalues --- 0.25000 0.25201 0.25511 0.25858 0.26245 Eigenvalues --- 0.28186 0.28905 0.29511 0.30417 0.30510 Eigenvalues --- 0.31198 0.32881 0.33812 0.34565 0.34669 Eigenvalues --- 0.34708 0.34940 0.35048 0.35165 0.35470 Eigenvalues --- 0.35534 0.35559 0.35566 0.35588 0.35626 Eigenvalues --- 0.35732 0.35918 0.36096 0.36248 0.36333 Eigenvalues --- 0.38302 0.39942 0.40647 0.42218 0.42799 Eigenvalues --- 0.43405 0.43882 0.46069 0.46394 0.46919 Eigenvalues --- 0.47074 0.47108 0.47273 0.47493 0.48135 Eigenvalues --- 0.48573 0.48983 0.49438 0.52237 0.52464 Eigenvalues --- 0.52886 0.53521 0.53977 0.55922 0.60412 Eigenvalues --- 0.65307 0.67245 1.31020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.54608284D-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= 2.43927507D-03 Quartic linear search produced a step of 0.12123. Iteration 1 RMS(Cart)= 0.00009095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27963 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65705 -0.00000 0.00000 0.00000 0.00000 2.65705 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 -0.00000 -0.00000 2.54041 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48954 0.00000 -0.00000 0.00000 0.00000 2.48954 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 -0.00000 -0.00000 2.45693 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93257 0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00001 -0.00001 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90095 0.00000 0.00000 0.00000 0.00000 2.90095 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06340 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71045 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04786 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86569 -0.00000 0.00000 -0.00001 -0.00001 1.86569 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11079 0.00000 0.00000 0.00001 0.00001 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00001 -0.00001 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00001 0.00001 1.96764 A16 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85537 0.00000 0.00000 0.00001 0.00001 1.85538 A18 1.92580 0.00000 -0.00000 -0.00001 -0.00001 1.92579 A19 1.91603 -0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89716 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88249 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00001 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00001 1.93334 A36 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15954 0.00000 -0.00000 0.00000 0.00000 2.15955 A42 1.92827 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00001 2.11015 A44 2.24453 0.00000 0.00000 0.00000 0.00000 2.24453 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A47 2.20671 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07768 -0.00000 -0.00000 -0.00001 -0.00001 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09331 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09005 -0.00000 0.00000 -0.00000 -0.00000 2.09005 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 -0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08107 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14078 A85 3.14267 -0.00000 -0.00000 -0.00000 -0.00000 3.14267 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 3.11370 0.00000 -0.00000 -0.00000 -0.00001 3.11369 D3 0.00698 -0.00000 -0.00000 -0.00000 -0.00001 0.00697 D4 -3.11370 -0.00000 -0.00000 -0.00001 -0.00001 -3.11371 D5 1.25203 -0.00000 -0.00000 -0.00002 -0.00002 1.25201 D6 -0.85719 -0.00000 -0.00000 -0.00001 -0.00001 -0.85721 D7 -2.95496 0.00000 -0.00000 -0.00001 -0.00001 -2.95497 D8 0.00150 -0.00000 0.00000 -0.00002 -0.00002 0.00148 D9 3.11610 -0.00000 -0.00000 -0.00003 -0.00003 3.11607 D10 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13595 0.00000 -0.00000 0.00001 0.00001 -3.13594 D12 -3.11392 -0.00000 0.00000 -0.00000 0.00000 -3.11392 D13 0.03570 0.00000 0.00000 0.00001 0.00002 0.03572 D14 -1.56991 0.00000 0.00001 0.00004 0.00005 -1.56986 D15 2.57071 -0.00000 0.00001 0.00005 0.00006 2.57077 D16 0.53015 -0.00000 0.00001 0.00005 0.00006 0.53021 D17 1.53862 0.00000 0.00000 0.00004 0.00005 1.53867 D18 -0.60393 0.00000 0.00000 0.00005 0.00005 -0.60388 D19 -2.64450 0.00000 0.00000 0.00005 0.00005 -2.64445 D20 -0.00019 0.00000 -0.00000 0.00005 0.00004 -0.00015 D21 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13436 D22 -0.00118 -0.00000 0.00000 -0.00005 -0.00004 -0.00122 D23 -3.13561 0.00000 -0.00000 0.00000 0.00000 -3.13561 D24 0.00209 0.00000 -0.00000 0.00003 0.00003 0.00212 D25 3.13530 0.00000 -0.00000 0.00001 0.00001 3.13531 D26 -0.00691 -0.00000 -0.00000 0.00000 0.00000 -0.00691 D27 -3.12029 0.00000 0.00000 0.00001 0.00001 -3.12028 D28 0.01262 -0.00000 -0.00000 -0.00000 -0.00000 0.01261 D29 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D30 0.91503 0.00000 0.00001 0.00000 0.00001 0.91504 D31 3.03146 -0.00000 0.00001 0.00000 0.00001 3.03147 D32 -1.13341 -0.00000 0.00001 -0.00000 0.00000 -1.13341 D33 3.04278 0.00000 0.00000 0.00000 0.00000 3.04279 D34 -1.12397 0.00000 0.00000 -0.00000 0.00000 -1.12397 D35 0.99435 0.00000 0.00000 -0.00001 -0.00000 0.99434 D36 -1.14984 -0.00000 0.00000 -0.00001 -0.00000 -1.14984 D37 0.96659 -0.00000 0.00000 -0.00001 -0.00001 0.96659 D38 3.08491 -0.00000 0.00000 -0.00001 -0.00001 3.08490 D39 -1.04973 -0.00000 0.00000 -0.00000 0.00000 -1.04973 D40 1.08011 -0.00000 0.00000 -0.00000 -0.00000 1.08011 D41 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D42 3.12195 0.00000 0.00000 -0.00000 0.00000 3.12195 D43 -1.03140 0.00000 -0.00000 -0.00000 -0.00000 -1.03140 D44 1.03383 0.00000 -0.00000 -0.00000 -0.00000 1.03382 D45 1.01217 -0.00000 0.00000 0.00000 0.00000 1.01217 D46 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D47 -1.07595 -0.00000 -0.00000 -0.00000 -0.00000 -1.07595 D48 -0.01254 -0.00000 -0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13729 -0.00000 -0.00000 -0.00000 -0.00000 -3.13730 D50 2.06556 -0.00000 -0.00000 0.00001 0.00001 2.06557 D51 -1.05919 -0.00000 -0.00000 0.00001 0.00001 -1.05918 D52 -2.10836 0.00000 -0.00000 0.00000 0.00000 -2.10836 D53 1.05007 0.00000 -0.00000 0.00000 0.00000 1.05007 D54 1.00150 0.00000 -0.00000 -0.00001 -0.00001 1.00148 D55 3.09621 0.00000 -0.00000 -0.00001 -0.00001 3.09619 D56 -1.09542 0.00000 -0.00000 -0.00001 -0.00001 -1.09543 D57 -1.14258 -0.00000 -0.00000 -0.00001 -0.00001 -1.14259 D58 0.95213 -0.00000 -0.00000 -0.00001 -0.00001 0.95212 D59 3.04369 -0.00000 -0.00000 -0.00001 -0.00001 3.04368 D60 3.07803 -0.00000 -0.00000 -0.00001 -0.00001 3.07802 D61 -1.11045 -0.00000 -0.00000 -0.00001 -0.00001 -1.11046 D62 0.98111 -0.00000 -0.00000 -0.00001 -0.00001 0.98110 D63 2.38354 0.00000 0.00000 0.00002 0.00003 2.38356 D64 -0.78875 0.00000 0.00000 0.00002 0.00002 -0.78873 D65 -1.74740 0.00000 0.00000 0.00002 0.00003 -1.74737 D66 1.36350 -0.00000 0.00000 0.00002 0.00002 1.36352 D67 0.32279 0.00000 0.00000 0.00002 0.00003 0.32282 D68 -2.84950 0.00000 0.00000 0.00002 0.00002 -2.84948 D69 -0.01238 0.00000 0.00000 0.00001 0.00001 -0.01237 D70 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D71 3.10625 0.00000 0.00000 0.00001 0.00001 3.10626 D72 -0.02157 -0.00000 0.00000 0.00000 0.00000 -0.02157 D73 2.84594 0.00000 0.00001 0.00012 0.00013 2.84607 D74 -0.29801 0.00000 0.00001 0.00012 0.00013 -0.29787 D75 -0.31012 0.00000 0.00002 0.00013 0.00014 -0.30998 D76 2.82912 0.00000 0.00002 0.00013 0.00014 2.82927 D77 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D78 -0.03137 0.00000 0.00000 0.00001 0.00001 -0.03136 D79 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D80 3.11255 0.00000 0.00000 0.00001 0.00001 3.11256 D81 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D82 0.00282 -0.00000 -0.00000 -0.00000 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0.00394 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01407 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01293 0.00000 -0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-3.067684D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927287 6.670281 2 9 0 -1.999778 10.813980 2.821645 3 9 0 2.358003 9.390883 -0.063524 4 8 0 1.085919 8.421963 4.459212 5 7 0 1.126893 11.192031 5.092793 6 7 0 2.131387 10.913725 5.954341 7 7 0 2.718871 12.602329 4.576987 8 7 0 -0.490007 7.382033 6.489535 9 7 0 3.765239 4.253720 11.995077 10 6 0 3.058250 11.782585 5.605662 11 6 0 1.499023 12.197958 4.282329 12 6 0 -0.103106 10.428071 5.111496 13 6 0 -0.055679 9.191854 4.174613 14 6 0 -1.349046 8.335750 4.370749 15 6 0 -1.361793 7.112853 3.442874 16 6 0 -1.474879 7.878248 5.800914 17 6 0 -2.192344 7.232055 8.032924 18 6 0 -0.872891 7.015635 7.765427 19 6 0 2.983642 4.723196 11.282503 20 6 0 0.122259 6.433583 8.683380 21 6 0 -0.113948 6.374964 10.060933 22 6 0 0.817858 5.813076 10.915499 23 6 0 2.013629 5.304214 10.400049 24 6 0 2.264793 5.365271 9.026978 25 6 0 1.323963 5.926329 8.180224 26 6 0 0.064283 9.651574 2.725023 27 6 0 1.173766 9.302391 1.959479 28 6 0 1.274983 9.743798 0.651910 29 6 0 0.308105 10.531847 0.054445 30 6 0 -0.803964 10.887746 0.806877 31 6 0 -0.902298 10.445328 2.112536 32 1 0 4.010758 11.832276 6.114241 33 1 0 0.857097 12.599605 3.511689 34 1 0 0.928663 7.988718 5.319984 35 1 0 -2.207868 8.968098 4.136633 36 1 0 -2.742466 7.007143 8.933766 37 1 0 -1.027041 6.786708 10.475332 38 1 0 0.628490 5.773573 11.981772 39 1 0 3.192713 4.971327 8.629067 40 1 0 1.513638 5.968874 7.114990 41 1 0 1.952178 8.688745 2.391548 42 1 0 0.426759 10.856164 -0.972133 43 1 0 -1.595476 11.502505 0.395469 44 1 0 -0.928351 11.083129 4.832840 45 1 0 -0.246571 10.104546 6.141780 46 1 0 -0.475944 6.499777 3.616275 47 1 0 -2.249435 6.504229 3.627353 48 1 0 -1.371501 7.421316 2.396182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908999 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651215 4.233781 4.797098 0.000000 5 N 5.475569 3.882925 5.598872 2.841898 0.000000 6 N 5.959710 5.185582 6.211691 3.088251 1.352304 7 N 7.659698 5.342758 5.654905 4.489528 2.188467 8 N 2.551626 5.245101 7.422211 2.772581 4.368219 9 N 9.343161 12.665871 13.182588 9.018994 10.136200 10 C 7.239511 5.854280 6.192759 4.061800 2.083729 11 C 6.630835 4.036161 5.244421 3.802642 1.344330 12 C 4.115582 2.998284 5.823543 2.421513 1.448062 13 C 4.044323 2.870773 4.881319 1.406050 2.498448 14 C 2.846420 2.994128 5.875227 2.438097 3.848372 15 C 3.699400 3.806743 5.596528 2.956012 5.055243 16 C 1.735503 4.215458 7.167334 2.941679 4.272214 17 C 1.718857 6.326508 9.535128 4.993426 5.945008 18 C 2.540489 6.335478 8.796190 4.092157 5.346437 19 C 8.188877 11.555010 12.284586 7.989964 9.143623 20 C 3.985442 7.619111 9.500131 4.767167 6.045198 21 C 4.700886 8.698765 10.849467 6.083515 7.030379 22 C 6.073396 9.922630 11.649537 6.968629 7.933005 23 C 6.759394 10.192996 11.238587 6.773075 7.976193 24 C 6.291682 9.294147 9.942408 5.621173 7.122061 25 C 4.977408 7.978142 9.001764 4.486733 6.107265 26 C 5.270897 2.370838 3.620098 2.358622 3.018026 27 C 6.426837 3.619339 2.345803 2.651704 3.659316 28 C 7.588972 4.071499 1.345112 4.034667 4.673409 29 C 7.831937 3.614321 2.348999 4.945562 5.146961 30 C 6.918247 2.344078 3.605029 4.794925 4.710613 31 C 5.604853 1.357646 4.059144 3.681564 3.681999 32 H 8.023389 6.928539 6.845201 4.787905 3.125691 33 H 6.819158 3.438946 5.032968 4.289855 2.133997 34 H 4.132132 4.774889 5.743800 0.976401 3.217471 35 H 2.844801 2.275912 6.218299 3.354305 4.120771 36 H 2.454512 7.238897 10.613587 6.056392 6.873013 37 H 4.424736 8.703106 11.371356 6.582731 7.281348 38 H 6.770800 10.780604 12.695090 7.988248 8.778731 39 H 7.115420 9.737798 9.787255 5.808025 7.447819 40 H 4.918454 7.365593 7.997135 3.640569 5.614287 41 H 6.570817 4.507723 2.585551 2.257612 3.774157 42 H 8.863662 4.503622 2.588884 5.988267 6.114436 43 H 7.352664 2.554184 4.505509 5.761392 5.438064 44 H 4.186758 2.294624 6.134998 3.358376 2.074480 45 H 3.531328 3.821037 6.767490 2.727206 2.041912 46 H 4.197104 4.643905 5.470893 2.616248 5.173629 47 H 3.436946 4.391521 6.571441 3.936278 5.960084 48 H 4.593341 3.476481 4.882473 3.360998 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419207 0.000000 9 N 9.138688 11.217050 7.629185 0.000000 10 C 1.317410 1.358429 5.721557 9.899912 0.000000 11 C 2.201083 1.318472 5.658721 11.301909 2.086848 12 C 2.437049 3.602312 3.365565 10.023492 3.474634 13 C 3.303866 4.414903 2.970346 10.007209 4.296085 14 C 4.611630 5.898659 2.477252 10.047351 5.729742 15 C 5.740766 6.933424 3.180348 10.373104 6.783865 16 C 4.716228 6.434475 1.300154 8.886152 5.985919 17 C 6.047301 8.056263 2.302715 7.749963 7.359868 18 C 5.244122 7.367363 1.381575 6.857869 6.545400 19 C 8.212082 10.349627 6.489083 1.157179 9.059087 20 C 5.617465 7.852278 2.467262 5.384278 6.834047 21 C 6.519660 8.768044 3.729677 4.825835 7.691205 22 C 7.235680 9.480745 4.874556 3.504873 8.297515 23 C 7.158547 9.363114 5.087008 2.591484 8.126910 24 C 6.343834 8.507856 4.253807 3.506636 7.315524 25 C 5.520924 7.713498 2.875411 4.828101 6.628111 26 C 4.036637 4.379904 4.430530 11.347590 4.669382 27 C 4.412749 4.486456 5.193969 11.529008 4.795549 28 C 5.497084 5.065791 6.539952 12.845612 5.645915 29 C 6.187000 5.527394 7.208931 13.926426 6.320100 30 C 5.925652 5.437269 6.684399 13.786360 6.224610 31 C 4.917531 4.882524 5.358347 12.561311 5.447580 32 H 2.097937 2.150605 6.340535 9.595781 1.080922 33 H 3.229946 2.145010 6.156728 12.250671 3.146000 34 H 3.225619 5.004227 1.936114 8.158017 4.360066 35 H 5.091038 6.137940 3.317046 10.938854 6.149096 36 H 6.920462 8.950633 3.344904 7.700856 8.217629 37 H 6.888199 9.090862 4.065636 5.629530 8.084681 38 H 8.062864 10.287489 5.831196 3.485589 9.092125 39 H 6.602474 8.653096 4.894030 3.488950 7.453341 40 H 5.116666 7.203941 2.530376 5.641517 6.201865 41 H 4.204301 4.547537 4.946236 10.732400 4.596278 42 H 7.133381 6.252648 8.281699 14.929376 7.144956 43 H 6.718425 6.108052 7.438951 14.691258 6.991547 44 H 3.263198 3.959250 4.078590 10.953002 4.120617 45 H 2.518847 4.181070 2.755407 9.197167 3.745008 46 H 5.634506 6.954922 3.005693 9.655916 6.660048 47 H 6.637028 7.922922 3.472494 10.547981 7.742498 48 H 6.093246 6.951975 4.187375 11.338366 6.996008 11 12 13 14 15 11 C 0.000000 12 C 2.527219 0.000000 13 C 3.386054 1.551848 0.000000 14 C 4.799580 2.545364 1.563388 0.000000 15 C 5.894679 3.919089 2.561956 1.535119 0.000000 16 C 5.459861 2.976349 2.526765 1.506822 2.481727 17 C 7.235561 4.807720 4.826253 3.916736 4.666111 18 C 6.679402 4.390972 4.277582 3.673318 4.351200 19 C 10.347879 8.952929 8.929081 8.921607 9.276479 20 C 7.381920 5.363307 5.288544 4.937789 5.488781 21 C 8.360694 6.397243 6.525874 6.143968 6.774976 22 C 9.231991 7.472135 7.590702 7.341193 7.891795 23 C 9.231199 7.661806 7.625735 7.539911 7.941469 24 C 8.353665 6.824213 6.600968 6.600307 6.883923 25 C 7.386309 5.631988 5.349017 5.240456 5.573473 26 C 3.311759 2.515197 1.525465 2.537185 2.999017 27 C 3.726356 3.582285 2.535857 3.621215 3.663822 28 C 4.387828 4.717549 3.805882 4.764230 4.654453 29 C 4.697788 5.074804 4.347839 5.118542 5.095049 30 C 4.370259 4.385459 3.844167 4.417124 4.637830 31 C 3.680497 3.103671 2.557367 3.122408 3.617502 32 H 3.130246 4.461072 5.222059 6.632719 7.633705 33 H 1.080404 2.863028 3.589623 4.877039 5.918838 34 H 4.372612 2.656775 1.930891 2.491874 3.088182 35 H 4.918767 2.740785 2.164123 1.091902 2.153852 36 H 8.159084 5.768771 5.885688 4.952569 5.662803 37 H 8.603250 6.548580 6.813760 6.306278 7.047971 38 H 10.065385 8.330682 8.550115 8.270615 8.869480 39 H 8.601565 7.280919 6.943130 7.076736 7.226773 40 H 6.842929 5.149008 4.636396 4.618216 4.802211 41 H 4.011854 3.827213 2.732019 3.865219 3.817214 42 H 5.528068 6.121648 5.430623 6.168660 6.058348 43 H 5.016698 5.061866 4.689564 5.088410 5.348862 44 H 2.727279 1.089853 2.184432 2.817553 4.228826 45 H 3.299550 1.089374 2.176969 2.735076 4.180674 46 H 6.067403 4.219737 2.781302 2.168486 1.091173 47 H 6.848247 4.712319 3.512177 2.172052 1.091955 48 H 5.883347 4.245272 2.833550 2.176145 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431911 0.000000 18 C 2.228408 1.363580 0.000000 19 C 7.738254 6.606434 5.700697 0.000000 20 C 3.598126 2.533384 1.473684 4.227101 0.000000 21 C 4.718025 3.027731 2.501160 3.716939 1.398886 22 C 5.973321 4.402733 3.771967 2.452173 2.418935 23 C 6.320394 5.197120 4.266403 1.434306 2.792796 24 C 5.541452 4.933467 3.763014 2.452835 2.418637 25 C 4.159881 3.753802 2.486928 3.718360 1.398057 26 C 3.869730 6.254618 5.764732 10.297671 6.772063 27 C 4.878537 7.245945 6.567121 10.543408 7.385564 28 C 6.128152 8.532911 7.915703 11.880045 8.763035 29 C 6.575904 8.988715 8.556736 12.921618 9.554518 30 C 5.869208 8.216291 7.963630 12.731315 9.095974 31 C 4.530109 6.858597 6.612022 11.486150 7.766583 32 H 6.769396 7.957503 7.055244 8.849006 7.132095 33 H 5.741939 7.651878 7.229651 11.267012 8.081224 34 H 2.453672 4.203959 3.189463 7.101986 3.792250 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204631 6.597066 2.932288 37 H 4.821016 2.742557 2.723922 4.582051 2.157934 38 H 6.859798 5.067314 4.644828 2.671893 3.401658 39 H 6.183450 5.870700 4.631868 2.673201 3.401298 40 H 3.782028 4.021508 2.685944 4.591382 2.147495 41 H 4.901571 7.150114 6.297530 9.789718 6.929755 42 H 7.639266 10.054100 9.632430 13.940124 10.624541 43 H 6.509118 8.770617 8.658546 13.618182 9.865802 44 H 3.392215 5.164203 5.014743 9.866640 6.127700 45 H 2.565410 3.951413 3.545402 8.112967 4.480148 46 H 2.769602 4.794690 4.199897 8.596280 5.102722 47 H 2.685560 4.465652 4.390908 9.442378 5.585099 48 H 3.436812 5.699339 5.407586 10.257379 6.537262 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398033 0.000000 24 C 2.783335 2.420881 1.397189 0.000000 25 C 2.409549 2.784008 2.406303 1.384537 0.000000 26 C 8.036386 9.076664 9.033577 7.932797 6.724839 27 C 8.709855 9.618330 9.377313 8.163381 7.079408 28 C 10.089989 11.000036 10.736932 9.502262 8.441029 29 C 10.843781 11.852812 11.716163 10.537005 9.395267 30 C 10.318860 11.426584 11.451795 10.367500 9.138379 31 C 8.964730 10.094992 10.179223 9.145872 7.886345 32 H 7.897583 8.335314 8.060538 7.304422 6.809358 33 H 9.087446 10.043650 10.099990 9.205194 8.157560 34 H 5.115450 6.004622 5.847288 4.733870 3.548335 35 H 6.797513 8.066115 8.394967 7.543245 6.170641 36 H 2.929037 4.246053 5.260265 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867090 3.396320 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402389 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272963 9.067188 8.694534 7.427795 6.444716 42 H 11.920657 12.919037 12.754170 11.554675 10.434265 43 H 11.041186 12.201017 12.309999 11.272545 10.010957 44 H 7.082586 8.235378 8.546632 7.776944 6.547555 45 H 5.411758 6.506775 6.803275 6.090324 4.907069 46 H 6.456023 7.444740 7.324407 6.170450 4.939446 47 H 6.779968 7.937446 8.092167 7.129617 5.816509 48 H 7.837391 8.941951 8.944446 7.836926 6.554056 26 27 28 29 30 26 C 0.000000 27 C 1.392458 0.000000 28 C 2.402519 1.383771 0.000000 29 C 2.822467 2.426950 1.383055 0.000000 30 C 2.441569 2.784468 2.377952 1.389070 0.000000 31 C 1.392647 2.374821 2.714060 2.389204 1.382080 32 H 5.640649 5.631242 6.456258 7.219549 7.227849 33 H 3.152504 3.658040 4.063077 4.065656 3.606327 34 H 3.200947 3.616463 4.999115 5.880348 5.636887 35 H 2.760879 4.035740 4.987510 5.043777 4.091854 36 H 7.308854 8.321401 9.603037 10.028552 9.212122 37 H 8.334610 9.148331 10.513957 11.153634 10.504632 38 H 10.052095 10.639372 12.022745 12.845425 12.372751 39 H 8.157789 8.204734 9.491533 10.619062 10.590755 40 H 5.910560 6.148751 7.488552 8.492663 8.328197 41 H 2.145319 1.081281 2.144311 3.400302 3.865632 42 H 3.905303 3.400968 2.143446 1.083108 2.163459 43 H 3.406988 3.867213 3.376144 2.163815 1.083363 44 H 2.734513 3.980719 4.912093 4.966467 4.032620 45 H 3.460641 4.489148 5.708234 6.127471 5.420819 46 H 3.319638 3.649816 4.730420 5.436814 5.220593 47 H 4.009149 4.725444 5.636452 5.960569 5.409223 48 H 2.672764 3.194924 3.929413 4.240308 3.855402 31 32 33 34 35 31 C 0.000000 32 H 6.486555 0.000000 33 H 3.113520 4.160246 0.000000 34 H 4.435660 4.990299 4.953314 0.000000 35 H 2.825543 7.126413 4.792954 3.492468 0.000000 36 H 7.857259 8.765709 8.580874 5.244053 5.209955 37 H 9.128933 8.358007 9.264559 5.643334 6.806755 38 H 11.025899 9.087108 10.880683 7.026834 8.932868 39 H 9.444522 7.352970 9.478042 5.018028 8.082229 40 H 7.134419 6.451092 7.575052 2.764781 5.631657 41 H 3.363252 5.289421 4.212925 3.180151 4.519883 42 H 3.383838 8.000909 4.830056 6.932885 6.050251 43 H 2.132237 8.015171 4.114556 6.555061 4.560104 44 H 2.794195 5.157326 2.689417 3.641591 2.568117 45 H 4.096452 4.594634 3.789562 2.556022 3.026353 46 H 4.243864 7.403098 6.244664 2.663173 3.059892 47 H 4.431898 8.588523 6.842334 3.894742 2.516296 48 H 3.073314 7.889819 5.746797 3.763153 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709073 2.456947 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743455 4.291363 4.950474 2.471199 0.000000 41 H 8.226061 8.822757 10.110528 7.366462 5.468173 42 H 11.089896 12.235949 13.916792 11.595899 9.511492 43 H 9.717324 11.142957 13.115224 11.548817 9.243356 44 H 6.059890 7.092720 9.040042 8.291480 6.109593 45 H 4.859895 5.513334 7.323153 6.660721 4.598832 46 H 5.802607 6.887139 8.469279 6.397131 4.059716 47 H 5.352945 6.961958 8.866377 7.548769 5.158579 48 H 6.692615 8.111352 9.929681 8.104527 5.718458 41 42 43 44 45 41 H 0.000000 42 H 4.282402 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471065 5.965363 4.506794 0.000000 45 H 4.572005 7.185128 6.065800 1.770811 0.000000 46 H 3.491033 6.391125 6.054274 4.763593 4.407396 47 H 4.894168 6.874346 5.987947 4.915770 4.826602 48 H 3.557139 5.135900 4.550728 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771972 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303117 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4806753537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000077 -0.000027 0.000041 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3067 800. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000000163 -0.000000229 2 9 -0.000000522 0.000000934 0.000000551 3 9 -0.000000829 0.000000998 0.000001062 4 8 -0.000000847 0.000001402 -0.000000891 5 7 0.000001064 -0.000001813 0.000002204 6 7 -0.000000280 -0.000002582 -0.000002571 7 7 0.000001510 -0.000002662 -0.000001351 8 7 0.000001216 -0.000000943 0.000000444 9 7 0.000000455 -0.000001958 0.000000472 10 6 -0.000001019 0.000003907 0.000003138 11 6 0.000000485 0.000002742 0.000000499 12 6 0.000000116 0.000002953 0.000001102 13 6 0.000001416 -0.000002468 0.000000486 14 6 -0.000000792 0.000000813 -0.000000920 15 6 0.000000188 -0.000000373 -0.000000894 16 6 -0.000001547 0.000000676 -0.000000457 17 6 0.000000644 -0.000000556 0.000000422 18 6 -0.000000907 0.000000086 -0.000000337 19 6 -0.000001795 -0.000000098 -0.000002156 20 6 -0.000000310 -0.000000490 -0.000000752 21 6 -0.000000331 -0.000000762 0.000000266 22 6 -0.000000912 -0.000000674 0.000000345 23 6 0.000000383 -0.000001348 -0.000000420 24 6 0.000000489 -0.000001180 -0.000000229 25 6 -0.000000828 0.000000006 -0.000000417 26 6 0.000000711 0.000000416 -0.000000040 27 6 -0.000001203 0.000000934 0.000000879 28 6 0.000002146 0.000000356 -0.000002088 29 6 -0.000000314 0.000000638 0.000001667 30 6 -0.000000384 0.000001041 0.000000344 31 6 0.000001078 0.000000134 -0.000000772 32 1 0.000000091 -0.000000840 0.000000681 33 1 0.000000243 -0.000000095 0.000000891 34 1 -0.000000446 0.000000216 -0.000000058 35 1 0.000000674 -0.000000009 0.000000178 36 1 -0.000000419 -0.000000196 -0.000000381 37 1 -0.000000104 -0.000000739 -0.000000539 38 1 -0.000000292 -0.000001050 -0.000000667 39 1 -0.000000534 -0.000000614 -0.000000472 40 1 -0.000000300 -0.000000438 -0.000000326 41 1 0.000000305 0.000000029 0.000000318 42 1 0.000000534 0.000001010 0.000000093 43 1 0.000000581 0.000000903 0.000000400 44 1 0.000000472 -0.000000111 0.000001070 45 1 0.000000168 -0.000000289 -0.000000121 46 1 -0.000000176 0.000000427 -0.000000236 47 1 -0.000000092 0.000000807 -0.000000274 48 1 -0.000000163 0.000001023 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003907 RMS 0.000001045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002164 RMS 0.000000456 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.62D-10 DEPred=-3.07D-10 R= 5.29D-01 Trust test= 5.29D-01 RLast= 3.27D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00285 0.00314 0.00352 0.00785 Eigenvalues --- 0.00968 0.01114 0.01292 0.01570 0.01643 Eigenvalues --- 0.01811 0.01883 0.02034 0.02113 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02230 0.02238 0.02243 0.02250 0.02264 Eigenvalues --- 0.02274 0.02297 0.02300 0.02320 0.02329 Eigenvalues --- 0.02399 0.02507 0.02533 0.03208 0.04371 Eigenvalues --- 0.04692 0.04714 0.05076 0.05292 0.05470 Eigenvalues --- 0.05549 0.05610 0.05946 0.06659 0.06860 Eigenvalues --- 0.07174 0.08457 0.08587 0.09542 0.12658 Eigenvalues --- 0.15210 0.15665 0.15914 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16021 Eigenvalues --- 0.16025 0.16098 0.16299 0.16907 0.17431 Eigenvalues --- 0.18906 0.19399 0.20436 0.22024 0.22326 Eigenvalues --- 0.22434 0.22997 0.23343 0.23605 0.23706 Eigenvalues --- 0.24022 0.24337 0.24748 0.24920 0.24996 Eigenvalues --- 0.25003 0.25152 0.25602 0.25864 0.26247 Eigenvalues --- 0.27979 0.28901 0.29557 0.30393 0.30666 Eigenvalues --- 0.31250 0.32912 0.33740 0.34551 0.34687 Eigenvalues --- 0.34709 0.34937 0.35037 0.35097 0.35470 Eigenvalues --- 0.35533 0.35558 0.35571 0.35590 0.35649 Eigenvalues --- 0.35725 0.35919 0.36094 0.36210 0.36425 Eigenvalues --- 0.38321 0.39940 0.40553 0.42241 0.42804 Eigenvalues --- 0.43368 0.43821 0.46075 0.46382 0.46877 Eigenvalues --- 0.46967 0.47153 0.47273 0.47466 0.48069 Eigenvalues --- 0.48521 0.48607 0.49490 0.51888 0.52537 Eigenvalues --- 0.52827 0.53891 0.54005 0.56228 0.60556 Eigenvalues --- 0.66139 0.66682 1.31201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.98977658D-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= 2.23755826D-03 Quartic linear search produced a step of -0.30786. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27963 -0.00000 -0.00000 0.00000 0.00000 3.27963 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65705 -0.00000 -0.00000 -0.00000 -0.00000 2.65705 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54041 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48954 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45693 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93257 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90095 0.00000 -0.00000 0.00000 0.00000 2.90095 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06340 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04786 -0.00000 -0.00000 -0.00000 -0.00000 2.04786 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86569 -0.00000 0.00000 -0.00001 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96765 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92579 0.00000 0.00000 -0.00000 0.00000 1.92579 A19 1.91603 -0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 -0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93334 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 -0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24453 0.00000 -0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09331 -0.00000 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-0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.591457D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976133 7.927284 6.670283 2 9 0 -1.999772 10.813986 2.821656 3 9 0 2.357986 9.390871 -0.063539 4 8 0 1.085920 8.421952 4.459206 5 7 0 1.126913 11.192025 5.092783 6 7 0 2.131421 10.913705 5.954308 7 7 0 2.718884 12.602327 4.576967 8 7 0 -0.490006 7.382033 6.489540 9 7 0 3.765232 4.253727 11.995094 10 6 0 3.058269 11.782587 5.605642 11 6 0 1.499029 12.197965 4.282326 12 6 0 -0.103088 10.428069 5.111497 13 6 0 -0.055673 9.191850 4.174612 14 6 0 -1.349045 8.335756 4.370752 15 6 0 -1.361805 7.112864 3.442871 16 6 0 -1.474877 7.878247 5.800917 17 6 0 -2.192346 7.232051 8.032927 18 6 0 -0.872893 7.015633 7.765432 19 6 0 2.983637 4.723202 11.282517 20 6 0 0.122256 6.433583 8.683386 21 6 0 -0.113979 6.374909 10.060933 22 6 0 0.817826 5.813024 10.915501 23 6 0 2.013626 5.304218 10.400061 24 6 0 2.264818 5.365329 9.026997 25 6 0 1.323987 5.926384 8.180241 26 6 0 0.064284 9.651571 2.725021 27 6 0 1.173760 9.302383 1.959471 28 6 0 1.274972 9.743789 0.651900 29 6 0 0.308093 10.531841 0.054442 30 6 0 -0.803971 10.887745 0.806880 31 6 0 -0.902298 10.445328 2.112538 32 1 0 4.010783 11.832271 6.114209 33 1 0 0.857091 12.599619 3.511701 34 1 0 0.928664 7.988714 5.319980 35 1 0 -2.207862 8.968112 4.136642 36 1 0 -2.742471 7.007141 8.933768 37 1 0 -1.027096 6.786607 10.475326 38 1 0 0.628435 5.773478 11.981769 39 1 0 3.192759 4.971429 8.629093 40 1 0 1.513684 5.968969 7.115013 41 1 0 1.952172 8.688734 2.391536 42 1 0 0.426743 10.856159 -0.972137 43 1 0 -1.595482 11.502507 0.395476 44 1 0 -0.928334 11.083129 4.832850 45 1 0 -0.246546 10.104542 6.141781 46 1 0 -0.475958 6.499783 3.616262 47 1 0 -2.249450 6.504244 3.627354 48 1 0 -1.371520 7.421334 2.396181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908998 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651219 4.233780 4.797101 0.000000 5 N 5.475585 3.882923 5.598871 2.841902 0.000000 6 N 5.959735 5.185577 6.211670 3.088242 1.352303 7 N 7.659714 5.342751 5.654909 4.489541 2.188467 8 N 2.551626 5.245099 7.422219 2.772586 4.368227 9 N 9.343160 12.665869 13.182611 9.019004 10.136203 10 C 7.239532 5.854276 6.192764 4.061815 2.083728 11 C 6.630847 4.036157 5.244438 3.802660 1.344330 12 C 4.115596 2.998285 5.823544 2.421514 1.448061 13 C 4.044328 2.870772 4.881320 1.406049 2.498449 14 C 2.846420 2.994123 5.875227 2.438095 3.848372 15 C 3.699395 3.806732 5.596523 2.956012 5.055243 16 C 1.735504 4.215456 7.167337 2.941681 4.272223 17 C 1.718857 6.326507 9.535135 4.993434 5.945025 18 C 2.540488 6.335476 8.796199 4.092165 5.346450 19 C 8.188877 11.555007 12.284607 7.989972 9.143626 20 C 3.985441 7.619109 9.500145 4.767176 6.045208 21 C 4.700883 8.698779 10.849496 6.083543 7.030429 22 C 6.073393 9.922642 11.649567 6.968654 7.933048 23 C 6.759394 10.192994 11.238605 6.773084 7.976198 24 C 6.291684 9.294130 9.942410 5.621162 7.122026 25 C 4.977409 7.978123 9.001763 4.486718 6.107226 26 C 5.270901 2.370838 3.620097 2.358623 3.018025 27 C 6.426840 3.619339 2.345803 2.651707 3.659316 28 C 7.588973 4.071499 1.345111 4.034671 4.673409 29 C 7.831936 3.614321 2.348999 4.945563 5.146960 30 C 6.918245 2.344078 3.605029 4.794926 4.710612 31 C 5.604853 1.357647 4.059144 3.681564 3.681999 32 H 8.023412 6.928534 6.845199 4.787916 3.125689 33 H 6.819162 3.438941 5.033001 4.289876 2.133997 34 H 4.132134 4.774884 5.743804 0.976400 3.217472 35 H 2.844803 2.275904 6.218297 3.354302 4.120767 36 H 2.454511 7.238894 10.613593 6.056399 6.873031 37 H 4.424730 8.703134 11.371396 6.582772 7.281431 38 H 6.770795 10.780624 12.695130 7.988282 8.778796 39 H 7.115423 9.737771 9.787245 5.807998 7.447754 40 H 4.918459 7.365560 7.997117 3.640525 5.614208 41 H 6.570820 4.507722 2.585551 2.257614 3.774156 42 H 8.863660 4.503623 2.588884 5.988269 6.114434 43 H 7.352661 2.554185 4.505509 5.761392 5.438063 44 H 4.186765 2.294628 6.135003 3.358377 2.074479 45 H 3.531348 3.821039 6.767489 2.727203 2.041912 46 H 4.197104 4.643895 5.470884 2.616247 5.173630 47 H 3.436936 4.391510 6.571436 3.936277 5.960084 48 H 4.593334 3.476466 4.882471 3.361000 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430696 6.419220 0.000000 9 N 9.138695 11.217067 7.629186 0.000000 10 C 1.317411 1.358429 5.721574 9.899931 0.000000 11 C 2.201083 1.318472 5.658733 11.301919 2.086848 12 C 2.437048 3.602311 3.365567 10.023488 3.474633 13 C 3.303859 4.414907 2.970350 10.007214 4.296091 14 C 4.611628 5.898661 2.477255 10.047357 5.729748 15 C 5.740761 6.933426 3.180358 10.373124 6.783874 16 C 4.716239 6.434486 1.300154 8.886154 5.985934 17 C 6.047329 8.056284 2.302716 7.749963 7.359894 18 C 5.244143 7.367382 1.381576 6.857869 6.545424 19 C 8.212089 10.349643 6.489084 1.157179 9.059105 20 C 5.617482 7.852297 2.467263 5.384279 6.834071 21 C 6.519728 8.768109 3.729684 4.825834 7.691277 22 C 7.235739 9.480806 4.874562 3.504872 8.297582 23 C 7.158557 9.363130 5.087009 2.591484 8.126930 24 C 6.343791 8.507825 4.253803 3.506637 7.315492 25 C 5.520878 7.713464 2.875405 4.828102 6.628076 26 C 4.036624 4.379905 4.430535 11.347599 4.669385 27 C 4.412732 4.486460 5.193976 11.529024 4.795556 28 C 5.497066 5.065794 6.539960 12.845630 5.645919 29 C 6.186984 5.527392 7.208935 13.926440 6.320100 30 C 5.925641 5.437266 6.684401 13.786369 6.224610 31 C 4.917522 4.882522 5.358349 12.561317 5.447580 32 H 2.097936 2.150606 6.340552 9.595803 1.080922 33 H 3.229946 2.145011 6.156737 12.250680 3.146000 34 H 3.225611 5.004236 1.936119 8.158027 4.360079 35 H 5.091033 6.137934 3.317047 10.938855 6.149095 36 H 6.920495 8.950655 3.344905 7.700857 8.217657 37 H 6.888307 9.090963 4.065647 5.629528 8.084791 38 H 8.062951 10.287577 5.831204 3.485587 9.092220 39 H 6.602391 8.653028 4.894023 3.488952 7.453269 40 H 5.116566 7.203862 2.530364 5.641517 6.201782 41 H 4.204280 4.547545 4.946245 10.732419 4.596287 42 H 7.133364 6.252645 8.281703 14.929391 7.144955 43 H 6.718416 6.108046 7.438952 14.691263 6.991543 44 H 3.263200 3.959247 4.078587 10.952993 4.120613 45 H 2.518852 4.181070 2.755407 9.197156 3.745007 46 H 5.634500 6.954927 3.005709 9.655946 6.660061 47 H 6.637024 7.922924 3.472501 10.548000 7.742507 48 H 6.093235 6.951972 4.187385 11.338390 6.996013 11 12 13 14 15 11 C 0.000000 12 C 2.527219 0.000000 13 C 3.386063 1.551849 0.000000 14 C 4.799583 2.545365 1.563387 0.000000 15 C 5.894685 3.919089 2.561954 1.535119 0.000000 16 C 5.459871 2.976356 2.526769 1.506824 2.481729 17 C 7.235576 4.807732 4.826260 3.916739 4.666114 18 C 6.679416 4.390978 4.277588 3.673322 4.351209 19 C 10.347889 8.952925 8.929084 8.921612 9.276497 20 C 7.381933 5.363310 5.288549 4.937793 5.488794 21 C 8.360746 6.397276 6.525897 6.143978 6.774983 22 C 9.232038 7.472161 7.590722 7.341202 7.891805 23 C 9.231210 7.661803 7.625739 7.539916 7.941488 24 C 8.353637 6.824182 6.600954 6.600307 6.883948 25 C 7.386278 5.631953 5.349000 5.240455 5.573499 26 C 3.311769 2.515199 1.525466 2.537183 2.999012 27 C 3.726373 3.582287 2.535858 3.621214 3.663817 28 C 4.387844 4.717551 3.805883 4.764229 4.654446 29 C 4.697798 5.074805 4.347839 5.118538 5.095038 30 C 4.370265 4.385461 3.844168 4.417119 4.637818 31 C 3.680502 3.103673 2.557367 3.122404 3.617491 32 H 3.130246 4.461071 5.222061 6.632723 7.633711 33 H 1.080404 2.863027 3.589635 4.877042 5.918844 34 H 4.372623 2.656770 1.930887 2.491872 3.088187 35 H 4.918762 2.740783 2.164120 1.091902 2.153851 36 H 8.159098 5.768782 5.885695 4.952571 5.662806 37 H 8.603333 6.548641 6.813799 6.306293 7.047971 38 H 10.065454 8.330725 8.550145 8.270626 8.869486 39 H 8.601507 7.280866 6.943103 7.076732 7.226804 40 H 6.842859 5.148942 4.636357 4.618210 4.802245 41 H 4.011873 3.827213 2.732019 3.865220 3.817213 42 H 5.528077 6.121649 5.430624 6.168657 6.058338 43 H 5.016699 5.061868 4.689564 5.088406 5.348849 44 H 2.727274 1.089853 2.184433 2.817551 4.228823 45 H 3.299548 1.089374 2.176969 2.735078 4.180677 46 H 6.067412 4.219738 2.781299 2.168486 1.091173 47 H 6.848251 4.712319 3.512176 2.172051 1.091955 48 H 5.883349 4.245269 2.833548 2.176144 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606433 5.700697 0.000000 20 C 3.598127 2.533383 1.473684 4.227101 0.000000 21 C 4.718030 3.027724 2.501160 3.716938 1.398887 22 C 5.973325 4.402728 3.771967 2.452172 2.418936 23 C 6.320396 5.197121 4.266404 1.434305 2.792797 24 C 5.541450 4.933471 3.763015 2.452834 2.418638 25 C 4.159879 3.753807 2.486928 3.718360 1.398057 26 C 3.869732 6.254624 5.764738 10.297678 6.772069 27 C 4.878540 7.245952 6.567130 10.543421 7.385575 28 C 6.128155 8.532917 7.915711 11.880060 8.763046 29 C 6.575904 8.988717 8.556741 12.921629 9.554525 30 C 5.869208 8.216291 7.963633 12.731321 9.095978 31 C 4.530109 6.858598 6.612025 11.486153 7.766586 32 H 6.769411 7.957532 7.055269 8.849027 7.132121 33 H 5.741945 7.651885 7.229659 11.267019 8.081232 34 H 2.453673 4.203965 3.189471 7.101995 3.792259 35 H 2.120114 4.265582 4.331562 9.799717 5.703172 36 H 3.490040 1.079229 2.204632 6.597068 2.932289 37 H 4.821025 2.742542 2.723923 4.582050 2.157935 38 H 6.859803 5.067306 4.644828 2.671893 3.401659 39 H 6.183446 5.870706 4.631868 2.673201 3.401298 40 H 3.782022 4.021518 2.685945 4.591382 2.147495 41 H 4.901574 7.150122 6.297540 9.789735 6.929768 42 H 7.639266 10.054102 9.632435 13.940137 10.624549 43 H 6.509116 8.770616 8.658546 13.618185 9.865803 44 H 3.392216 5.164206 5.014742 9.866630 6.127696 45 H 2.565419 3.951427 3.545407 8.112957 4.480147 46 H 2.769606 4.794699 4.199913 8.596307 5.102743 47 H 2.685559 4.465651 4.390913 9.442395 5.585109 48 H 3.436812 5.699341 5.407594 10.257401 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384537 0.000000 26 C 8.036410 9.076687 9.033584 7.932788 6.724827 27 C 8.709883 9.618358 9.377327 8.163377 7.079401 28 C 10.090016 11.000064 10.736947 9.502260 8.441024 29 C 10.843805 11.852835 11.716174 10.537001 9.395259 30 C 10.318880 11.426603 11.451801 10.367491 9.138368 31 C 8.964749 10.095010 10.179227 9.145860 7.886331 32 H 7.897663 8.335389 8.060560 7.304386 6.809321 33 H 9.087488 10.043689 10.099998 9.205169 8.157531 34 H 5.115477 6.004646 5.847297 4.733860 3.548320 35 H 6.797519 8.066121 8.394968 7.543241 6.170637 36 H 2.929025 4.246045 5.260268 5.270406 4.274566 37 H 1.083974 2.131984 3.383656 3.867090 3.396320 38 H 2.145346 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402389 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388713 2.141090 1.082825 41 H 8.272993 9.067218 8.694550 7.427794 6.444711 42 H 11.920680 12.919060 12.754181 11.554671 10.434259 43 H 11.041203 12.201033 12.310003 11.272535 10.010945 44 H 7.082610 8.235396 8.546624 7.776910 6.547518 45 H 5.411792 6.506799 6.803267 6.090284 4.907025 46 H 6.456036 7.444757 7.324433 6.170486 4.939483 47 H 6.779963 7.937447 8.092184 7.129649 5.816541 48 H 7.837400 8.941964 8.944467 7.836953 6.554081 26 27 28 29 30 26 C 0.000000 27 C 1.392458 0.000000 28 C 2.402519 1.383771 0.000000 29 C 2.822466 2.426950 1.383054 0.000000 30 C 2.441569 2.784468 2.377953 1.389070 0.000000 31 C 1.392647 2.374821 2.714061 2.389204 1.382080 32 H 5.640647 5.631242 6.456256 7.219544 7.227845 33 H 3.152522 3.658069 4.063109 4.065679 3.606342 34 H 3.200947 3.616465 4.999118 5.880349 5.636886 35 H 2.760876 4.035738 4.987507 5.043772 4.091848 36 H 7.308859 8.321407 9.603042 10.028554 9.212121 37 H 8.334648 9.148371 10.513997 11.153669 10.504664 38 H 10.052126 10.639408 12.022782 12.845457 12.372779 39 H 8.157767 8.204717 9.491519 10.619046 10.590735 40 H 5.910529 6.148724 7.488529 8.492639 8.328171 41 H 2.145318 1.081281 2.144311 3.400302 3.865632 42 H 3.905303 3.400968 2.143446 1.083109 2.163460 43 H 3.406988 3.867212 3.376144 2.163815 1.083363 44 H 2.734518 3.980724 4.912100 4.966473 4.032626 45 H 3.460642 4.489148 5.708235 6.127471 5.420821 46 H 3.319630 3.649807 4.730409 5.436800 5.220578 47 H 4.009144 4.725440 5.636446 5.960559 5.409211 48 H 2.672756 3.194920 3.929406 4.240295 3.855385 31 32 33 34 35 31 C 0.000000 32 H 6.486552 0.000000 33 H 3.113532 4.160246 0.000000 34 H 4.435657 4.990309 4.953326 0.000000 35 H 2.825537 7.126411 4.792946 3.492463 0.000000 36 H 7.857260 8.765742 8.580878 5.244061 5.209955 37 H 9.128966 8.358127 9.264629 5.643372 6.806768 38 H 11.025925 9.087216 10.880741 7.026865 8.932876 39 H 9.444499 7.352888 9.477992 5.018004 8.082221 40 H 7.134389 6.451002 7.574992 2.764736 5.631648 41 H 3.363252 5.289423 4.212955 3.180155 4.519881 42 H 3.383838 8.000903 4.830079 6.932886 6.050247 43 H 2.132237 8.015165 4.114563 6.555059 4.560098 44 H 2.794202 5.157322 2.689409 3.641585 2.568111 45 H 4.096455 4.594634 3.789557 2.556013 3.026354 46 H 4.243852 7.403108 6.244674 2.663181 3.059891 47 H 4.431887 8.588529 6.842337 3.894745 2.516296 48 H 3.073298 7.889822 5.746802 3.763159 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.709059 2.456946 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743472 4.291363 4.950474 2.471198 0.000000 41 H 8.226070 8.822799 10.110567 7.366447 5.468147 42 H 11.089897 12.235984 13.916825 11.595884 9.511470 43 H 9.717321 11.142987 13.115249 11.548796 9.243329 44 H 6.059893 7.092771 9.040075 8.291427 6.109530 45 H 4.859911 5.513399 7.323194 6.660660 4.598756 46 H 5.802616 6.887145 8.469292 6.397173 4.059765 47 H 5.352943 6.961939 8.866368 7.548811 5.158630 48 H 6.692615 8.111355 9.929690 8.104559 5.718491 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525377 0.000000 44 H 4.471069 5.965369 4.506800 0.000000 45 H 4.572003 7.185129 6.065802 1.770810 0.000000 46 H 3.491028 6.391111 6.054259 4.763590 4.407399 47 H 4.894167 6.874336 5.987933 4.915766 4.826605 48 H 3.557141 5.135888 4.550709 4.420691 4.742857 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303119 0.0724358 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797491108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000029 -0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2975 2773. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000013 0.000000016 -0.000000519 2 9 -0.000000390 0.000000891 0.000000288 3 9 -0.000000618 0.000000903 0.000000821 4 8 -0.000000541 0.000001212 -0.000000739 5 7 0.000001285 -0.000001835 0.000000863 6 7 -0.000001578 0.000000867 0.000000485 7 7 -0.000000248 0.000000497 0.000001954 8 7 0.000000966 -0.000000610 0.000000396 9 7 0.000000031 -0.000001638 -0.000000040 10 6 0.000001592 -0.000000666 -0.000000670 11 6 0.000000902 0.000000946 -0.000000415 12 6 -0.000000129 0.000001741 0.000000864 13 6 0.000000825 -0.000001301 0.000000177 14 6 -0.000000844 0.000000295 -0.000000483 15 6 0.000000197 -0.000000206 -0.000000665 16 6 -0.000001189 0.000000961 -0.000000122 17 6 0.000000381 -0.000000371 -0.000000075 18 6 -0.000000391 -0.000000006 -0.000000683 19 6 -0.000001146 -0.000000577 -0.000001333 20 6 -0.000000143 -0.000000605 -0.000000616 21 6 -0.000000172 -0.000000683 0.000000185 22 6 -0.000000730 -0.000000752 -0.000000011 23 6 -0.000000006 -0.000001097 -0.000000676 24 6 0.000000203 -0.000001038 -0.000000248 25 6 -0.000000663 -0.000000335 -0.000000354 26 6 0.000000555 0.000000215 0.000000229 27 6 -0.000000845 0.000000815 0.000000864 28 6 0.000001708 0.000000478 -0.000001303 29 6 -0.000000138 0.000000623 0.000001159 30 6 -0.000000228 0.000001016 0.000000422 31 6 0.000000921 0.000000490 -0.000000333 32 1 0.000000147 -0.000000580 0.000000702 33 1 0.000000239 -0.000000101 0.000000706 34 1 -0.000000088 -0.000000130 0.000000126 35 1 0.000000289 0.000000024 0.000000306 36 1 -0.000000336 -0.000000237 -0.000000429 37 1 -0.000000184 -0.000000668 -0.000000427 38 1 -0.000000309 -0.000001031 -0.000000554 39 1 -0.000000456 -0.000000656 -0.000000493 40 1 -0.000000265 -0.000000376 -0.000000341 41 1 0.000000290 0.000000077 0.000000215 42 1 0.000000417 0.000001002 0.000000197 43 1 0.000000517 0.000000921 0.000000336 44 1 0.000000491 0.000000009 0.000000832 45 1 0.000000200 -0.000000325 0.000000014 46 1 -0.000000238 0.000000357 -0.000000302 47 1 -0.000000130 0.000000643 -0.000000338 48 1 -0.000000140 0.000000825 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001299 RMS 0.000000287 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.20D-10 DEPred=-1.59D-10 R= 7.52D-01 Trust test= 7.52D-01 RLast= 1.35D-04 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00289 0.00339 0.00350 0.00785 Eigenvalues --- 0.00969 0.01112 0.01297 0.01543 0.01645 Eigenvalues --- 0.01812 0.01884 0.02027 0.02114 0.02124 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02223 Eigenvalues --- 0.02230 0.02238 0.02243 0.02252 0.02264 Eigenvalues --- 0.02275 0.02296 0.02300 0.02313 0.02330 Eigenvalues --- 0.02399 0.02507 0.02535 0.03242 0.04380 Eigenvalues --- 0.04691 0.04914 0.05128 0.05405 0.05545 Eigenvalues --- 0.05611 0.05947 0.06650 0.06741 0.06963 Eigenvalues --- 0.07455 0.08445 0.08619 0.09530 0.12605 Eigenvalues --- 0.15275 0.15641 0.15913 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16020 Eigenvalues --- 0.16024 0.16082 0.16324 0.16931 0.17395 Eigenvalues --- 0.18992 0.19383 0.20530 0.22023 0.22295 Eigenvalues --- 0.22348 0.22976 0.23329 0.23494 0.23700 Eigenvalues --- 0.24068 0.24350 0.24745 0.24892 0.24996 Eigenvalues --- 0.25004 0.25181 0.25628 0.25864 0.26406 Eigenvalues --- 0.27575 0.28893 0.29626 0.30265 0.30616 Eigenvalues --- 0.31965 0.33072 0.33765 0.34545 0.34703 Eigenvalues --- 0.34711 0.34936 0.35020 0.35071 0.35467 Eigenvalues --- 0.35532 0.35563 0.35579 0.35593 0.35647 Eigenvalues --- 0.35726 0.35929 0.36081 0.36240 0.36558 Eigenvalues --- 0.38221 0.40212 0.40434 0.42249 0.42792 Eigenvalues --- 0.43322 0.43646 0.46079 0.46308 0.46794 Eigenvalues --- 0.46983 0.47204 0.47339 0.47623 0.47820 Eigenvalues --- 0.48377 0.48631 0.49649 0.51466 0.52536 Eigenvalues --- 0.52682 0.53429 0.53968 0.56078 0.60233 Eigenvalues --- 0.65592 0.66592 1.30655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.56562430D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46067872D-03 Quartic linear search produced a step of -0.22202. Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27963 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65705 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 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-0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04786 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.775581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927268 6.670279 2 9 0 -1.999780 10.813985 2.821644 3 9 0 2.357994 9.390872 -0.063528 4 8 0 1.085915 8.421959 4.459205 5 7 0 1.126911 11.192022 5.092789 6 7 0 2.131404 10.913711 5.954334 7 7 0 2.718889 12.602321 4.576987 8 7 0 -0.490007 7.382033 6.489535 9 7 0 3.765239 4.253737 11.995089 10 6 0 3.058260 11.782586 5.605671 11 6 0 1.499039 12.197955 4.282330 12 6 0 -0.103094 10.428072 5.111499 13 6 0 -0.055680 9.191853 4.174612 14 6 0 -1.349051 8.335755 4.370750 15 6 0 -1.361808 7.112865 3.442865 16 6 0 -1.474882 7.878244 5.800914 17 6 0 -2.192346 7.232039 8.032923 18 6 0 -0.872892 7.015630 7.765426 19 6 0 2.983645 4.723211 11.282510 20 6 0 0.122259 6.433584 8.683381 21 6 0 -0.113960 6.374941 10.060932 22 6 0 0.817846 5.813058 10.915500 23 6 0 2.013632 5.304224 10.400054 24 6 0 2.264809 5.365304 9.026987 25 6 0 1.323977 5.926357 8.180231 26 6 0 0.064279 9.651574 2.725022 27 6 0 1.173759 9.302386 1.959476 28 6 0 1.274977 9.743790 0.651905 29 6 0 0.308098 10.531840 0.054442 30 6 0 -0.803970 10.887743 0.806874 31 6 0 -0.902302 10.445328 2.112533 32 1 0 4.010766 11.832272 6.114253 33 1 0 0.857113 12.599601 3.511691 34 1 0 0.928659 7.988716 5.319978 35 1 0 -2.207869 8.968109 4.136641 36 1 0 -2.742470 7.007122 8.933762 37 1 0 -1.027066 6.786663 10.475326 38 1 0 0.628468 5.773537 11.981770 39 1 0 3.192739 4.971382 8.629079 40 1 0 1.513661 5.968918 7.114999 41 1 0 1.952169 8.688739 2.391547 42 1 0 0.426753 10.856156 -0.972137 43 1 0 -1.595479 11.502504 0.395465 44 1 0 -0.928338 11.083135 4.832856 45 1 0 -0.246552 10.104541 6.141782 46 1 0 -0.475959 6.499786 3.616254 47 1 0 -2.249452 6.504243 3.627348 48 1 0 -1.371527 7.421339 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797093 0.000000 5 N 5.475591 3.882938 5.598867 2.841894 0.000000 6 N 5.959732 5.185592 6.211686 3.088250 1.352302 7 N 7.659721 5.342772 5.654912 4.489533 2.188467 8 N 2.551626 5.245106 7.422209 2.772583 4.368219 9 N 9.343158 12.665875 13.182592 9.019002 10.136188 10 C 7.239532 5.854295 6.192777 4.061816 2.083728 11 C 6.630858 4.036175 5.244425 3.802645 1.344331 12 C 4.115604 2.998297 5.823542 2.421512 1.448061 13 C 4.044330 2.870777 4.881318 1.406048 2.498449 14 C 2.846420 2.994128 5.875226 2.438096 3.848374 15 C 3.699393 3.806733 5.596520 2.956015 5.055244 16 C 1.735503 4.215465 7.167333 2.941681 4.272223 17 C 1.718857 6.326519 9.535128 4.993432 5.945024 18 C 2.540487 6.335485 8.796188 4.092161 5.346443 19 C 8.188874 11.555012 12.284587 7.989969 9.143611 20 C 3.985441 7.619116 9.500131 4.767172 6.045197 21 C 4.700883 8.698777 10.849474 6.083528 7.030396 22 C 6.073393 9.922640 11.649544 6.968641 7.933015 23 C 6.759392 10.193000 11.238587 6.773080 7.976183 24 C 6.291682 9.294145 9.942401 5.621170 7.122033 25 C 4.977407 7.978140 9.001756 4.486728 6.107238 26 C 5.270904 2.370839 3.620097 2.358620 3.018027 27 C 6.426839 3.619339 2.345803 2.651700 3.659313 28 C 7.588975 4.071501 1.345110 4.034664 4.673409 29 C 7.831941 3.614321 2.348999 4.945557 5.146964 30 C 6.918254 2.344078 3.605030 4.794923 4.710622 31 C 5.604862 1.357647 4.059144 3.681563 3.682008 32 H 8.023407 6.928553 6.845223 4.787920 3.125689 33 H 6.819178 3.438957 5.032969 4.289852 2.133997 34 H 4.132133 4.774890 5.743795 0.976401 3.217466 35 H 2.844803 2.275912 6.218300 3.354302 4.120772 36 H 2.454511 7.238908 10.613587 6.056398 6.873032 37 H 4.424731 8.703123 11.371367 6.582749 7.281381 38 H 6.770796 10.780618 12.695101 7.988265 8.778752 39 H 7.115420 9.737791 9.787243 5.808015 7.447775 40 H 4.918455 7.365585 7.997120 3.640551 5.614242 41 H 6.570814 4.507722 2.585552 2.257605 3.774147 42 H 8.863666 4.503623 2.588883 5.988263 6.114439 43 H 7.352674 2.554185 4.505509 5.761390 5.438075 44 H 4.186777 2.294647 6.135007 3.358376 2.074481 45 H 3.531355 3.821051 6.767485 2.727199 2.041911 46 H 4.197102 4.643894 5.470875 2.616250 5.173628 47 H 3.436932 4.391512 6.571435 3.936279 5.960085 48 H 4.593331 3.476460 4.882472 3.361004 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430687 6.419210 0.000000 9 N 9.138676 11.217038 7.629186 0.000000 10 C 1.317411 1.358429 5.721563 9.899901 0.000000 11 C 2.201083 1.318472 5.658725 11.301899 2.086848 12 C 2.437046 3.602312 3.365566 10.023483 3.474633 13 C 3.303867 4.414910 2.970346 10.007211 4.296097 14 C 4.611633 5.898665 2.477255 10.047357 5.729752 15 C 5.740769 6.933430 3.180360 10.373127 6.783880 16 C 4.716237 6.434486 1.300155 8.886154 5.985932 17 C 6.047318 8.056280 2.302716 7.749960 7.359884 18 C 5.244129 7.367370 1.381575 6.857868 6.545408 19 C 8.212069 10.349614 6.489083 1.157180 9.059075 20 C 5.617464 7.852278 2.467263 5.384278 6.834049 21 C 6.519681 8.768064 3.729681 4.825833 7.691226 22 C 7.235694 9.480759 4.874559 3.504871 8.297530 23 C 7.158537 9.363104 5.087009 2.591484 8.126902 24 C 6.343801 8.507825 4.253806 3.506637 7.315495 25 C 5.520893 7.713471 2.875409 4.828102 6.628085 26 C 4.036638 4.379912 4.430532 11.347595 4.669398 27 C 4.412747 4.486464 5.193968 11.529013 4.795568 28 C 5.497084 5.065802 6.539953 12.845618 5.645936 29 C 6.187002 5.527406 7.208930 13.926430 6.320119 30 C 5.925659 5.437285 6.684401 13.786365 6.224630 31 C 4.917538 4.882538 5.358350 12.561316 5.447598 32 H 2.097935 2.150606 6.340538 9.595765 1.080922 33 H 3.229945 2.145012 6.156728 12.250661 3.146000 34 H 3.225616 5.004229 1.936115 8.158025 4.360077 35 H 5.091037 6.137943 3.317046 10.938854 6.149101 36 H 6.920483 8.950652 3.344905 7.700853 8.217647 37 H 6.888239 9.090900 4.065640 5.629528 8.084719 38 H 8.062890 10.287515 5.831200 3.485585 9.092150 39 H 6.602422 8.653046 4.894028 3.488953 7.453293 40 H 5.116613 7.203895 2.530372 5.641518 6.201821 41 H 4.204293 4.547541 4.946232 10.732403 4.596295 42 H 7.133382 6.252660 8.281699 14.929380 7.144975 43 H 6.718434 6.108068 7.438954 14.691263 6.991565 44 H 3.263194 3.959250 4.078587 10.952987 4.120612 45 H 2.518843 4.181068 2.755404 9.197151 3.745001 46 H 5.634509 6.954926 3.005712 9.655950 6.660065 47 H 6.637030 7.922927 3.472503 10.548003 7.742511 48 H 6.093247 6.951978 4.187386 11.338394 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386060 1.551851 0.000000 14 C 4.799586 2.545369 1.563388 0.000000 15 C 5.894683 3.919094 2.561955 1.535120 0.000000 16 C 5.459872 2.976359 2.526768 1.506824 2.481730 17 C 7.235578 4.807735 4.826259 3.916739 4.666114 18 C 6.679410 4.390977 4.277585 3.673321 4.351210 19 C 10.347868 8.952919 8.929080 8.921611 9.276499 20 C 7.381921 5.363307 5.288545 4.937792 5.488796 21 C 8.360712 6.397255 6.525883 6.143973 6.774988 22 C 9.232003 7.472142 7.590710 7.341198 7.891810 23 C 9.231191 7.661799 7.625736 7.539915 7.941490 24 C 8.353639 6.824194 6.600961 6.600311 6.883948 25 C 7.386286 5.631969 5.349009 5.240459 5.573497 26 C 3.311767 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535856 3.621213 3.663816 28 C 4.387837 4.717552 3.805883 4.764230 4.654445 29 C 4.697799 5.074808 4.347838 5.118539 5.095035 30 C 4.370274 4.385467 3.844170 4.417122 4.637816 31 C 3.680511 3.103680 2.557370 3.122407 3.617491 32 H 3.130246 4.461069 5.222069 6.632727 7.633720 33 H 1.080404 2.863027 3.589624 4.877040 5.918836 34 H 4.372612 2.656771 1.930887 2.491873 3.088188 35 H 4.918770 2.740788 2.164121 1.091901 2.153851 36 H 8.159104 5.768786 5.885695 4.952571 5.662805 37 H 8.603284 6.548604 6.813775 6.306283 7.047976 38 H 10.065408 8.330696 8.550127 8.270621 8.869493 39 H 8.601524 7.280889 6.943118 7.076739 7.226802 40 H 6.842889 5.148976 4.636380 4.618218 4.802240 41 H 4.011856 3.827209 2.732015 3.865216 3.817210 42 H 5.528078 6.121652 5.430623 6.168658 6.058335 43 H 5.016713 5.061877 4.689567 5.088410 5.348848 44 H 2.727281 1.089853 2.184437 2.817559 4.228831 45 H 3.299551 1.089373 2.176968 2.735079 4.180678 46 H 6.067405 4.219741 2.781299 2.168487 1.091173 47 H 6.848251 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245272 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501160 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541453 4.933467 3.763014 2.452834 2.418638 25 C 4.159882 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297673 6.772066 27 C 4.878536 7.245947 6.567122 10.543410 7.385565 28 C 6.128154 8.532915 7.915704 11.880047 8.763037 29 C 6.575905 8.988718 8.556737 12.921619 9.554519 30 C 5.869211 8.216297 7.963634 12.731317 9.095977 31 C 4.530113 6.858604 6.612027 11.486152 7.766586 32 H 6.769406 7.957515 7.055249 8.848989 7.132093 33 H 5.741947 7.651892 7.229655 11.267000 8.081223 34 H 2.453673 4.203962 3.189467 7.101991 3.792255 35 H 2.120113 4.265582 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821018 2.742548 2.723922 4.582050 2.157934 38 H 6.859800 5.067309 4.644828 2.671892 3.401659 39 H 6.183450 5.870700 4.631868 2.673201 3.401298 40 H 3.782028 4.021511 2.685944 4.591381 2.147495 41 H 4.901567 7.150112 6.297527 9.789718 6.929753 42 H 7.639266 10.054104 9.632431 13.940125 10.624542 43 H 6.509123 8.770626 8.658551 13.618184 9.865806 44 H 3.392222 5.164212 5.014742 9.866625 6.127693 45 H 2.565420 3.951429 3.545404 8.112951 4.480142 46 H 2.769608 4.794699 4.199914 8.596311 5.102746 47 H 2.685559 4.465650 4.390914 9.442398 5.585112 48 H 3.436812 5.699340 5.407594 10.257403 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397189 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076674 9.033580 7.932793 6.724833 27 C 8.709864 9.618339 9.377315 8.163376 7.079401 28 C 10.089998 11.000045 10.736935 9.502257 8.441023 29 C 10.843790 11.852819 11.716164 10.537000 9.395260 30 C 10.318870 11.426593 11.451798 10.367497 9.138375 31 C 8.964741 10.095002 10.179226 9.145868 7.886341 32 H 7.897601 8.335326 8.060525 7.304386 6.809327 33 H 9.087460 10.043660 10.099981 9.205170 8.157537 34 H 5.115463 6.004634 5.847294 4.733868 3.548330 35 H 6.797513 8.066116 8.394967 7.543244 6.170640 36 H 2.929032 4.246048 5.260264 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396320 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272969 9.067194 8.694533 7.427787 6.444706 42 H 11.920665 12.919044 12.754171 11.554669 10.434259 43 H 11.041197 12.201027 12.310003 11.272542 10.010954 44 H 7.082590 8.235377 8.546619 7.776922 6.547534 45 H 5.411768 6.506778 6.803261 6.090296 4.907041 46 H 6.456043 7.444764 7.324437 6.170485 4.939481 47 H 6.779973 7.937456 8.092186 7.129644 5.816535 48 H 7.837403 8.941968 8.944469 7.836955 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389070 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640664 5.631261 6.456280 7.219570 7.227869 33 H 3.152506 3.658041 4.063083 4.065664 3.606340 34 H 3.200945 3.616459 4.999112 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308860 8.321403 9.603040 10.028556 9.212129 37 H 8.334625 9.148343 10.513971 11.153647 10.504646 38 H 10.052108 10.639384 12.022758 12.845437 12.372764 39 H 8.157779 8.204723 9.491522 10.619051 10.590746 40 H 5.910547 6.148736 7.488538 8.492650 8.328187 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912107 4.966482 4.032639 45 H 3.460642 4.489144 5.708234 6.127473 5.420826 46 H 3.319627 3.649801 4.730402 5.436792 5.220572 47 H 4.009145 4.725439 5.636446 5.960558 5.409211 48 H 2.672756 3.194922 3.929407 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486572 0.000000 33 H 3.113531 4.160247 0.000000 34 H 4.435658 4.990309 4.953310 0.000000 35 H 2.825544 7.126416 4.792954 3.492464 0.000000 36 H 7.857267 8.765724 8.580890 5.244058 5.209955 37 H 9.128949 8.358043 9.264588 5.643350 6.806756 38 H 11.025912 9.087132 10.880702 7.026849 8.932869 39 H 9.444513 7.352914 9.478003 5.018019 8.082227 40 H 7.134409 6.451042 7.575014 2.764763 5.631656 41 H 3.363251 5.289439 4.212923 3.180144 4.519881 42 H 3.383837 8.000930 4.830065 6.932881 6.050254 43 H 2.132238 8.015190 4.114571 6.555059 4.560107 44 H 2.794214 5.157319 2.689420 3.641587 2.568122 45 H 4.096461 4.594625 3.789562 2.556011 3.026355 46 H 4.243848 7.403115 6.244658 2.663182 3.059891 47 H 4.431888 8.588534 6.842332 3.894745 2.516296 48 H 3.073294 7.889835 5.746791 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709067 2.456947 0.000000 39 H 6.282020 4.950821 4.296450 0.000000 40 H 4.743460 4.291363 4.950475 2.471198 0.000000 41 H 8.226059 8.822767 10.110538 7.366449 5.468155 42 H 11.089900 12.235962 13.916804 11.595887 9.511479 43 H 9.717333 11.142973 13.115238 11.548809 9.243347 44 H 6.059900 7.092735 9.040047 8.291448 6.109562 45 H 4.859914 5.513358 7.323163 6.660683 4.598791 46 H 5.802616 6.887153 8.469301 6.397170 4.059757 47 H 5.352941 6.961953 8.866381 7.548802 5.158614 48 H 6.692614 8.111357 9.929694 8.104559 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471068 5.965378 4.506815 0.000000 45 H 4.571994 7.185131 6.065811 1.770809 0.000000 46 H 3.491021 6.391102 6.054254 4.763597 4.407400 47 H 4.894164 6.874335 5.987935 4.915775 4.826606 48 H 3.557145 5.135885 4.550704 4.420698 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796020219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000030 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000019 0.000000165 -0.000000272 2 9 0.000000265 0.000000596 0.000000387 3 9 -0.000000063 0.000000755 0.000000372 4 8 -0.000000199 0.000000372 -0.000000157 5 7 0.000000739 -0.000000463 0.000000472 6 7 -0.000000339 -0.000000124 0.000000214 7 7 0.000000106 -0.000000057 0.000000922 8 7 0.000000184 -0.000000278 0.000000058 9 7 -0.000000241 -0.000001430 -0.000000376 10 6 0.000000633 -0.000000176 0.000000420 11 6 0.000000526 0.000000603 0.000000407 12 6 -0.000000168 0.000000448 0.000000491 13 6 0.000000417 -0.000000288 -0.000000069 14 6 -0.000000343 0.000000238 -0.000000214 15 6 0.000000158 0.000000294 -0.000000407 16 6 -0.000000329 0.000000426 -0.000000197 17 6 -0.000000017 -0.000000286 -0.000000239 18 6 -0.000000214 -0.000000208 -0.000000344 19 6 -0.000000878 -0.000000828 -0.000000933 20 6 -0.000000114 -0.000000541 -0.000000414 21 6 -0.000000218 -0.000000753 -0.000000176 22 6 -0.000000302 -0.000000971 -0.000000374 23 6 -0.000000166 -0.000000998 -0.000000565 24 6 -0.000000042 -0.000000855 -0.000000008 25 6 -0.000000545 -0.000000311 -0.000000358 26 6 0.000000068 0.000000385 0.000000176 27 6 -0.000000130 0.000000639 0.000000300 28 6 0.000000714 0.000000586 -0.000000193 29 6 0.000000164 0.000000745 0.000000531 30 6 0.000000118 0.000000899 0.000000344 31 6 0.000000273 0.000000604 0.000000360 32 1 0.000000247 -0.000000476 0.000000598 33 1 0.000000307 0.000000085 0.000000718 34 1 -0.000000088 -0.000000017 0.000000065 35 1 0.000000129 0.000000355 0.000000063 36 1 -0.000000249 -0.000000240 -0.000000373 37 1 -0.000000256 -0.000000743 -0.000000368 38 1 -0.000000349 -0.000001103 -0.000000510 39 1 -0.000000412 -0.000000610 -0.000000482 40 1 -0.000000233 -0.000000292 -0.000000382 41 1 0.000000121 0.000000271 0.000000034 42 1 0.000000332 0.000001005 0.000000287 43 1 0.000000423 0.000000937 0.000000366 44 1 0.000000240 0.000000217 0.000000393 45 1 0.000000190 -0.000000157 0.000000191 46 1 -0.000000207 0.000000339 -0.000000330 47 1 -0.000000193 0.000000528 -0.000000340 48 1 -0.000000078 0.000000715 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000128 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -9.23D-11 DEPred=-5.78D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.80D-05 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00086 0.00255 0.00309 0.00354 0.00791 Eigenvalues --- 0.00976 0.01113 0.01294 0.01514 0.01652 Eigenvalues --- 0.01813 0.01885 0.02032 0.02115 0.02125 Eigenvalues --- 0.02175 0.02186 0.02212 0.02223 0.02224 Eigenvalues --- 0.02232 0.02237 0.02245 0.02260 0.02264 Eigenvalues --- 0.02276 0.02298 0.02301 0.02313 0.02332 Eigenvalues --- 0.02404 0.02507 0.02539 0.03240 0.04378 Eigenvalues --- 0.04692 0.04954 0.05127 0.05505 0.05577 Eigenvalues --- 0.05631 0.05946 0.06665 0.06735 0.07065 Eigenvalues --- 0.08084 0.08460 0.08711 0.09586 0.12619 Eigenvalues --- 0.15588 0.15707 0.15882 0.15974 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16028 0.16075 0.16311 0.17139 0.17469 Eigenvalues --- 0.19079 0.19388 0.20668 0.22013 0.22067 Eigenvalues --- 0.22411 0.22960 0.23352 0.23510 0.23746 Eigenvalues --- 0.24125 0.24445 0.24745 0.24866 0.25000 Eigenvalues --- 0.25007 0.25260 0.25672 0.25860 0.26409 Eigenvalues --- 0.27876 0.29000 0.29635 0.30395 0.31203 Eigenvalues --- 0.32615 0.33188 0.33801 0.34595 0.34706 Eigenvalues --- 0.34741 0.34937 0.35069 0.35106 0.35491 Eigenvalues --- 0.35535 0.35574 0.35590 0.35619 0.35663 Eigenvalues --- 0.35751 0.35955 0.36072 0.36238 0.36458 Eigenvalues --- 0.38486 0.40197 0.40371 0.42303 0.42780 Eigenvalues --- 0.43445 0.43643 0.45977 0.46114 0.46760 Eigenvalues --- 0.46974 0.47278 0.47301 0.47625 0.48093 Eigenvalues --- 0.48360 0.48689 0.50120 0.51542 0.52497 Eigenvalues --- 0.52692 0.53225 0.53979 0.55904 0.59973 Eigenvalues --- 0.65119 0.66779 1.30377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.12109358D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17120 0.82880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.150834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927254 6.670275 2 9 0 -1.999777 10.813995 2.821648 3 9 0 2.357987 9.390861 -0.063531 4 8 0 1.085911 8.421951 4.459201 5 7 0 1.126922 11.192014 5.092787 6 7 0 2.131418 10.913698 5.954324 7 7 0 2.718900 12.602312 4.576982 8 7 0 -0.490008 7.382037 6.489537 9 7 0 3.765244 4.253757 11.995096 10 6 0 3.058275 11.782572 5.605660 11 6 0 1.499048 12.197951 4.282329 12 6 0 -0.103086 10.428069 5.111502 13 6 0 -0.055681 9.191851 4.174612 14 6 0 -1.349055 8.335759 4.370752 15 6 0 -1.361822 7.112872 3.442863 16 6 0 -1.474885 7.878244 5.800915 17 6 0 -2.192352 7.232026 8.032919 18 6 0 -0.872895 7.015627 7.765426 19 6 0 2.983648 4.723227 11.282515 20 6 0 0.122257 6.433585 8.683382 21 6 0 -0.113977 6.374913 10.060929 22 6 0 0.817831 5.813034 10.915498 23 6 0 2.013634 5.304235 10.400058 24 6 0 2.264826 5.365345 9.026995 25 6 0 1.323992 5.926393 8.180237 26 6 0 0.064278 9.651574 2.725022 27 6 0 1.173754 9.302380 1.959475 28 6 0 1.274973 9.743784 0.651904 29 6 0 0.308097 10.531839 0.054443 30 6 0 -0.803968 10.887748 0.806877 31 6 0 -0.902301 10.445333 2.112535 32 1 0 4.010784 11.832253 6.114237 33 1 0 0.857117 12.599601 3.511697 34 1 0 0.928657 7.988712 5.319975 35 1 0 -2.207871 8.968118 4.136648 36 1 0 -2.742477 7.007103 8.933756 37 1 0 -1.027097 6.786607 10.475320 38 1 0 0.628441 5.773490 11.981766 39 1 0 3.192770 4.971450 8.629091 40 1 0 1.513688 5.968976 7.115009 41 1 0 1.952162 8.688728 2.391544 42 1 0 0.426752 10.856155 -0.972136 43 1 0 -1.595475 11.502513 0.395469 44 1 0 -0.928329 11.083136 4.832865 45 1 0 -0.246540 10.104536 6.141784 46 1 0 -0.475975 6.499788 3.616247 47 1 0 -2.249467 6.504253 3.627349 48 1 0 -1.371544 7.421349 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651222 4.233783 4.797089 0.000000 5 N 5.475608 3.882938 5.598864 2.841894 0.000000 6 N 5.959751 5.185592 6.211678 3.088248 1.352302 7 N 7.659737 5.342769 5.654913 4.489537 2.188467 8 N 2.551626 5.245107 7.422207 2.772582 4.368215 9 N 9.343158 12.665873 13.182590 9.019001 10.136174 10 C 7.239551 5.854293 6.192771 4.061817 2.083728 11 C 6.630873 4.036173 5.244428 3.802649 1.344331 12 C 4.115619 2.998301 5.823542 2.421511 1.448061 13 C 4.044335 2.870779 4.881317 1.406047 2.498449 14 C 2.846419 2.994130 5.875224 2.438096 3.848375 15 C 3.699384 3.806732 5.596518 2.956016 5.055244 16 C 1.735503 4.215469 7.167331 2.941681 4.272226 17 C 1.718857 6.326526 9.535127 4.993435 5.945036 18 C 2.540487 6.335488 8.796187 4.092163 5.346445 19 C 8.188875 11.555010 12.284585 7.989968 9.143598 20 C 3.985441 7.619117 9.500129 4.767173 6.045194 21 C 4.700882 8.698786 10.849481 6.083540 7.030415 22 C 6.073392 9.922648 11.649550 6.968651 7.933028 23 C 6.759393 10.192999 11.238585 6.773080 7.976173 24 C 6.291683 9.294136 9.942390 5.621159 7.122001 25 C 4.977408 7.978131 9.001744 4.486715 6.107205 26 C 5.270908 2.370839 3.620097 2.358619 3.018025 27 C 6.426840 3.619340 2.345802 2.651697 3.659310 28 C 7.588977 4.071501 1.345110 4.034662 4.673407 29 C 7.831944 3.614321 2.348999 4.945555 5.146961 30 C 6.918260 2.344078 3.605030 4.794921 4.710620 31 C 5.604868 1.357647 4.059144 3.681562 3.682007 32 H 8.023426 6.928552 6.845213 4.787921 3.125689 33 H 6.819189 3.438953 5.032979 4.289857 2.133997 34 H 4.132137 4.774892 5.743792 0.976401 3.217463 35 H 2.844804 2.275916 6.218302 3.354302 4.120772 36 H 2.454510 7.238915 10.613586 6.056401 6.873047 37 H 4.424729 8.703141 11.371381 6.582768 7.281420 38 H 6.770794 10.780630 12.695112 7.988279 8.778777 39 H 7.115422 9.737775 9.787223 5.807994 7.447724 40 H 4.918458 7.365568 7.997098 3.640522 5.614187 41 H 6.570813 4.507723 2.585552 2.257601 3.774145 42 H 8.863669 4.503623 2.588883 5.988260 6.114436 43 H 7.352681 2.554185 4.505509 5.761390 5.438074 44 H 4.186791 2.294652 6.135010 3.358376 2.074480 45 H 3.531374 3.821057 6.767483 2.727197 2.041911 46 H 4.197093 4.643893 5.470869 2.616251 5.173628 47 H 3.436916 4.391512 6.571433 3.936279 5.960085 48 H 4.593321 3.476456 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430684 6.419208 0.000000 9 N 9.138661 11.217023 7.629186 0.000000 10 C 1.317411 1.358429 5.721561 9.899886 0.000000 11 C 2.201082 1.318472 5.658722 11.301886 2.086848 12 C 2.437046 3.602311 3.365561 10.023471 3.474633 13 C 3.303866 4.414912 2.970344 10.007207 4.296098 14 C 4.611633 5.898666 2.477256 10.047359 5.729754 15 C 5.740770 6.933432 3.180366 10.373139 6.783881 16 C 4.716241 6.434490 1.300155 8.886154 5.985937 17 C 6.047334 8.056293 2.302716 7.749960 7.359900 18 C 5.244134 7.367375 1.381575 6.857869 6.545414 19 C 8.212055 10.349601 6.489083 1.157180 9.059062 20 C 5.617464 7.852278 2.467263 5.384278 6.834050 21 C 6.519707 8.768088 3.729683 4.825832 7.691254 22 C 7.235712 9.480778 4.874561 3.504871 8.297551 23 C 7.158526 9.363095 5.087009 2.591483 8.126892 24 C 6.343762 8.507790 4.253805 3.506637 7.315456 25 C 5.520855 7.713437 2.875407 4.828102 6.628048 26 C 4.036634 4.379912 4.430531 11.347592 4.669395 27 C 4.412741 4.486465 5.193966 11.529011 4.795564 28 C 5.497077 5.065802 6.539952 12.845616 5.645930 29 C 6.186995 5.527404 7.208929 13.926427 6.320113 30 C 5.925655 5.437281 6.684401 13.786362 6.224625 31 C 4.917536 4.882535 5.358350 12.561313 5.447595 32 H 2.097935 2.150607 6.340536 9.595748 1.080922 33 H 3.229945 2.145012 6.156725 12.250648 3.146000 34 H 3.225612 5.004230 1.936115 8.158023 4.360076 35 H 5.091038 6.137943 3.317046 10.938853 6.149101 36 H 6.920502 8.950669 3.344906 7.700854 8.217667 37 H 6.888287 9.090946 4.065644 5.629527 8.084771 38 H 8.062923 10.287548 5.831203 3.485585 9.092188 39 H 6.602360 8.652988 4.894025 3.488954 7.453228 40 H 5.116547 7.203837 2.530367 5.641518 6.201756 41 H 4.204286 4.547545 4.946229 10.732401 4.596291 42 H 7.133376 6.252657 8.281698 14.929377 7.144968 43 H 6.718430 6.108064 7.438955 14.691260 6.991560 44 H 3.263194 3.959248 4.078581 10.952972 4.120611 45 H 2.518843 4.181067 2.755396 9.197134 3.745002 46 H 5.634510 6.954929 3.005721 9.655967 6.660067 47 H 6.637031 7.922929 3.472510 10.548017 7.742512 48 H 6.093246 6.951979 4.187392 11.338407 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481730 17 C 7.235590 4.807744 4.826262 3.916739 4.666110 18 C 6.679413 4.390977 4.277585 3.673321 4.351213 19 C 10.347857 8.952908 8.929077 8.921613 9.276511 20 C 7.381919 5.363302 5.288544 4.937794 5.488803 21 C 8.360732 6.397267 6.525892 6.143977 6.774990 22 C 9.232017 7.472149 7.590716 7.341202 7.891815 23 C 9.231182 7.661789 7.625733 7.539917 7.941500 24 C 8.353608 6.824168 6.600948 6.600310 6.883963 25 C 7.386255 5.631942 5.348995 5.240458 5.573512 26 C 3.311768 2.515202 1.525466 2.537184 2.999011 27 C 3.726365 3.582285 2.535855 3.621212 3.663814 28 C 4.387839 4.717553 3.805882 4.764230 4.654443 29 C 4.697799 5.074809 4.347838 5.118539 5.095033 30 C 4.370273 4.385469 3.844170 4.417123 4.637814 31 C 3.680509 3.103682 2.557370 3.122408 3.617490 32 H 3.130246 4.461069 5.222069 6.632728 7.633721 33 H 1.080404 2.863026 3.589627 4.877040 5.918837 34 H 4.372613 2.656768 1.930886 2.491875 3.088194 35 H 4.918769 2.740788 2.164121 1.091901 2.153851 36 H 8.159117 5.768797 5.885698 4.952571 5.662799 37 H 8.603324 6.548632 6.813792 6.306289 7.047974 38 H 10.065435 8.330712 8.550138 8.270625 8.869495 39 H 8.601473 7.280851 6.943097 7.076737 7.226821 40 H 6.842837 5.148933 4.636354 4.618215 4.802261 41 H 4.011860 3.827207 2.732013 3.865214 3.817209 42 H 5.528078 6.121653 5.430623 6.168658 6.058332 43 H 5.016711 5.061880 4.689568 5.088411 5.348847 44 H 2.727280 1.089852 2.184438 2.817559 4.228832 45 H 3.299550 1.089373 2.176967 2.735081 4.180680 46 H 6.067407 4.219742 2.781298 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245273 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027723 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771967 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792797 24 C 5.541452 4.933469 3.763015 2.452834 2.418638 25 C 4.159881 3.753805 2.486927 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297670 6.772065 27 C 4.878535 7.245947 6.567121 10.543407 7.385564 28 C 6.128153 8.532915 7.915704 11.880044 8.763036 29 C 6.575905 8.988720 8.556737 12.921616 9.554518 30 C 5.869213 8.216301 7.963635 12.731314 9.095977 31 C 4.530115 6.858609 6.612029 11.486149 7.766587 32 H 6.769410 7.957532 7.055255 8.848975 7.132094 33 H 5.741948 7.651900 7.229656 11.266989 8.081220 34 H 2.453675 4.203966 3.189469 7.101990 3.792256 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821022 2.742542 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644828 2.671892 3.401659 39 H 6.183448 5.870703 4.631868 2.673201 3.401298 40 H 3.782025 4.021515 2.685944 4.591381 2.147495 41 H 4.901565 7.150110 6.297525 9.789715 6.929750 42 H 7.639267 10.054105 9.632431 13.940122 10.624541 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392223 5.164218 5.014740 9.866610 6.127687 45 H 2.565424 3.951441 3.545404 8.112935 4.480135 46 H 2.769609 4.794696 4.199919 8.596326 5.102756 47 H 2.685558 4.465643 4.390916 9.442411 5.585118 48 H 3.436812 5.699336 5.407597 10.257416 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076681 9.033578 7.932782 6.724822 27 C 8.709872 9.618345 9.377313 8.163364 7.079389 28 C 10.090006 11.000052 10.736933 9.502246 8.441012 29 C 10.843798 11.852825 11.716162 10.536989 9.395249 30 C 10.318879 11.426600 11.451796 10.367487 9.138365 31 C 8.964750 10.095009 10.179224 9.145858 7.886330 32 H 7.897632 8.335349 8.060514 7.304343 6.809287 33 H 9.087476 10.043671 10.099972 9.205141 8.157509 34 H 5.115474 6.004643 5.847293 4.733856 3.548316 35 H 6.797515 8.066117 8.394966 7.543241 6.170637 36 H 2.929027 4.246045 5.260266 5.270404 4.274563 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141090 1.082825 41 H 8.272976 9.067200 8.694531 7.427775 6.444692 42 H 11.920673 12.919051 12.754169 11.554659 10.434248 43 H 11.041207 12.201034 12.310001 11.272533 10.010945 44 H 7.082598 8.235380 8.546607 7.776896 6.547507 45 H 5.411780 6.506783 6.803247 6.090266 4.907009 46 H 6.456048 7.444772 7.324452 6.170506 4.939501 47 H 6.779971 7.937457 8.092198 7.129666 5.816556 48 H 7.837406 8.941973 8.944480 7.836969 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392648 2.374820 2.714062 2.389203 1.382080 32 H 5.640661 5.631256 6.456272 7.219562 7.227863 33 H 3.152510 3.658048 4.063091 4.065669 3.606341 34 H 3.200944 3.616457 4.999110 5.880342 5.636884 35 H 2.760881 4.035741 4.987515 5.043780 4.091858 36 H 7.308863 8.321403 9.603041 10.028557 9.212133 37 H 8.334641 9.148359 10.513987 11.153662 10.504663 38 H 10.052120 10.639396 12.022770 12.845448 12.372776 39 H 8.157760 8.204703 9.491503 10.619033 10.590729 40 H 5.910525 6.148713 7.488517 8.492630 8.328168 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980730 4.912111 4.966487 4.032645 45 H 3.460642 4.489142 5.708233 6.127474 5.420829 46 H 3.319625 3.649797 4.730397 5.436787 5.220568 47 H 4.009144 4.725438 5.636445 5.960557 5.409211 48 H 2.672756 3.194922 3.929407 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486568 0.000000 33 H 3.113531 4.160247 0.000000 34 H 4.435659 4.990307 4.953311 0.000000 35 H 2.825547 7.126416 4.792952 3.492465 0.000000 36 H 7.857272 8.765746 8.580900 5.244062 5.209954 37 H 9.128966 8.358100 9.264622 5.643368 6.806760 38 H 11.025924 9.087175 10.880724 7.026862 8.932871 39 H 9.444496 7.352840 9.477958 5.018000 8.082223 40 H 7.134390 6.450973 7.574968 2.764731 5.631651 41 H 3.363251 5.289434 4.212931 3.180140 4.519880 42 H 3.383837 8.000921 4.830070 6.932879 6.050257 43 H 2.132238 8.015184 4.114570 6.555060 4.560111 44 H 2.794220 5.157318 2.689418 3.641584 2.568122 45 H 4.096463 4.594624 3.789561 2.556006 3.026357 46 H 4.243846 7.403117 6.244660 2.663189 3.059891 47 H 4.431888 8.588536 6.842333 3.894750 2.516296 48 H 3.073291 7.889835 5.746791 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282027 4.950821 4.296450 0.000000 40 H 4.743468 4.291363 4.950474 2.471198 0.000000 41 H 8.226058 8.822781 10.110549 7.366428 5.468129 42 H 11.089901 12.235978 13.916815 11.595869 9.511460 43 H 9.717339 11.142990 13.115250 11.548793 9.243330 44 H 6.059908 7.092758 9.040059 8.291411 6.109522 45 H 4.859928 5.513389 7.323178 6.660640 4.598742 46 H 5.802612 6.887153 8.469306 6.397195 4.059785 47 H 5.352931 6.961941 8.866378 7.548831 5.158646 48 H 6.692608 8.111356 9.929698 8.104578 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471069 5.965384 4.506822 0.000000 45 H 4.571990 7.185132 6.065815 1.770809 0.000000 46 H 3.491017 6.391096 6.054250 4.763597 4.407401 47 H 4.894163 6.874334 5.987934 4.915775 4.826608 48 H 3.557146 5.135883 4.550700 4.420698 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796092088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2243 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 0.000000226 -0.000000329 2 9 0.000000351 0.000000533 0.000000472 3 9 0.000000121 0.000000703 0.000000228 4 8 -0.000000007 0.000000054 0.000000119 5 7 0.000000671 -0.000000192 0.000000410 6 7 -0.000000104 -0.000000011 0.000000191 7 7 0.000000378 -0.000000071 0.000000765 8 7 -0.000000133 -0.000000129 0.000000115 9 7 -0.000000440 -0.000001317 -0.000000564 10 6 0.000000431 -0.000000286 0.000000702 11 6 0.000000322 0.000000305 0.000000599 12 6 -0.000000259 -0.000000028 0.000000369 13 6 0.000000248 0.000000205 -0.000000123 14 6 -0.000000158 0.000000129 -0.000000016 15 6 0.000000122 0.000000493 -0.000000304 16 6 -0.000000187 0.000000350 -0.000000255 17 6 -0.000000114 -0.000000315 -0.000000288 18 6 -0.000000063 -0.000000271 -0.000000344 19 6 -0.000000458 -0.000001065 -0.000000543 20 6 -0.000000091 -0.000000521 -0.000000369 21 6 -0.000000239 -0.000000673 -0.000000295 22 6 -0.000000218 -0.000000934 -0.000000385 23 6 -0.000000388 -0.000000886 -0.000000626 24 6 -0.000000192 -0.000000828 -0.000000208 25 6 -0.000000462 -0.000000448 -0.000000365 26 6 -0.000000225 0.000000441 0.000000206 27 6 0.000000111 0.000000569 0.000000141 28 6 0.000000388 0.000000668 0.000000118 29 6 0.000000211 0.000000801 0.000000316 30 6 0.000000241 0.000000841 0.000000414 31 6 0.000000335 0.000000548 0.000000357 32 1 0.000000287 -0.000000381 0.000000571 33 1 0.000000320 0.000000152 0.000000611 34 1 -0.000000136 0.000000050 -0.000000021 35 1 0.000000035 0.000000451 -0.000000016 36 1 -0.000000207 -0.000000272 -0.000000335 37 1 -0.000000244 -0.000000661 -0.000000318 38 1 -0.000000318 -0.000001035 -0.000000441 39 1 -0.000000398 -0.000000712 -0.000000486 40 1 -0.000000261 -0.000000364 -0.000000352 41 1 0.000000071 0.000000347 -0.000000030 42 1 0.000000291 0.000001002 0.000000345 43 1 0.000000396 0.000000931 0.000000375 44 1 0.000000156 0.000000259 0.000000281 45 1 0.000000199 -0.000000101 0.000000182 46 1 -0.000000201 0.000000318 -0.000000355 47 1 -0.000000191 0.000000484 -0.000000361 48 1 -0.000000054 0.000000641 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001317 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000092 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= -6.37D-12 DEPred=-5.15D-11 R= 1.24D-01 Trust test= 1.24D-01 RLast= 5.75D-05 DXMaxT set to 1.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00283 0.00308 0.00369 0.00789 Eigenvalues --- 0.00969 0.01106 0.01315 0.01427 0.01647 Eigenvalues --- 0.01812 0.01884 0.02028 0.02114 0.02125 Eigenvalues --- 0.02175 0.02187 0.02213 0.02221 0.02224 Eigenvalues --- 0.02231 0.02237 0.02249 0.02256 0.02264 Eigenvalues --- 0.02276 0.02289 0.02301 0.02301 0.02326 Eigenvalues --- 0.02399 0.02508 0.02536 0.03220 0.04349 Eigenvalues --- 0.04664 0.04899 0.05129 0.05496 0.05533 Eigenvalues --- 0.05610 0.05961 0.06640 0.06669 0.06904 Eigenvalues --- 0.07502 0.08445 0.08589 0.09553 0.12649 Eigenvalues --- 0.15060 0.15562 0.15758 0.15918 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16030 0.16072 0.16132 0.16932 0.17465 Eigenvalues --- 0.19052 0.19337 0.20788 0.21808 0.22038 Eigenvalues --- 0.22403 0.22964 0.23229 0.23386 0.23745 Eigenvalues --- 0.24085 0.24377 0.24744 0.24830 0.24994 Eigenvalues --- 0.25002 0.25230 0.25613 0.25832 0.26360 Eigenvalues --- 0.27547 0.28932 0.29597 0.30306 0.30847 Eigenvalues --- 0.32105 0.33165 0.33782 0.34594 0.34672 Eigenvalues --- 0.34715 0.34909 0.35020 0.35056 0.35492 Eigenvalues --- 0.35535 0.35570 0.35594 0.35601 0.35618 Eigenvalues --- 0.35759 0.35939 0.36075 0.36241 0.36447 Eigenvalues --- 0.38113 0.40300 0.40509 0.42303 0.42716 Eigenvalues --- 0.43169 0.43472 0.45833 0.46094 0.46731 Eigenvalues --- 0.46997 0.47237 0.47345 0.47655 0.47938 Eigenvalues --- 0.48353 0.48648 0.49862 0.51066 0.52238 Eigenvalues --- 0.52592 0.53161 0.53997 0.55606 0.59753 Eigenvalues --- 0.64313 0.66567 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.95809213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79146 0.20854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A37 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 -0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 0.00000 -0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 -0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 -0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 -0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 -0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 -0.00000 0.00000 0.00000 2.06198 A76 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08107 0.00000 -0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 0.00000 0.00000 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-0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.323175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927254 6.670272 2 9 0 -1.999777 10.813995 2.821653 3 9 0 2.357976 9.390864 -0.063543 4 8 0 1.085913 8.421954 4.459199 5 7 0 1.126925 11.192011 5.092788 6 7 0 2.131411 10.913695 5.954338 7 7 0 2.718913 12.602303 4.576998 8 7 0 -0.490005 7.382040 6.489537 9 7 0 3.765244 4.253764 11.995101 10 6 0 3.058274 11.782566 5.605682 11 6 0 1.499062 12.197944 4.282333 12 6 0 -0.103086 10.428071 5.111495 13 6 0 -0.055680 9.191851 4.174608 14 6 0 -1.349053 8.335759 4.370749 15 6 0 -1.361820 7.112870 3.442862 16 6 0 -1.474881 7.878247 5.800913 17 6 0 -2.192350 7.232024 8.032915 18 6 0 -0.872892 7.015627 7.765424 19 6 0 2.983648 4.723231 11.282519 20 6 0 0.122259 6.433585 8.683382 21 6 0 -0.113976 6.374915 10.060929 22 6 0 0.817831 5.813037 10.915499 23 6 0 2.013634 5.304237 10.400061 24 6 0 2.264828 5.365346 9.026998 25 6 0 1.323994 5.926393 8.180239 26 6 0 0.064276 9.651573 2.725017 27 6 0 1.173750 9.302381 1.959467 28 6 0 1.274964 9.743786 0.651895 29 6 0 0.308086 10.531840 0.054438 30 6 0 -0.803977 10.887749 0.806876 31 6 0 -0.902304 10.445333 2.112535 32 1 0 4.010778 11.832245 6.114270 33 1 0 0.857141 12.599594 3.511691 34 1 0 0.928659 7.988718 5.319975 35 1 0 -2.207870 8.968116 4.136645 36 1 0 -2.742477 7.007099 8.933751 37 1 0 -1.027096 6.786609 10.475318 38 1 0 0.628440 5.773494 11.981766 39 1 0 3.192772 4.971451 8.629095 40 1 0 1.513691 5.968975 7.115011 41 1 0 1.952159 8.688729 2.391533 42 1 0 0.426737 10.856157 -0.972141 43 1 0 -1.595485 11.502514 0.395471 44 1 0 -0.928325 11.083141 4.832852 45 1 0 -0.246548 10.104539 6.141777 46 1 0 -0.475974 6.499786 3.616247 47 1 0 -2.249466 6.504253 3.627347 48 1 0 -1.371540 7.421347 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651222 4.233781 4.797095 0.000000 5 N 5.475605 3.882939 5.598872 2.841889 0.000000 6 N 5.959739 5.185592 6.211701 3.088249 1.352301 7 N 7.659734 5.342782 5.654931 4.489531 2.188467 8 N 2.551626 5.245101 7.422211 2.772582 4.368208 9 N 9.343159 12.665869 13.182607 9.019005 10.136169 10 C 7.239541 5.854300 6.192800 4.061816 2.083729 11 C 6.630875 4.036184 5.244432 3.802641 1.344332 12 C 4.115619 2.998291 5.823543 2.421511 1.448061 13 C 4.044335 2.870775 4.881318 1.406047 2.498449 14 C 2.846418 2.994127 5.875224 2.438096 3.848374 15 C 3.699382 3.806733 5.596518 2.956017 5.055244 16 C 1.735502 4.215462 7.167332 2.941680 4.272221 17 C 1.718857 6.326520 9.535129 4.993435 5.945034 18 C 2.540488 6.335482 8.796192 4.092163 5.346441 19 C 8.188875 11.555007 12.284600 7.989972 9.143593 20 C 3.985441 7.619113 9.500138 4.767175 6.045190 21 C 4.700883 8.698780 10.849490 6.083542 7.030410 22 C 6.073392 9.922642 11.649561 6.968654 7.933023 23 C 6.759393 10.192995 11.238598 6.773084 7.976169 24 C 6.291684 9.294134 9.942404 5.621164 7.121998 25 C 4.977410 7.978129 9.001757 4.486719 6.107202 26 C 5.270906 2.370838 3.620097 2.358621 3.018031 27 C 6.426839 3.619339 2.345802 2.651703 3.659317 28 C 7.588975 4.071502 1.345110 4.034667 4.673414 29 C 7.831939 3.614321 2.348999 4.945559 5.146969 30 C 6.918254 2.344078 3.605030 4.794923 4.710626 31 C 5.604863 1.357647 4.059144 3.681563 3.682012 32 H 8.023412 6.928559 6.845252 4.787921 3.125689 33 H 6.819197 3.438968 5.032967 4.289847 2.133997 34 H 4.132136 4.774886 5.743799 0.976401 3.217454 35 H 2.844803 2.275911 6.218299 3.354302 4.120773 36 H 2.454510 7.238908 10.613588 6.056402 6.873045 37 H 4.424728 8.703133 11.371387 6.582769 7.281414 38 H 6.770795 10.780624 12.695123 7.988282 8.778772 39 H 7.115423 9.737775 9.787240 5.808000 7.447722 40 H 4.918460 7.365568 7.997111 3.640527 5.614185 41 H 6.570814 4.507722 2.585552 2.257608 3.774151 42 H 8.863664 4.503623 2.588883 5.988264 6.114445 43 H 7.352675 2.554187 4.505509 5.761391 5.438080 44 H 4.186799 2.294639 6.135003 3.358376 2.074482 45 H 3.531368 3.821042 6.767486 2.727199 2.041911 46 H 4.197091 4.643894 5.470874 2.616254 5.173629 47 H 3.436915 4.391510 6.571432 3.936281 5.960085 48 H 4.593320 3.476459 4.882469 3.361005 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430671 6.419198 0.000000 9 N 9.138650 11.217004 7.629188 0.000000 10 C 1.317411 1.358429 5.721548 9.899866 0.000000 11 C 2.201082 1.318472 5.658717 11.301876 2.086848 12 C 2.437046 3.602312 3.365562 10.023476 3.474633 13 C 3.303869 4.414914 2.970345 10.007212 4.296101 14 C 4.611631 5.898668 2.477257 10.047361 5.729753 15 C 5.740770 6.933435 3.180367 10.373141 6.783884 16 C 4.716230 6.434484 1.300155 8.886155 5.985927 17 C 6.047321 8.056287 2.302716 7.749960 7.359888 18 C 5.244121 7.367366 1.381575 6.857869 6.545400 19 C 8.212044 10.349583 6.489084 1.157180 9.059042 20 C 5.617451 7.852266 2.467264 5.384278 6.834033 21 C 6.519692 8.768074 3.729684 4.825832 7.691234 22 C 7.235698 9.480762 4.874562 3.504871 8.297530 23 C 7.158515 9.363079 5.087010 2.591483 8.126873 24 C 6.343754 8.507776 4.253807 3.506637 7.315440 25 C 5.520846 7.713425 2.875409 4.828102 6.628034 26 C 4.036646 4.379924 4.430532 11.347598 4.669410 27 C 4.412759 4.486478 5.193970 11.529022 4.795585 28 C 5.497098 5.065821 6.539955 12.845628 5.645957 29 C 6.187014 5.527427 7.208931 13.926436 6.320139 30 C 5.925667 5.437303 6.684400 13.786367 6.224646 31 C 4.917544 4.882552 5.358348 12.561316 5.447610 32 H 2.097935 2.150607 6.340520 9.595721 1.080922 33 H 3.229944 2.145012 6.156723 12.250640 3.146001 34 H 3.225603 5.004217 1.936115 8.158027 4.360065 35 H 5.091035 6.137948 3.317046 10.938855 6.149103 36 H 6.920490 8.950664 3.344905 7.700854 8.217654 37 H 6.888270 9.090933 4.065644 5.629527 8.084750 38 H 8.062908 10.287532 5.831203 3.485584 9.092166 39 H 6.602354 8.652973 4.894027 3.488954 7.453214 40 H 5.116541 7.203826 2.530369 5.641518 6.201745 41 H 4.204305 4.547553 4.946235 10.732415 4.596311 42 H 7.133396 6.252683 8.281699 14.929387 7.144997 43 H 6.718441 6.108087 7.438953 14.691263 6.991581 44 H 3.263193 3.959250 4.078587 10.952981 4.120611 45 H 2.518840 4.181066 2.755396 9.197144 3.744999 46 H 5.634511 6.954931 3.005722 9.655969 6.660069 47 H 6.637029 7.922932 3.472512 10.548021 7.742513 48 H 6.093249 6.951985 4.187392 11.338409 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526769 1.506824 2.481731 17 C 7.235590 4.807747 4.826264 3.916738 4.666108 18 C 6.679409 4.390981 4.277587 3.673322 4.351212 19 C 10.347847 8.952913 8.929081 8.921615 9.276513 20 C 7.381914 5.363307 5.288547 4.937795 5.488803 21 C 8.360726 6.397271 6.525895 6.143978 6.774990 22 C 9.232011 7.472154 7.590720 7.341203 7.891815 23 C 9.231174 7.661795 7.625737 7.539919 7.941502 24 C 8.353601 6.824175 6.600953 6.600313 6.883965 25 C 7.386250 5.631949 5.349000 5.240461 5.573514 26 C 3.311774 2.515201 1.525466 2.537183 2.999010 27 C 3.726369 3.582286 2.535856 3.621212 3.663814 28 C 4.387846 4.717552 3.805883 4.764229 4.654443 29 C 4.697810 5.074806 4.347838 5.118537 5.095033 30 C 4.370286 4.385464 3.844169 4.417121 4.637815 31 C 3.680521 3.103677 2.557369 3.122406 3.617490 32 H 3.130247 4.461069 5.222073 6.632727 7.633723 33 H 1.080404 2.863027 3.589625 4.877045 5.918840 34 H 4.372602 2.656766 1.930886 2.491875 3.088196 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159119 5.768801 5.885700 4.952570 5.662796 37 H 8.603319 6.548636 6.813794 6.306289 7.047973 38 H 10.065428 8.330717 8.550141 8.270626 8.869495 39 H 8.601466 7.280858 6.943103 7.076740 7.226824 40 H 6.842831 5.148939 4.636359 4.618218 4.802263 41 H 4.011859 3.827210 2.732015 3.865215 3.817208 42 H 5.528089 6.121650 5.430623 6.168656 6.058332 43 H 5.016726 5.061874 4.689567 5.088409 5.348847 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735076 4.180676 46 H 6.067409 4.219744 2.781300 2.168487 1.091173 47 H 6.848255 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933470 3.763015 2.452833 2.418638 25 C 4.159883 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764737 10.297676 6.772068 27 C 4.878536 7.245949 6.567125 10.543417 7.385570 28 C 6.128154 8.532917 7.915708 11.880056 8.763043 29 C 6.575903 8.988718 8.556738 12.921624 9.554522 30 C 5.869210 8.216298 7.963634 12.731319 9.095978 31 C 4.530112 6.858606 6.612027 11.486152 7.766587 32 H 6.769398 7.957514 7.055236 8.848948 7.132071 33 H 5.741950 7.651906 7.229657 11.266982 8.081218 34 H 2.453673 4.203966 3.189470 7.101994 3.792258 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183451 5.870703 4.631869 2.673201 3.401299 40 H 3.782028 4.021515 2.685945 4.591381 2.147494 41 H 4.901567 7.150115 6.297531 9.789729 6.929760 42 H 7.639265 10.054104 9.632433 13.940132 10.624545 43 H 6.509121 8.770626 8.658551 13.618184 9.865807 44 H 3.392228 5.164229 5.014750 9.866620 6.127697 45 H 2.565418 3.951442 3.545407 8.112945 4.480142 46 H 2.769609 4.794693 4.199918 8.596328 5.102756 47 H 2.685559 4.465640 4.390916 9.442414 5.585119 48 H 3.436812 5.699334 5.407596 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036408 9.076684 9.033583 7.932788 6.724827 27 C 8.709878 9.618353 9.377323 8.163375 7.079398 28 C 10.090012 11.000060 10.736943 9.502258 8.441022 29 C 10.843801 11.852831 11.716170 10.536998 9.395257 30 C 10.318879 11.426602 11.451800 10.367492 9.138369 31 C 8.964749 10.095009 10.179226 9.145862 7.886333 32 H 7.897605 8.335321 8.060488 7.304322 6.809268 33 H 9.087475 10.043668 10.099967 9.205136 8.157506 34 H 5.115476 6.004645 5.847296 4.733862 3.548321 35 H 6.797516 8.066118 8.394968 7.543244 6.170640 36 H 2.929027 4.246045 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272985 9.067211 8.694543 7.427788 6.444704 42 H 11.920677 12.919056 12.754177 11.554669 10.434256 43 H 11.041205 12.201034 12.310003 11.272537 10.010949 44 H 7.082608 8.235390 8.546617 7.776906 6.547518 45 H 5.411785 6.506790 6.803256 6.090276 4.907019 46 H 6.456048 7.444772 7.324453 6.170508 4.939502 47 H 6.779971 7.937459 8.092200 7.129669 5.816559 48 H 7.837406 8.941974 8.944481 7.836971 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640677 5.631281 6.456305 7.219594 7.227888 33 H 3.152510 3.658040 4.063084 4.065669 3.606349 34 H 3.200945 3.616462 4.999116 5.880345 5.636885 35 H 2.760878 4.035739 4.987512 5.043776 4.091853 36 H 7.308863 8.321406 9.603042 10.028555 9.212129 37 H 8.334643 9.148363 10.513991 11.153663 10.504661 38 H 10.052123 10.639403 12.022778 12.845452 12.372776 39 H 8.157767 8.204715 9.491516 10.619044 10.590736 40 H 5.910531 6.148723 7.488528 8.492638 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912103 4.966476 4.032632 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319627 3.649801 4.730402 5.436791 5.220572 47 H 4.009143 4.725437 5.636443 5.960555 5.409209 48 H 2.672754 3.194919 3.929404 4.240288 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113540 4.160248 0.000000 34 H 4.435658 4.990297 4.953300 0.000000 35 H 2.825543 7.126417 4.792962 3.492464 0.000000 36 H 7.857269 8.765727 8.580908 5.244063 5.209954 37 H 9.128963 8.358072 9.264623 5.643368 6.806760 38 H 11.025924 9.087145 10.880722 7.026864 8.932872 39 H 9.444501 7.352821 9.477951 5.018006 8.082226 40 H 7.134394 6.450958 7.574964 2.764738 5.631654 41 H 3.363251 5.289459 4.212919 3.180148 4.519880 42 H 3.383837 8.000957 4.830070 6.932883 6.050252 43 H 2.132238 8.015208 4.114582 6.555059 4.560106 44 H 2.794209 5.157318 2.689421 3.641584 2.568125 45 H 4.096456 4.594622 3.789562 2.556006 3.026350 46 H 4.243849 7.403120 6.244661 2.663194 3.059891 47 H 4.431886 8.588536 6.842337 3.894754 2.516295 48 H 3.073292 7.889842 5.746794 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226062 8.822789 10.110560 7.366442 5.468141 42 H 11.089899 12.235979 13.916820 11.595881 9.511469 43 H 9.717333 11.142986 13.115249 11.548799 9.243335 44 H 6.059920 7.092768 9.040069 8.291421 6.109532 45 H 4.859930 5.513392 7.323185 6.660651 4.598751 46 H 5.802607 6.887151 8.469306 6.397198 4.059787 47 H 5.352927 6.961940 8.866379 7.548835 5.158650 48 H 6.692605 8.111355 9.929698 8.104581 5.718510 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471067 5.965372 4.506809 0.000000 45 H 4.571998 7.185129 6.065805 1.770809 0.000000 46 H 3.491021 6.391101 6.054254 4.763601 4.407401 47 H 4.894163 6.874331 5.987932 4.915778 4.826603 48 H 3.557142 5.135881 4.550703 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793657927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1617 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2300 2106. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000036 -0.000000225 2 9 0.000000222 0.000000622 0.000000122 3 9 0.000000221 0.000000698 0.000000163 4 8 -0.000000041 0.000000114 -0.000000164 5 7 0.000000538 -0.000000147 0.000000611 6 7 -0.000000020 -0.000000126 0.000000275 7 7 0.000000554 0.000000249 0.000000876 8 7 -0.000000182 -0.000000064 -0.000000231 9 7 -0.000000486 -0.000001314 -0.000000623 10 6 0.000000150 -0.000000540 0.000000299 11 6 0.000000200 -0.000000004 0.000000674 12 6 0.000000026 0.000000061 0.000000457 13 6 0.000000035 0.000000478 -0.000000069 14 6 -0.000000025 0.000000218 0.000000085 15 6 -0.000000015 0.000000509 -0.000000171 16 6 -0.000000076 -0.000000063 -0.000000210 17 6 -0.000000208 -0.000000136 -0.000000176 18 6 -0.000000084 -0.000000280 -0.000000263 19 6 -0.000000423 -0.000001079 -0.000000520 20 6 -0.000000159 -0.000000498 -0.000000428 21 6 -0.000000274 -0.000000686 -0.000000351 22 6 -0.000000210 -0.000000908 -0.000000451 23 6 -0.000000370 -0.000000904 -0.000000560 24 6 -0.000000342 -0.000000731 -0.000000296 25 6 -0.000000343 -0.000000440 -0.000000336 26 6 0.000000290 0.000000401 0.000000267 27 6 0.000000065 0.000000462 0.000000241 28 6 0.000000205 0.000000586 0.000000283 29 6 0.000000284 0.000000911 0.000000253 30 6 0.000000210 0.000000806 0.000000433 31 6 0.000000171 0.000000649 0.000000345 32 1 0.000000252 -0.000000380 0.000000531 33 1 0.000000284 0.000000292 0.000000541 34 1 -0.000000020 -0.000000085 -0.000000068 35 1 0.000000074 0.000000397 0.000000025 36 1 -0.000000219 -0.000000259 -0.000000255 37 1 -0.000000259 -0.000000661 -0.000000285 38 1 -0.000000351 -0.000001035 -0.000000430 39 1 -0.000000390 -0.000000716 -0.000000501 40 1 -0.000000249 -0.000000354 -0.000000395 41 1 0.000000104 0.000000326 0.000000037 42 1 0.000000299 0.000001003 0.000000353 43 1 0.000000354 0.000000941 0.000000385 44 1 0.000000303 0.000000206 0.000000395 45 1 0.000000188 -0.000000004 0.000000246 46 1 -0.000000157 0.000000348 -0.000000340 47 1 -0.000000151 0.000000474 -0.000000363 48 1 -0.000000037 0.000000626 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000085 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= 5.64D-11 DEPred=-9.32D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 3.42D-05 DXMaxT set to 8.57D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00284 0.00333 0.00368 0.00789 Eigenvalues --- 0.00968 0.01135 0.01362 0.01416 0.01643 Eigenvalues --- 0.01812 0.01884 0.02032 0.02116 0.02124 Eigenvalues --- 0.02175 0.02185 0.02213 0.02218 0.02223 Eigenvalues --- 0.02233 0.02239 0.02247 0.02254 0.02264 Eigenvalues --- 0.02275 0.02294 0.02300 0.02304 0.02328 Eigenvalues --- 0.02412 0.02512 0.02540 0.03221 0.04403 Eigenvalues --- 0.04654 0.04830 0.05119 0.05488 0.05524 Eigenvalues --- 0.05605 0.05962 0.06659 0.06769 0.07095 Eigenvalues --- 0.07603 0.08456 0.08612 0.09549 0.12550 Eigenvalues --- 0.15197 0.15514 0.15756 0.15935 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16029 0.16057 0.16120 0.17009 0.17469 Eigenvalues --- 0.18943 0.19332 0.20806 0.21977 0.22040 Eigenvalues --- 0.22427 0.22961 0.23269 0.23345 0.23735 Eigenvalues --- 0.24127 0.24449 0.24698 0.24844 0.24992 Eigenvalues --- 0.25002 0.25239 0.25629 0.25844 0.26448 Eigenvalues --- 0.27630 0.28951 0.29580 0.30176 0.30755 Eigenvalues --- 0.32476 0.33344 0.33736 0.34607 0.34667 Eigenvalues --- 0.34710 0.34848 0.34964 0.35066 0.35496 Eigenvalues --- 0.35536 0.35562 0.35581 0.35600 0.35624 Eigenvalues --- 0.35759 0.35955 0.36068 0.36233 0.36502 Eigenvalues --- 0.38367 0.40320 0.40396 0.42314 0.42699 Eigenvalues --- 0.43312 0.43490 0.45646 0.46097 0.46675 Eigenvalues --- 0.46989 0.47230 0.47275 0.47519 0.47786 Eigenvalues --- 0.48333 0.48599 0.49296 0.51131 0.52296 Eigenvalues --- 0.52596 0.53131 0.54023 0.55756 0.59873 Eigenvalues --- 0.64620 0.66586 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.02124300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90042623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 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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 0.000032 0.000004 NO Predicted change in Energy=-2.701894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927261 6.670276 2 9 0 -1.999769 10.814000 2.821661 3 9 0 2.357986 9.390871 -0.063533 4 8 0 1.085912 8.421932 4.459192 5 7 0 1.126933 11.192005 5.092773 6 7 0 2.131458 10.913676 5.954271 7 7 0 2.718879 12.602336 4.576959 8 7 0 -0.490010 7.382027 6.489537 9 7 0 3.765234 4.253766 11.995116 10 6 0 3.058294 11.782571 5.605604 11 6 0 1.499022 12.197970 4.282332 12 6 0 -0.103070 10.428052 5.111509 13 6 0 -0.055676 9.191840 4.174611 14 6 0 -1.349054 8.335753 4.370751 15 6 0 -1.361826 7.112867 3.442860 16 6 0 -1.474884 7.878238 5.800913 17 6 0 -2.192352 7.232033 8.032921 18 6 0 -0.872897 7.015624 7.765428 19 6 0 2.983640 4.723233 11.282531 20 6 0 0.122253 6.433582 8.683387 21 6 0 -0.113997 6.374886 10.060931 22 6 0 0.817810 5.813011 10.915504 23 6 0 2.013627 5.304237 10.400071 24 6 0 2.264835 5.365370 9.027011 25 6 0 1.324001 5.926415 8.180250 26 6 0 0.064280 9.651571 2.725023 27 6 0 1.173754 9.302379 1.959473 28 6 0 1.274974 9.743791 0.651904 29 6 0 0.308099 10.531853 0.054450 30 6 0 -0.803965 10.887761 0.806887 31 6 0 -0.902296 10.445337 2.112543 32 1 0 4.010819 11.832247 6.114152 33 1 0 0.857063 12.599634 3.511730 34 1 0 0.928657 7.988692 5.319966 35 1 0 -2.207867 8.968115 4.136648 36 1 0 -2.742480 7.007120 8.933759 37 1 0 -1.027128 6.786559 10.475317 38 1 0 0.628407 5.773448 11.981768 39 1 0 3.192788 4.971495 8.629113 40 1 0 1.513709 5.969015 7.115025 41 1 0 1.952161 8.688722 2.391537 42 1 0 0.426754 10.856176 -0.972127 43 1 0 -1.595469 11.502531 0.395484 44 1 0 -0.928322 11.083117 4.832894 45 1 0 -0.246501 10.104511 6.141792 46 1 0 -0.475983 6.499778 3.616243 47 1 0 -2.249476 6.504254 3.627343 48 1 0 -1.371545 7.421348 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651222 4.233783 4.797088 0.000000 5 N 5.475609 3.882924 5.598846 2.841903 0.000000 6 N 5.959774 5.185578 6.211620 3.088239 1.352301 7 N 7.659737 5.342739 5.654902 4.489569 2.188468 8 N 2.551626 5.245105 7.422215 2.772586 4.368225 9 N 9.343159 12.665867 13.182610 9.019009 10.136179 10 C 7.239569 5.854269 6.192719 4.061828 2.083727 11 C 6.630861 4.036146 5.244442 3.802683 1.344332 12 C 4.115611 2.998304 5.823539 2.421510 1.448061 13 C 4.044332 2.870779 4.881316 1.406047 2.498449 14 C 2.846418 2.994131 5.875227 2.438094 3.848377 15 C 3.699387 3.806737 5.596526 2.956011 5.055245 16 C 1.735502 4.215465 7.167335 2.941682 4.272232 17 C 1.718857 6.326516 9.535132 4.993437 5.945040 18 C 2.540488 6.335482 8.796195 4.092167 5.346454 19 C 8.188876 11.555004 12.284603 7.989976 9.143603 20 C 3.985441 7.619112 9.500141 4.767179 6.045203 21 C 4.700881 8.698787 10.849499 6.083556 7.030443 22 C 6.073391 9.922647 11.649570 6.968666 7.933053 23 C 6.759394 10.192994 11.238602 6.773088 7.976180 24 C 6.291686 9.294126 9.942401 5.621157 7.121989 25 C 4.977412 7.978121 9.001753 4.486711 6.107192 26 C 5.270904 2.370839 3.620097 2.358618 3.018014 27 C 6.426838 3.619339 2.345802 2.651697 3.659296 28 C 7.588976 4.071502 1.345110 4.034661 4.673388 29 C 7.831940 3.614321 2.348999 4.945554 5.146939 30 C 6.918254 2.344078 3.605030 4.794921 4.710599 31 C 5.604861 1.357648 4.059144 3.681562 3.681990 32 H 8.023453 6.928527 6.845142 4.787924 3.125688 33 H 6.819159 3.438920 5.033035 4.289900 2.133997 34 H 4.132138 4.774890 5.743792 0.976400 3.217475 35 H 2.844801 2.275915 6.218301 3.354300 4.120771 36 H 2.454509 7.238902 10.613590 6.056404 6.873048 37 H 4.424725 8.703146 11.371403 6.582792 7.281464 38 H 6.770792 10.780632 12.695136 7.988300 8.778812 39 H 7.115426 9.737762 9.787231 5.807985 7.447698 40 H 4.918464 7.365554 7.997100 3.640503 5.614154 41 H 6.570814 4.507722 2.585552 2.257601 3.774137 42 H 8.863665 4.503623 2.588884 5.988260 6.114413 43 H 7.352675 2.554186 4.505509 5.761389 5.438053 44 H 4.186761 2.294663 6.135024 3.358377 2.074480 45 H 3.531381 3.821072 6.767473 2.727185 2.041912 46 H 4.197096 4.643899 5.470883 2.616248 5.173633 47 H 3.436922 4.391513 6.571440 3.936276 5.960087 48 H 4.593324 3.476462 4.882477 3.360997 5.266107 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430705 6.419233 0.000000 9 N 9.138678 11.217064 7.629188 0.000000 10 C 1.317411 1.358429 5.721589 9.899926 0.000000 11 C 2.201082 1.318472 5.658737 11.301907 2.086847 12 C 2.437046 3.602312 3.365554 10.023454 3.474632 13 C 3.303856 4.414921 2.970345 10.007209 4.296096 14 C 4.611636 5.898672 2.477257 10.047362 5.729758 15 C 5.740764 6.933441 3.180370 10.373152 6.783882 16 C 4.716260 6.434502 1.300156 8.886156 5.985955 17 C 6.047364 8.056303 2.302716 7.749961 7.359929 18 C 5.244163 7.367398 1.381576 6.857869 6.545448 19 C 8.212074 10.349641 6.489085 1.157180 9.059102 20 C 5.617492 7.852308 2.467264 5.384278 6.834089 21 C 6.519765 8.768139 3.729688 4.825832 7.691321 22 C 7.235764 9.480830 4.874565 3.504870 8.297617 23 C 7.158549 9.363133 5.087011 2.591483 8.126933 24 C 6.343755 8.507808 4.253804 3.506637 7.315468 25 C 5.520846 7.713450 2.875405 4.828102 6.628057 26 C 4.036604 4.379906 4.430534 11.347597 4.669371 27 C 4.412696 4.486464 5.193972 11.529024 4.795530 28 C 5.497026 5.065787 6.539958 12.845630 5.645883 29 C 6.186947 5.527372 7.208934 13.926437 6.320061 30 C 5.925617 5.437245 6.684403 13.786367 6.224581 31 C 4.917507 4.882510 5.358351 12.561315 5.447563 32 H 2.097935 2.150607 6.340570 9.595802 1.080922 33 H 3.229944 2.145013 6.156732 12.250665 3.146000 34 H 3.225617 5.004265 1.936119 8.158031 4.360098 35 H 5.091042 6.137937 3.317046 10.938854 6.149101 36 H 6.920534 8.950676 3.344906 7.700857 8.217696 37 H 6.888368 9.091010 4.065651 5.629526 8.084857 38 H 8.062991 10.287613 5.831207 3.485584 9.092270 39 H 6.602327 8.652993 4.894022 3.488954 7.453217 40 H 5.116506 7.203830 2.530362 5.641518 6.201736 41 H 4.204242 4.547561 4.946236 10.732418 4.596266 42 H 7.133324 6.252621 8.281703 14.929389 7.144911 43 H 6.718396 6.108019 7.438956 14.691262 6.991515 44 H 3.263197 3.959244 4.078560 10.952942 4.120610 45 H 2.518849 4.181066 2.755384 9.197099 3.745003 46 H 5.634503 6.954951 3.005724 9.655982 6.660073 47 H 6.637031 7.922937 3.472515 10.548035 7.742517 48 H 6.093229 6.951980 4.187394 11.338419 6.996011 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386076 1.551852 0.000000 14 C 4.799591 2.545372 1.563388 0.000000 15 C 5.894696 3.919096 2.561955 1.535120 0.000000 16 C 5.459880 2.976358 2.526769 1.506824 2.481731 17 C 7.235585 4.807733 4.826260 3.916739 4.666115 18 C 6.679421 4.390967 4.277585 3.673323 4.351218 19 C 10.347877 8.952891 8.929077 8.921616 9.276522 20 C 7.381933 5.363290 5.288545 4.937796 5.488810 21 C 8.360761 6.397269 6.525902 6.143982 6.774995 22 C 9.232048 7.472147 7.590724 7.341206 7.891821 23 C 9.231202 7.661773 7.625734 7.539921 7.941511 24 C 8.353614 6.824140 6.600942 6.600313 6.883978 25 C 7.386257 5.631913 5.348986 5.240459 5.573527 26 C 3.311774 2.515202 1.525466 2.537185 2.999014 27 C 3.726382 3.582283 2.535854 3.621214 3.663819 28 C 4.387847 4.717551 3.805882 4.764232 4.654450 29 C 4.697790 5.074808 4.347838 5.118541 5.095041 30 C 4.370253 4.385470 3.844170 4.417124 4.637821 31 C 3.680494 3.103684 2.557370 3.122409 3.617495 32 H 3.130246 4.461068 5.222064 6.632733 7.633718 33 H 1.080404 2.863025 3.589646 4.877043 5.918853 34 H 4.372644 2.656764 1.930885 2.491872 3.088189 35 H 4.918762 2.740793 2.164121 1.091901 2.153851 36 H 8.159107 5.768783 5.885695 4.952570 5.662805 37 H 8.603363 6.548648 6.813809 6.306296 7.047975 38 H 10.065473 8.330718 8.550150 8.270631 8.869499 39 H 8.601470 7.280813 6.943084 7.076737 7.226839 40 H 6.842824 5.148890 4.636336 4.618214 4.802280 41 H 4.011890 3.827204 2.732012 3.865215 3.817212 42 H 5.528066 6.121652 5.430623 6.168660 6.058341 43 H 5.016682 5.061882 4.689568 5.088413 5.348854 44 H 2.727273 1.089852 2.184440 2.817552 4.228830 45 H 3.299547 1.089373 2.176967 2.735090 4.180684 46 H 6.067431 4.219743 2.781300 2.168488 1.091173 47 H 6.848259 4.712325 3.512175 2.172051 1.091955 48 H 5.883354 4.245273 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598129 2.533382 1.473684 4.227101 0.000000 21 C 4.718032 3.027719 2.501161 3.716936 1.398887 22 C 5.973327 4.402724 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541454 4.933473 3.763016 2.452833 2.418638 25 C 4.159881 3.753809 2.486928 3.718359 1.398057 26 C 3.869733 6.254625 5.764737 10.297675 6.772068 27 C 4.878538 7.245949 6.567126 10.543419 7.385572 28 C 6.128156 8.532918 7.915710 11.880058 8.763045 29 C 6.575906 8.988719 8.556740 12.921625 9.554523 30 C 5.869212 8.216296 7.963635 12.731318 9.095979 31 C 4.530114 6.858604 6.612027 11.486150 7.766586 32 H 6.769434 7.957573 7.055299 8.849029 7.132145 33 H 5.741943 7.651878 7.229652 11.267003 8.081223 34 H 2.453675 4.203970 3.189474 7.101997 3.792263 35 H 2.120112 4.265579 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204634 6.597068 2.932290 37 H 4.821026 2.742534 2.723923 4.582048 2.157935 38 H 6.859806 5.067301 4.644829 2.671891 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401298 40 H 3.782025 4.021522 2.685945 4.591381 2.147494 41 H 4.901568 7.150115 6.297532 9.789731 6.929762 42 H 7.639268 10.054105 9.632435 13.940133 10.624547 43 H 6.509125 8.770625 8.658552 13.618183 9.865807 44 H 3.392203 5.164184 5.014712 9.866580 6.127657 45 H 2.565427 3.951435 3.545390 8.112901 4.480112 46 H 2.769610 4.794701 4.199925 8.596341 5.102765 47 H 2.685561 4.465652 4.390925 9.442428 5.585130 48 H 3.436812 5.699340 5.407601 10.257426 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036416 9.076691 9.033582 7.932781 6.724818 27 C 8.709887 9.618361 9.377324 8.163369 7.079391 28 C 10.090022 11.000068 10.736945 9.502253 8.441016 29 C 10.843809 11.852837 11.716171 10.536993 9.395251 30 C 10.318886 11.426607 11.451800 10.367486 9.138362 31 C 8.964756 10.095015 10.179225 9.145854 7.886325 32 H 7.897718 8.335435 8.060569 7.304362 6.809302 33 H 9.087489 10.043687 10.099984 9.205146 8.157509 34 H 5.115491 6.004658 5.847300 4.733854 3.548311 35 H 6.797518 8.066120 8.394967 7.543241 6.170636 36 H 2.929020 4.246041 5.260269 5.270411 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867096 3.402389 2.153469 1.083771 2.146093 40 H 3.390061 3.866814 3.388712 2.141090 1.082824 41 H 8.272995 9.067220 8.694546 7.427783 6.444698 42 H 11.920685 12.919063 12.754178 11.554664 10.434252 43 H 11.041212 12.201039 12.310003 11.272531 10.010942 44 H 7.082580 8.235359 8.546577 7.776857 6.547468 45 H 5.411775 6.506770 6.803216 6.090218 4.906962 46 H 6.456053 7.444780 7.324465 6.170525 4.939519 47 H 6.779975 7.937465 8.092214 7.129690 5.816580 48 H 7.837410 8.941979 8.944490 7.836983 6.554108 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640630 5.631210 6.456210 7.219498 7.227811 33 H 3.152537 3.658099 4.063138 4.065693 3.606341 34 H 3.200943 3.616457 4.999110 5.880341 5.636883 35 H 2.760878 4.035739 4.987514 5.043779 4.091856 36 H 7.308859 8.321405 9.603042 10.028554 9.212126 37 H 8.334657 9.148379 10.514006 11.153677 10.504674 38 H 10.052134 10.639415 12.022790 12.845463 12.372786 39 H 8.157754 8.204703 9.491506 10.619033 10.590724 40 H 5.910514 6.148708 7.488515 8.492627 8.328161 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734539 3.980742 4.912126 4.966503 4.032661 45 H 3.460642 4.489135 5.708228 6.127473 5.420835 46 H 3.319632 3.649808 4.730410 5.436800 5.220579 47 H 4.009146 4.725442 5.636451 5.960562 5.409214 48 H 2.672756 3.194923 3.929412 4.240297 3.855385 31 32 33 34 35 31 C 0.000000 32 H 6.486531 0.000000 33 H 3.113529 4.160247 0.000000 34 H 4.435657 4.990327 4.953344 0.000000 35 H 2.825544 7.126418 4.792937 3.492463 0.000000 36 H 7.857264 8.765790 8.580869 5.244067 5.209951 37 H 9.128977 8.358207 9.264640 5.643391 6.806765 38 H 11.025933 9.087280 10.880745 7.026881 8.932875 39 H 9.444488 7.352830 9.477960 5.017990 8.082221 40 H 7.134379 6.450952 7.574960 2.764710 5.631648 41 H 3.363251 5.289394 4.212992 3.180141 4.519879 42 H 3.383837 8.000849 4.830092 6.932878 6.050255 43 H 2.132238 8.015132 4.114551 6.555059 4.560110 44 H 2.794234 5.157318 2.689404 3.641576 2.568117 45 H 4.096471 4.594627 3.789553 2.555990 3.026377 46 H 4.243854 7.403119 6.244692 2.663184 3.059891 47 H 4.431890 8.588540 6.842339 3.894748 2.516294 48 H 3.073296 7.889817 5.746807 3.763159 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.709053 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743480 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822805 10.110572 7.366430 5.468125 42 H 11.089899 12.235993 13.916831 11.595871 9.511459 43 H 9.717330 11.142999 13.115257 11.548787 9.243323 44 H 6.059869 7.092751 9.040044 8.291366 6.109475 45 H 4.859920 5.513404 7.323175 6.660580 4.598679 46 H 5.802618 6.887154 8.469311 6.397218 4.059810 47 H 5.352942 6.961938 8.866381 7.548860 5.158679 48 H 6.692613 8.111358 9.929702 8.104594 5.718524 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471078 5.965400 4.506838 0.000000 45 H 4.571978 7.185131 6.065824 1.770809 0.000000 46 H 3.491026 6.391110 6.054261 4.763596 4.407398 47 H 4.894166 6.874340 5.987939 4.915769 4.826615 48 H 3.557144 5.135891 4.550710 4.420701 4.742862 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303119 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795737089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000174 0.000000136 -0.000000116 2 9 0.000000474 0.000000476 0.000000449 3 9 0.000000277 0.000000635 0.000000059 4 8 0.000000301 -0.000000293 0.000000219 5 7 0.000000039 0.000000466 -0.000000194 6 7 0.000000322 0.000000199 0.000000762 7 7 0.000000063 -0.000000214 0.000000821 8 7 -0.000000093 -0.000000024 -0.000000108 9 7 -0.000000672 -0.000001153 -0.000000787 10 6 0.000000901 -0.000000438 0.000000688 11 6 0.000000153 -0.000000114 0.000000597 12 6 -0.000000060 -0.000000455 0.000000090 13 6 -0.000000169 0.000000601 -0.000000015 14 6 0.000000034 0.000000150 -0.000000075 15 6 -0.000000061 0.000000601 -0.000000195 16 6 0.000000156 0.000000279 0.000000070 17 6 -0.000000355 -0.000000274 -0.000000377 18 6 -0.000000112 -0.000000124 -0.000000459 19 6 -0.000000037 -0.000001363 -0.000000191 20 6 -0.000000187 -0.000000574 -0.000000129 21 6 -0.000000234 -0.000000585 -0.000000370 22 6 -0.000000367 -0.000000877 -0.000000521 23 6 -0.000000538 -0.000000809 -0.000000500 24 6 -0.000000329 -0.000000691 -0.000000538 25 6 -0.000000312 -0.000000613 -0.000000458 26 6 -0.000000094 0.000000449 0.000000247 27 6 0.000000385 0.000000443 -0.000000047 28 6 -0.000000161 0.000000806 0.000000531 29 6 0.000000415 0.000000780 0.000000133 30 6 0.000000454 0.000000788 0.000000247 31 6 -0.000000032 0.000000708 0.000000540 32 1 0.000000308 -0.000000317 0.000000621 33 1 0.000000472 0.000000210 0.000000682 34 1 0.000000057 -0.000000017 0.000000046 35 1 -0.000000096 0.000000493 -0.000000007 36 1 -0.000000124 -0.000000354 -0.000000359 37 1 -0.000000222 -0.000000643 -0.000000291 38 1 -0.000000338 -0.000001021 -0.000000376 39 1 -0.000000296 -0.000000769 -0.000000529 40 1 -0.000000221 -0.000000346 -0.000000414 41 1 0.000000018 0.000000396 -0.000000016 42 1 0.000000241 0.000000986 0.000000426 43 1 0.000000302 0.000000953 0.000000413 44 1 0.000000178 0.000000310 0.000000121 45 1 0.000000058 -0.000000140 0.000000283 46 1 -0.000000143 0.000000327 -0.000000351 47 1 -0.000000168 0.000000451 -0.000000369 48 1 -0.000000012 0.000000562 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000152 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 1.36D-11 DEPred=-2.70D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00251 0.00286 0.00317 0.00375 0.00789 Eigenvalues --- 0.00967 0.01111 0.01287 0.01413 0.01646 Eigenvalues --- 0.01812 0.01889 0.02030 0.02114 0.02125 Eigenvalues --- 0.02175 0.02185 0.02213 0.02218 0.02223 Eigenvalues --- 0.02236 0.02239 0.02246 0.02257 0.02265 Eigenvalues --- 0.02276 0.02293 0.02299 0.02302 0.02331 Eigenvalues --- 0.02446 0.02506 0.02533 0.03251 0.04366 Eigenvalues --- 0.04648 0.04943 0.05134 0.05473 0.05535 Eigenvalues --- 0.05608 0.05962 0.06654 0.06891 0.07182 Eigenvalues --- 0.07429 0.08446 0.08605 0.09519 0.12631 Eigenvalues --- 0.15161 0.15601 0.15706 0.15915 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16030 0.16060 0.16139 0.17011 0.17439 Eigenvalues --- 0.19032 0.19300 0.20567 0.22026 0.22134 Eigenvalues --- 0.22674 0.22980 0.23205 0.23473 0.23779 Eigenvalues --- 0.24109 0.24428 0.24733 0.24819 0.24995 Eigenvalues --- 0.25002 0.25218 0.25699 0.25828 0.26469 Eigenvalues --- 0.27475 0.28973 0.29586 0.30325 0.31266 Eigenvalues --- 0.32769 0.33642 0.33738 0.34589 0.34693 Eigenvalues --- 0.34722 0.34941 0.35029 0.35369 0.35489 Eigenvalues --- 0.35534 0.35564 0.35580 0.35594 0.35636 Eigenvalues --- 0.35766 0.35976 0.36139 0.36216 0.36858 Eigenvalues --- 0.38713 0.40128 0.40487 0.42245 0.42714 Eigenvalues --- 0.43198 0.43454 0.45965 0.46099 0.46662 Eigenvalues --- 0.46983 0.47256 0.47295 0.47675 0.47964 Eigenvalues --- 0.48504 0.49049 0.49397 0.51531 0.52109 Eigenvalues --- 0.52551 0.53154 0.54038 0.55655 0.59820 Eigenvalues --- 0.64655 0.66584 1.30713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.46891832D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50737854D-03 Quartic linear search produced a step of -0.55479. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 0.00000 -0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.361196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927269 6.670278 2 9 0 -1.999773 10.813991 2.821655 3 9 0 2.357989 9.390872 -0.063533 4 8 0 1.085915 8.421946 4.459199 5 7 0 1.126922 11.192016 5.092778 6 7 0 2.131430 10.913700 5.954301 7 7 0 2.718880 12.602337 4.576973 8 7 0 -0.490007 7.382031 6.489537 9 7 0 3.765233 4.253744 11.995103 10 6 0 3.058275 11.782587 5.605637 11 6 0 1.499028 12.197967 4.282329 12 6 0 -0.103081 10.428063 5.111502 13 6 0 -0.055676 9.191846 4.174611 14 6 0 -1.349050 8.335753 4.370751 15 6 0 -1.361814 7.112864 3.442864 16 6 0 -1.474881 7.878243 5.800914 17 6 0 -2.192348 7.232039 8.032922 18 6 0 -0.872893 7.015628 7.765428 19 6 0 2.983639 4.723216 11.282521 20 6 0 0.122256 6.433582 8.683385 21 6 0 -0.113977 6.374915 10.060932 22 6 0 0.817828 5.813034 10.915503 23 6 0 2.013628 5.304226 10.400063 24 6 0 2.264819 5.365329 9.026999 25 6 0 1.323986 5.926380 8.180241 26 6 0 0.064281 9.651572 2.725022 27 6 0 1.173757 9.302382 1.959474 28 6 0 1.274975 9.743790 0.651904 29 6 0 0.308097 10.531846 0.054446 30 6 0 -0.803968 10.887751 0.806881 31 6 0 -0.902299 10.445332 2.112539 32 1 0 4.010790 11.832271 6.114203 33 1 0 0.857085 12.599619 3.511708 34 1 0 0.928660 7.988706 5.319973 35 1 0 -2.207867 8.968111 4.136644 36 1 0 -2.742474 7.007123 8.933761 37 1 0 -1.027094 6.786616 10.475322 38 1 0 0.628439 5.773495 11.981770 39 1 0 3.192759 4.971427 8.629096 40 1 0 1.513682 5.968959 7.115012 41 1 0 1.952166 8.688730 2.391540 42 1 0 0.426751 10.856165 -0.972133 43 1 0 -1.595475 11.502516 0.395475 44 1 0 -0.928331 11.083125 4.832873 45 1 0 -0.246524 10.104527 6.141785 46 1 0 -0.475970 6.499779 3.616253 47 1 0 -2.249462 6.504248 3.627346 48 1 0 -1.371531 7.421341 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475598 3.882928 5.598856 2.841900 0.000000 6 N 5.959752 5.185582 6.211655 3.088247 1.352301 7 N 7.659727 5.342753 5.654912 4.489556 2.188467 8 N 2.551626 5.245103 7.422213 2.772585 4.368224 9 N 9.343159 12.665871 13.182606 9.019007 10.136192 10 C 7.239549 5.854279 6.192752 4.061826 2.083728 11 C 6.630857 4.036158 5.244436 3.802667 1.344332 12 C 4.115605 2.998297 5.823540 2.421511 1.448061 13 C 4.044330 2.870777 4.881317 1.406047 2.498450 14 C 2.846419 2.994128 5.875226 2.438095 3.848376 15 C 3.699390 3.806736 5.596524 2.956013 5.055245 16 C 1.735502 4.215462 7.167334 2.941681 4.272227 17 C 1.718857 6.326514 9.535130 4.993434 5.945033 18 C 2.540488 6.335481 8.796193 4.092164 5.346451 19 C 8.188875 11.555008 12.284599 7.989974 9.143615 20 C 3.985441 7.619113 9.500138 4.767177 6.045205 21 C 4.700882 8.698779 10.849488 6.083542 7.030423 22 C 6.073392 9.922642 11.649559 6.968654 7.933039 23 C 6.759393 10.192996 11.238598 6.773086 7.976189 24 C 6.291684 9.294136 9.942406 5.621167 7.122021 25 C 4.977409 7.978130 9.001759 4.486722 6.107224 26 C 5.270902 2.370839 3.620097 2.358620 3.018020 27 C 6.426838 3.619339 2.345802 2.651700 3.659304 28 C 7.588974 4.071502 1.345110 4.034664 4.673397 29 C 7.831938 3.614321 2.348999 4.945557 5.146950 30 C 6.918251 2.344078 3.605030 4.794922 4.710608 31 C 5.604858 1.357647 4.059144 3.681562 3.681997 32 H 8.023429 6.928538 6.845188 4.787927 3.125689 33 H 6.819165 3.438935 5.033003 4.289879 2.133997 34 H 4.132135 4.774888 5.743795 0.976401 3.217472 35 H 2.844801 2.275912 6.218299 3.354301 4.120772 36 H 2.454510 7.238901 10.613589 6.056401 6.873041 37 H 4.424728 8.703131 11.371385 6.582769 7.281423 38 H 6.770795 10.780622 12.695120 7.988282 8.778785 39 H 7.115423 9.737778 9.787243 5.808004 7.447748 40 H 4.918459 7.365570 7.997115 3.640532 5.614209 41 H 6.570814 4.507722 2.585551 2.257605 3.774143 42 H 8.863663 4.503623 2.588884 5.988262 6.114424 43 H 7.352671 2.554187 4.505509 5.761390 5.438061 44 H 4.186765 2.294651 6.135015 3.358377 2.074481 45 H 3.531366 3.821059 6.767478 2.727191 2.041911 46 H 4.197098 4.643899 5.470883 2.616251 5.173633 47 H 3.436929 4.391511 6.571438 3.936278 5.960087 48 H 4.593328 3.476463 4.882473 3.360998 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430699 6.419225 0.000000 9 N 9.138688 11.217063 7.629187 0.000000 10 C 1.317411 1.358429 5.721580 9.899926 0.000000 11 C 2.201082 1.318472 5.658733 11.301913 2.086848 12 C 2.437046 3.602312 3.365561 10.023473 3.474633 13 C 3.303863 4.414918 2.970346 10.007212 4.296099 14 C 4.611636 5.898671 2.477256 10.047360 5.729758 15 C 5.740769 6.933439 3.180364 10.373137 6.783884 16 C 4.716249 6.434495 1.300155 8.886155 5.985945 17 C 6.047343 8.056292 2.302716 7.749960 7.359908 18 C 5.244150 7.367387 1.381575 6.857869 6.545432 19 C 8.212082 10.349639 6.489084 1.157180 9.059101 20 C 5.617485 7.852300 2.467263 5.384278 6.834076 21 C 6.519727 8.768105 3.729684 4.825832 7.691278 22 C 7.235735 9.480801 4.874562 3.504871 8.297580 23 C 7.158553 9.363129 5.087010 2.591483 8.126929 24 C 6.343791 8.507831 4.253806 3.506637 7.315496 25 C 5.520882 7.713473 2.875408 4.828102 6.628084 26 C 4.036622 4.379912 4.430533 11.347598 4.669387 27 C 4.412724 4.486469 5.193971 11.529022 4.795553 28 C 5.497056 5.065798 6.539956 12.845628 5.645912 29 C 6.186974 5.527391 7.208932 13.926436 6.320091 30 C 5.925636 5.437265 6.684401 13.786368 6.224605 31 C 4.917521 4.882524 5.358350 12.561317 5.447580 32 H 2.097935 2.150607 6.340558 9.595798 1.080922 33 H 3.229944 2.145013 6.156732 12.250671 3.146001 34 H 3.225619 5.004251 1.936117 8.158029 4.360091 35 H 5.091041 6.137941 3.317047 10.938855 6.149103 36 H 6.920511 8.950665 3.344906 7.700855 8.217673 37 H 6.888304 9.090955 4.065645 5.629527 8.084789 38 H 8.062945 10.287568 5.831203 3.485584 9.092215 39 H 6.602390 8.653037 4.894025 3.488954 7.453274 40 H 5.116574 7.203877 2.530367 5.641518 6.201794 41 H 4.204271 4.547558 4.946236 10.732415 4.596286 42 H 7.133353 6.252642 8.281701 14.929388 7.144944 43 H 6.718413 6.108043 7.438955 14.691264 6.991539 44 H 3.263195 3.959247 4.078574 10.952969 4.120611 45 H 2.518844 4.181066 2.755395 9.197129 3.745002 46 H 5.634510 6.954945 3.005716 9.655962 6.660075 47 H 6.637033 7.922935 3.472510 10.548018 7.742517 48 H 6.093238 6.951981 4.187389 11.338403 6.996019 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894692 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976357 2.526768 1.506824 2.481731 17 C 7.235582 4.807733 4.826259 3.916738 4.666114 18 C 6.679418 4.390973 4.277585 3.673321 4.351213 19 C 10.347882 8.952910 8.929081 8.921614 9.276508 20 C 7.381932 5.363301 5.288546 4.937794 5.488801 21 C 8.360740 6.397263 6.525893 6.143977 6.774990 22 C 9.232030 7.472147 7.590718 7.341202 7.891813 23 C 9.231205 7.661790 7.625737 7.539918 7.941498 24 C 8.353638 6.824173 6.600954 6.600312 6.883960 25 C 7.386281 5.631946 5.349000 5.240460 5.573509 26 C 3.311772 2.515201 1.525465 2.537184 2.999013 27 C 3.726375 3.582284 2.535855 3.621213 3.663818 28 C 4.387843 4.717551 3.805882 4.764231 4.654449 29 C 4.697794 5.074806 4.347837 5.118539 5.095039 30 C 4.370262 4.385467 3.844169 4.417122 4.637819 31 C 3.680501 3.103680 2.557369 3.122407 3.617494 32 H 3.130246 4.461069 5.222069 6.632733 7.633723 33 H 1.080404 2.863026 3.589637 4.877042 5.918846 34 H 4.372631 2.656767 1.930886 2.491873 3.088189 35 H 4.918767 2.740791 2.164122 1.091901 2.153851 36 H 8.159106 5.768785 5.885695 4.952570 5.662803 37 H 8.603324 6.548626 6.813791 6.306289 7.047974 38 H 10.065444 8.330708 8.550139 8.270626 8.869494 39 H 8.601510 7.280858 6.943105 7.076738 7.226817 40 H 6.842868 5.148940 4.636361 4.618216 4.802257 41 H 4.011877 3.827207 2.732014 3.865216 3.817211 42 H 5.528072 6.121651 5.430623 6.168658 6.058339 43 H 5.016695 5.061877 4.689567 5.088411 5.348852 44 H 2.727277 1.089852 2.184438 2.817555 4.228830 45 H 3.299549 1.089373 2.176967 2.735085 4.180681 46 H 6.067423 4.219743 2.781301 2.168488 1.091173 47 H 6.848256 4.712324 3.512176 2.172051 1.091955 48 H 5.883352 4.245272 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452833 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297676 6.772068 27 C 4.878537 7.245948 6.567125 10.543417 7.385570 28 C 6.128155 8.532916 7.915708 11.880056 8.763043 29 C 6.575904 8.988717 8.556738 12.921624 9.554522 30 C 5.869210 8.216295 7.963633 12.731319 9.095978 31 C 4.530111 6.858602 6.612026 11.486153 7.766586 32 H 6.769421 7.957546 7.055278 8.849023 7.132127 33 H 5.741944 7.651885 7.229655 11.267010 8.081227 34 H 2.453674 4.203966 3.189471 7.101996 3.792260 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742542 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183449 5.870704 4.631869 2.673201 3.401298 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901568 7.150115 6.297531 9.789729 6.929760 42 H 7.639266 10.054103 9.632433 13.940132 10.624546 43 H 6.509122 8.770623 8.658550 13.618185 9.865806 44 H 3.392210 5.164196 5.014727 9.866606 6.127677 45 H 2.565422 3.951433 3.545399 8.112930 4.480130 46 H 2.769609 4.794698 4.199917 8.596321 5.102752 47 H 2.685561 4.465651 4.390919 9.442411 5.585120 48 H 3.436812 5.699339 5.407596 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076683 9.033583 7.932790 6.724828 27 C 8.709877 9.618352 9.377323 8.163377 7.079400 28 C 10.090011 11.000058 10.736943 9.502259 8.441023 29 C 10.843799 11.852829 11.716170 10.537000 9.395259 30 C 10.318877 11.426600 11.451800 10.367494 9.138371 31 C 8.964748 10.095008 10.179226 9.145864 7.886335 32 H 7.897665 8.335388 8.060560 7.304391 6.809329 33 H 9.087477 10.043677 10.099990 9.205167 8.157531 34 H 5.115477 6.004646 5.847298 4.733864 3.548323 35 H 6.797516 8.066118 8.394968 7.543244 6.170639 36 H 2.929027 4.246046 5.260267 5.270405 4.274564 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272984 9.067209 8.694543 7.427790 6.444706 42 H 11.920676 12.919055 12.754177 11.554670 10.434258 43 H 11.041204 12.201033 12.310004 11.272539 10.010950 44 H 7.082585 8.235369 8.546602 7.776894 6.547505 45 H 5.411773 6.506776 6.803242 6.090262 4.907006 46 H 6.456045 7.444769 7.324447 6.170500 4.939495 47 H 6.779974 7.937460 8.092198 7.129665 5.816555 48 H 7.837405 8.941971 8.944476 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640650 5.631240 6.456249 7.219536 7.227840 33 H 3.152523 3.658071 4.063111 4.065678 3.606338 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760878 4.035739 4.987512 5.043777 4.091854 36 H 7.308859 8.321404 9.603041 10.028553 9.212125 37 H 8.334640 9.148361 10.513989 11.153661 10.504658 38 H 10.052121 10.639401 12.022775 12.845450 12.372774 39 H 8.157770 8.204718 9.491519 10.619046 10.590739 40 H 5.910534 6.148727 7.488531 8.492642 8.328177 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734531 3.980734 4.912115 4.966491 4.032648 45 H 3.460641 4.489139 5.708230 6.127472 5.420829 46 H 3.319632 3.649809 4.730410 5.436800 5.220579 47 H 4.009145 4.725440 5.636448 5.960560 5.409212 48 H 2.672755 3.194921 3.929409 4.240294 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486552 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990322 4.953329 0.000000 35 H 2.825543 7.126419 4.792945 3.492464 0.000000 36 H 7.857264 8.765759 8.580879 5.244063 5.209953 37 H 9.128961 8.358126 9.264614 5.643370 6.806761 38 H 11.025922 9.087211 10.880727 7.026865 8.932872 39 H 9.444503 7.352893 9.477993 5.018008 8.082225 40 H 7.134397 6.451015 7.574997 2.764741 5.631653 41 H 3.363251 5.289424 4.212960 3.180145 4.519880 42 H 3.383837 8.000892 4.830077 6.932880 6.050253 43 H 2.132238 8.015160 4.114558 6.555059 4.560107 44 H 2.794222 5.157319 2.689412 3.641581 2.568119 45 H 4.096464 4.594625 3.789557 2.555999 3.026368 46 H 4.243854 7.403124 6.244679 2.663185 3.059891 47 H 4.431888 8.588541 6.842336 3.894748 2.516294 48 H 3.073296 7.889829 5.746799 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282028 4.950820 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471198 0.000000 41 H 8.226062 8.822787 10.110557 7.366445 5.468145 42 H 11.089898 12.235977 13.916818 11.595884 9.511473 43 H 9.717329 11.142984 13.115247 11.548801 9.243338 44 H 6.059883 7.092741 9.040046 8.291414 6.109524 45 H 4.859918 5.513381 7.323170 6.660638 4.598741 46 H 5.802614 6.887151 8.469303 6.397189 4.059778 47 H 5.352941 6.961946 8.866381 7.548828 5.158643 48 H 6.692612 8.111356 9.929696 8.104572 5.718502 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965387 4.506825 0.000000 45 H 4.571986 7.185130 6.065816 1.770810 0.000000 46 H 3.491027 6.391110 6.054261 4.763597 4.407399 47 H 4.894166 6.874337 5.987936 4.915771 4.826611 48 H 3.557142 5.135888 4.550709 4.420699 4.742859 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303116 0.0724358 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793833895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000133 0.000000060 -0.000000157 2 9 0.000000230 0.000000602 0.000000355 3 9 0.000000141 0.000000689 0.000000187 4 8 0.000000076 0.000000060 0.000000013 5 7 0.000000300 0.000000070 0.000000347 6 7 0.000000175 -0.000000234 0.000000447 7 7 0.000000198 -0.000000122 0.000000651 8 7 -0.000000119 -0.000000032 -0.000000126 9 7 -0.000000568 -0.000001218 -0.000000677 10 6 0.000000335 -0.000000209 0.000000638 11 6 0.000000360 0.000000092 0.000000544 12 6 0.000000090 0.000000046 0.000000299 13 6 0.000000018 0.000000217 0.000000079 14 6 0.000000022 0.000000334 -0.000000065 15 6 -0.000000083 0.000000465 -0.000000246 16 6 0.000000052 0.000000094 -0.000000067 17 6 -0.000000162 -0.000000272 -0.000000251 18 6 -0.000000148 -0.000000222 -0.000000340 19 6 -0.000000129 -0.000001303 -0.000000283 20 6 -0.000000215 -0.000000514 -0.000000303 21 6 -0.000000262 -0.000000653 -0.000000364 22 6 -0.000000540 -0.000000832 -0.000000390 23 6 -0.000000394 -0.000000866 -0.000000569 24 6 -0.000000267 -0.000000674 -0.000000573 25 6 -0.000000372 -0.000000479 -0.000000417 26 6 0.000000095 0.000000445 0.000000208 27 6 0.000000149 0.000000457 0.000000136 28 6 0.000000192 0.000000698 0.000000145 29 6 0.000000280 0.000000814 0.000000320 30 6 0.000000290 0.000000815 0.000000364 31 6 0.000000227 0.000000662 0.000000211 32 1 0.000000282 -0.000000405 0.000000596 33 1 0.000000411 0.000000230 0.000000661 34 1 -0.000000040 0.000000005 -0.000000053 35 1 0.000000045 0.000000422 0.000000031 36 1 -0.000000187 -0.000000296 -0.000000312 37 1 -0.000000234 -0.000000707 -0.000000300 38 1 -0.000000347 -0.000001077 -0.000000381 39 1 -0.000000296 -0.000000706 -0.000000494 40 1 -0.000000208 -0.000000325 -0.000000358 41 1 0.000000069 0.000000336 0.000000050 42 1 0.000000299 0.000000988 0.000000375 43 1 0.000000349 0.000000944 0.000000426 44 1 0.000000234 0.000000248 0.000000319 45 1 0.000000087 -0.000000104 0.000000226 46 1 -0.000000131 0.000000352 -0.000000329 47 1 -0.000000140 0.000000492 -0.000000359 48 1 -0.000000033 0.000000614 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 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 0.000000311 RMS 0.000000062 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= -3.64D-11 DEPred=-4.36D-11 R= 8.34D-01 Trust test= 8.34D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00159 0.00273 0.00323 0.00387 0.00790 Eigenvalues --- 0.00970 0.01121 0.01287 0.01446 0.01644 Eigenvalues --- 0.01812 0.01886 0.02010 0.02115 0.02125 Eigenvalues --- 0.02175 0.02185 0.02213 0.02221 0.02224 Eigenvalues --- 0.02235 0.02238 0.02247 0.02257 0.02265 Eigenvalues --- 0.02277 0.02296 0.02298 0.02302 0.02332 Eigenvalues --- 0.02430 0.02503 0.02532 0.03244 0.04381 Eigenvalues --- 0.04683 0.04960 0.05130 0.05451 0.05535 Eigenvalues --- 0.05608 0.05961 0.06659 0.06889 0.07241 Eigenvalues --- 0.07836 0.08452 0.08628 0.09546 0.12672 Eigenvalues --- 0.15205 0.15626 0.15730 0.15927 0.15993 Eigenvalues --- 0.15999 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16030 0.16039 0.16156 0.17038 0.17478 Eigenvalues --- 0.18995 0.19380 0.20621 0.22031 0.22160 Eigenvalues --- 0.22663 0.22967 0.23261 0.23468 0.23793 Eigenvalues --- 0.24135 0.24438 0.24755 0.24843 0.24996 Eigenvalues --- 0.25003 0.25238 0.25750 0.25832 0.26440 Eigenvalues --- 0.27774 0.28980 0.29577 0.30384 0.30870 Eigenvalues --- 0.32749 0.33717 0.33932 0.34583 0.34695 Eigenvalues --- 0.34725 0.34934 0.35012 0.35236 0.35487 Eigenvalues --- 0.35533 0.35566 0.35587 0.35598 0.35631 Eigenvalues --- 0.35774 0.35975 0.36110 0.36235 0.36753 Eigenvalues --- 0.38923 0.40123 0.40618 0.42296 0.42728 Eigenvalues --- 0.43327 0.43534 0.45978 0.46099 0.46674 Eigenvalues --- 0.46966 0.47075 0.47302 0.47729 0.47967 Eigenvalues --- 0.48495 0.48890 0.49456 0.51745 0.52015 Eigenvalues --- 0.52561 0.53113 0.53997 0.55637 0.59902 Eigenvalues --- 0.64838 0.66889 1.30767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.62815307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53793 0.46207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 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0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 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2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 -0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 -0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 -0.00000 -0.00001 -0.00001 1.25200 D6 -0.85722 -0.00000 -0.00000 -0.00001 -0.00001 -0.85723 D7 -2.95498 0.00000 -0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 -0.00000 -0.00000 0.00000 0.00000 -0.00238 D11 -3.13594 -0.00000 -0.00000 -0.00000 -0.00000 -3.13594 D12 -3.11393 -0.00000 -0.00000 0.00000 0.00000 -3.11393 D13 0.03569 -0.00000 -0.00000 0.00000 0.00000 0.03569 D14 -1.56986 -0.00000 0.00001 -0.00002 -0.00001 -1.56987 D15 2.57077 -0.00000 0.00001 -0.00002 -0.00001 2.57075 D16 0.53020 -0.00000 0.00001 -0.00002 -0.00001 0.53019 D17 1.53870 -0.00000 0.00001 -0.00002 -0.00001 1.53868 D18 -0.60386 -0.00000 0.00001 -0.00002 -0.00002 -0.60387 D19 -2.64443 -0.00000 0.00001 -0.00002 -0.00002 -2.64444 D20 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D21 3.13437 0.00000 0.00000 -0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 -0.00000 -0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 -0.00000 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-0.03136 D79 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 0.00000 0.00000 -0.00000 0.00000 3.11256 D81 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D82 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 -0.00000 0.00000 0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 -0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.233429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927231 6.670265 2 9 0 -1.999774 10.814004 2.821658 3 9 0 2.357969 9.390855 -0.063545 4 8 0 1.085908 8.421946 4.459195 5 7 0 1.126935 11.192003 5.092788 6 7 0 2.131422 10.913682 5.954334 7 7 0 2.718927 12.602290 4.576995 8 7 0 -0.490007 7.382045 6.489538 9 7 0 3.765251 4.253790 11.995109 10 6 0 3.058288 11.782550 5.605677 11 6 0 1.499074 12.197937 4.282333 12 6 0 -0.103079 10.428069 5.111498 13 6 0 -0.055681 9.191850 4.174608 14 6 0 -1.349058 8.335763 4.370751 15 6 0 -1.361834 7.112878 3.442859 16 6 0 -1.474885 7.878245 5.800913 17 6 0 -2.192357 7.232003 8.032909 18 6 0 -0.872896 7.015622 7.765423 19 6 0 2.983654 4.723252 11.282525 20 6 0 0.122258 6.433586 8.683381 21 6 0 -0.113989 6.374895 10.060926 22 6 0 0.817821 5.813024 10.915498 23 6 0 2.013638 5.304251 10.400064 24 6 0 2.264842 5.365380 9.027004 25 6 0 1.324005 5.926420 8.180243 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173745 9.302376 1.959466 28 6 0 1.274960 9.743781 0.651895 29 6 0 0.308084 10.531842 0.054440 30 6 0 -0.803976 10.887755 0.806879 31 6 0 -0.902304 10.445338 2.112538 32 1 0 4.010793 11.832225 6.114262 33 1 0 0.857152 12.599589 3.511693 34 1 0 0.928657 7.988715 5.319974 35 1 0 -2.207872 8.968126 4.136652 36 1 0 -2.742486 7.007068 8.933740 37 1 0 -1.027120 6.786568 10.475312 38 1 0 0.628421 5.773465 11.981763 39 1 0 3.192796 4.971506 8.629105 40 1 0 1.513711 5.969018 7.115017 41 1 0 1.952152 8.688720 2.391530 42 1 0 0.426736 10.856159 -0.972139 43 1 0 -1.595481 11.502524 0.395476 44 1 0 -0.928316 11.083143 4.832858 45 1 0 -0.246540 10.104535 6.141779 46 1 0 -0.475990 6.499789 3.616238 47 1 0 -2.249483 6.504264 3.627346 48 1 0 -1.371559 7.421360 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909027 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651225 4.233781 4.797093 0.000000 5 N 5.475626 3.882940 5.598870 2.841890 0.000000 6 N 5.959760 5.185593 6.211698 3.088250 1.352301 7 N 7.659755 5.342781 5.654929 4.489532 2.188467 8 N 2.551626 5.245101 7.422209 2.772580 4.368202 9 N 9.343159 12.665864 13.182603 9.019002 10.136150 10 C 7.239563 5.854301 6.192797 4.061818 2.083729 11 C 6.630896 4.036183 5.244432 3.802643 1.344332 12 C 4.115638 2.998293 5.823542 2.421512 1.448061 13 C 4.044342 2.870776 4.881317 1.406047 2.498449 14 C 2.846417 2.994127 5.875224 2.438096 3.848374 15 C 3.699370 3.806729 5.596516 2.956018 5.055245 16 C 1.735502 4.215466 7.167331 2.941680 4.272225 17 C 1.718857 6.326528 9.535129 4.993438 5.945049 18 C 2.540488 6.335485 8.796190 4.092164 5.346444 19 C 8.188875 11.555002 12.284596 7.989969 9.143576 20 C 3.985441 7.619113 9.500135 4.767174 6.045186 21 C 4.700882 8.698786 10.849493 6.083548 7.030421 22 C 6.073392 9.922645 11.649563 6.968658 7.933027 23 C 6.759394 10.192992 11.238595 6.773081 7.976154 24 C 6.291685 9.294126 9.942394 5.621153 7.121968 25 C 4.977410 7.978121 9.001747 4.486707 6.107174 26 C 5.270911 2.370839 3.620097 2.358620 3.018031 27 C 6.426841 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673413 29 C 7.831943 3.614321 2.348999 4.945557 5.146968 30 C 6.918261 2.344078 3.605030 4.794923 4.710626 31 C 5.604871 1.357648 4.059144 3.681562 3.682012 32 H 8.023434 6.928559 6.845248 4.787922 3.125689 33 H 6.819216 3.438967 5.032967 4.289848 2.133997 34 H 4.132140 4.774887 5.743798 0.976401 3.217449 35 H 2.844804 2.275913 6.218301 3.354302 4.120772 36 H 2.454510 7.238918 10.613587 6.056405 6.873065 37 H 4.424727 8.703144 11.371396 6.582782 7.281440 38 H 6.770794 10.780629 12.695129 7.988290 8.778784 39 H 7.115424 9.737762 9.787224 5.807982 7.447678 40 H 4.918461 7.365555 7.997094 3.640504 5.614141 41 H 6.570814 4.507722 2.585552 2.257606 3.774149 42 H 8.863667 4.503623 2.588884 5.988263 6.114443 43 H 7.352683 2.554187 4.505509 5.761391 5.438080 44 H 4.186821 2.294642 6.135003 3.358377 2.074481 45 H 3.531391 3.821044 6.767485 2.727199 2.041911 46 H 4.197079 4.643890 5.470867 2.616255 5.173629 47 H 3.436894 4.391508 6.571430 3.936281 5.960085 48 H 4.593308 3.476453 4.882469 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430665 6.419193 0.000000 9 N 9.138628 11.216981 7.629188 0.000000 10 C 1.317411 1.358428 5.721543 9.899841 0.000000 11 C 2.201082 1.318472 5.658711 11.301856 2.086849 12 C 2.437046 3.602312 3.365556 10.023463 3.474634 13 C 3.303870 4.414914 2.970342 10.007207 4.296102 14 C 4.611631 5.898668 2.477258 10.047363 5.729754 15 C 5.740772 6.933435 3.180376 10.373156 6.783885 16 C 4.716235 6.434488 1.300155 8.886156 5.985931 17 C 6.047339 8.056304 2.302716 7.749960 7.359905 18 C 5.244125 7.367369 1.381575 6.857869 6.545404 19 C 8.212024 10.349563 6.489085 1.157180 9.059020 20 C 5.617446 7.852261 2.467263 5.384278 6.834029 21 C 6.519705 8.768087 3.729685 4.825832 7.691249 22 C 7.235704 9.480768 4.874563 3.504871 8.297537 23 C 7.158499 9.363062 5.087010 2.591483 8.126856 24 C 6.343718 8.507740 4.253806 3.506637 7.315401 25 C 5.520813 7.713394 2.875407 4.828102 6.628000 26 C 4.036645 4.379924 4.430530 11.347593 4.669409 27 C 4.412757 4.486477 5.193967 11.529018 4.795584 28 C 5.497095 5.065819 6.539953 12.845624 5.645954 29 C 6.187012 5.527424 7.208929 13.926432 6.320137 30 C 5.925666 5.437301 6.684399 13.786363 6.224645 31 C 4.917544 4.882551 5.358347 12.561311 5.447610 32 H 2.097936 2.150607 6.340515 9.595693 1.080922 33 H 3.229944 2.145013 6.156717 12.250622 3.146001 34 H 3.225599 5.004214 1.936114 8.158024 4.360061 35 H 5.091035 6.137947 3.317045 10.938853 6.149103 36 H 6.920512 8.950686 3.344906 7.700855 8.217677 37 H 6.888302 9.090964 4.065646 5.629526 8.084784 38 H 8.062924 10.287549 5.831204 3.485584 9.092185 39 H 6.602301 8.652919 4.894025 3.488955 7.453155 40 H 5.116489 7.203777 2.530367 5.641518 6.201692 41 H 4.204303 4.547553 4.946232 10.732411 4.596310 42 H 7.133393 6.252680 8.281698 14.929383 7.144994 43 H 6.718441 6.108085 7.438953 14.691259 6.991579 44 H 3.263192 3.959249 4.078582 10.952967 4.120611 45 H 2.518841 4.181067 2.755388 9.197128 3.745000 46 H 5.634514 6.954931 3.005733 9.655989 6.660071 47 H 6.637030 7.922932 3.472521 10.548038 7.742514 48 H 6.093250 6.951985 4.187400 11.338425 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545370 1.563387 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459877 2.976365 2.526770 1.506824 2.481730 17 C 7.235605 4.807760 4.826268 3.916738 4.666102 18 C 6.679412 4.390983 4.277588 3.673323 4.351215 19 C 10.347829 8.952901 8.929076 8.921617 9.276526 20 C 7.381910 5.363303 5.288546 4.937796 5.488810 21 C 8.360737 6.397279 6.525900 6.143980 6.774994 22 C 9.232015 7.472156 7.590722 7.341205 7.891822 23 C 9.231160 7.661784 7.625733 7.539921 7.941514 24 C 8.353570 6.824153 6.600943 6.600314 6.883982 25 C 7.386222 5.631928 5.348988 5.240461 5.573529 26 C 3.311774 2.515201 1.525466 2.537183 2.999008 27 C 3.726368 3.582285 2.535855 3.621211 3.663812 28 C 4.387845 4.717552 3.805883 4.764229 4.654441 29 C 4.697809 5.074806 4.347837 5.118537 5.095029 30 C 4.370285 4.385465 3.844169 4.417121 4.637811 31 C 3.680520 3.103678 2.557369 3.122406 3.617487 32 H 3.130247 4.461069 5.222074 6.632728 7.633725 33 H 1.080404 2.863027 3.589626 4.877044 5.918838 34 H 4.372599 2.656763 1.930885 2.491877 3.088204 35 H 4.918775 2.740786 2.164121 1.091901 2.153851 36 H 8.159139 5.768817 5.885706 4.952569 5.662788 37 H 8.603346 6.548655 6.813805 6.306292 7.047972 38 H 10.065441 8.330725 8.550147 8.270629 8.869500 39 H 8.601420 7.280826 6.943086 7.076739 7.226844 40 H 6.842788 5.148907 4.636340 4.618217 4.802284 41 H 4.011860 3.827210 2.732014 3.865214 3.817208 42 H 5.528088 6.121650 5.430623 6.168656 6.058329 43 H 5.016724 5.061875 4.689567 5.088410 5.348844 44 H 2.727282 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176966 2.735076 4.180677 46 H 6.067408 4.219744 2.781299 2.168487 1.091173 47 H 6.848255 4.712324 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027722 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254630 5.764738 10.297672 6.772067 27 C 4.878535 7.245950 6.567124 10.543414 7.385568 28 C 6.128153 8.532918 7.915707 11.880052 8.763041 29 C 6.575904 8.988721 8.556738 12.921620 9.554520 30 C 5.869211 8.216302 7.963635 12.731315 9.095978 31 C 4.530113 6.858611 6.612029 11.486148 7.766586 32 H 6.769403 7.957532 7.055240 8.848923 7.132067 33 H 5.741953 7.651920 7.229659 11.266966 8.081214 34 H 2.453675 4.203969 3.189470 7.101990 3.792257 35 H 2.120112 4.265581 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859803 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401298 40 H 3.782027 4.021517 2.685945 4.591381 2.147494 41 H 4.901565 7.150114 6.297529 9.789725 6.929757 42 H 7.639265 10.054106 9.632433 13.940128 10.624544 43 H 6.509124 8.770632 8.658553 13.618180 9.865806 44 H 3.392233 5.164243 5.014752 9.866607 6.127693 45 H 2.565422 3.951458 3.545409 8.112930 4.480136 46 H 2.769609 4.794688 4.199923 8.596347 5.102767 47 H 2.685558 4.465630 4.390918 9.442430 5.585127 48 H 3.436811 5.699329 5.407599 10.257431 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036413 9.076687 9.033579 7.932778 6.724817 27 C 8.709883 9.618356 9.377319 8.163365 7.079387 28 C 10.090017 11.000063 10.736940 9.502248 8.441012 29 C 10.843805 11.852833 11.716166 10.536989 9.395248 30 C 10.318884 11.426604 11.451797 10.367483 9.138361 31 C 8.964754 10.095012 10.179223 9.145853 7.886325 32 H 7.897622 8.335329 8.060469 7.304279 6.809232 33 H 9.087485 10.043672 10.099954 9.205109 8.157481 34 H 5.115481 6.004648 5.847293 4.733851 3.548309 35 H 6.797515 8.066117 8.394966 7.543242 6.170637 36 H 2.929025 4.246044 5.260267 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272989 9.067213 8.694540 7.427777 6.444693 42 H 11.920681 12.919059 12.754174 11.554659 10.434248 43 H 11.041210 12.201037 12.310000 11.272529 10.010941 44 H 7.082614 8.235391 8.546606 7.776885 6.547498 45 H 5.411793 6.506791 6.803243 6.090251 4.906994 46 H 6.456055 7.444783 7.324470 6.170530 4.939522 47 H 6.779972 7.937464 8.092215 7.129691 5.816579 48 H 7.837410 8.941981 8.944494 7.836988 6.554111 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640677 5.631280 6.456302 7.219591 7.227886 33 H 3.152510 3.658040 4.063084 4.065668 3.606348 34 H 3.200945 3.616461 4.999115 5.880345 5.636885 35 H 2.760880 4.035740 4.987514 5.043778 4.091856 36 H 7.308867 8.321407 9.603043 10.028558 9.212134 37 H 8.334653 9.148373 10.514001 11.153673 10.504671 38 H 10.052129 10.639409 12.022784 12.845458 12.372782 39 H 8.157752 8.204699 9.491501 10.619029 10.590722 40 H 5.910514 6.148704 7.488511 8.492623 8.328160 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912104 4.966477 4.032634 45 H 3.460640 4.489144 5.708234 6.127470 5.420823 46 H 3.319623 3.649796 4.730395 5.436784 5.220566 47 H 4.009141 4.725436 5.636442 5.960552 5.409206 48 H 2.672752 3.194919 3.929403 4.240285 3.855373 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113539 4.160248 0.000000 34 H 4.435658 4.990293 4.953297 0.000000 35 H 2.825545 7.126416 4.792961 3.492465 0.000000 36 H 7.857275 8.765750 8.580926 5.244066 5.209954 37 H 9.128974 8.358108 9.264647 5.643379 6.806760 38 H 11.025930 9.087165 10.880734 7.026870 8.932871 39 H 9.444486 7.352756 9.477911 5.017990 8.082223 40 H 7.134380 6.450901 7.574926 2.764715 5.631651 41 H 3.363251 5.289458 4.212920 3.180147 4.519880 42 H 3.383837 8.000954 4.830069 6.932882 6.050254 43 H 2.132238 8.015206 4.114581 6.555060 4.560109 44 H 2.794211 5.157317 2.689420 3.641581 2.568124 45 H 4.096457 4.594622 3.789562 2.556002 3.026348 46 H 4.243843 7.403122 6.244658 2.663203 3.059891 47 H 4.431884 8.588538 6.842335 3.894760 2.516295 48 H 3.073287 7.889844 5.746791 3.763176 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282029 4.950820 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822798 10.110566 7.366425 5.468120 42 H 11.089902 12.235988 13.916826 11.595866 9.511455 43 H 9.717340 11.142997 13.115255 11.548785 9.243322 44 H 6.059937 7.092786 9.040075 8.291391 6.109503 45 H 4.859949 5.513413 7.323192 6.660616 4.598715 46 H 5.802600 6.887154 8.469314 6.397224 4.059814 47 H 5.352914 6.961933 8.866380 7.548863 5.158679 48 H 6.692597 8.111355 9.929703 8.104600 5.718529 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965373 4.506811 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491017 6.391093 6.054248 4.763601 4.407403 47 H 4.894162 6.874329 5.987930 4.915778 4.826604 48 H 3.557144 5.135878 4.550696 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794028793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000009 -0.000011 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000011 0.000000129 -0.000000140 2 9 0.000000267 0.000000593 0.000000190 3 9 0.000000293 0.000000673 0.000000081 4 8 0.000000014 0.000000126 -0.000000056 5 7 0.000000387 0.000000364 0.000000126 6 7 0.000000351 -0.000000376 0.000000740 7 7 0.000000007 0.000000291 0.000000593 8 7 -0.000000207 -0.000000100 -0.000000084 9 7 -0.000000545 -0.000001259 -0.000000663 10 6 0.000000009 -0.000000639 0.000000490 11 6 0.000000600 -0.000000045 0.000000604 12 6 -0.000000031 -0.000000269 0.000000363 13 6 0.000000125 0.000000564 0.000000018 14 6 0.000000001 0.000000140 0.000000062 15 6 0.000000009 0.000000557 -0.000000174 16 6 -0.000000106 0.000000052 -0.000000289 17 6 -0.000000200 -0.000000158 -0.000000295 18 6 -0.000000111 -0.000000314 -0.000000266 19 6 -0.000000241 -0.000001207 -0.000000380 20 6 -0.000000214 -0.000000467 -0.000000233 21 6 -0.000000259 -0.000000639 -0.000000473 22 6 -0.000000234 -0.000000911 -0.000000417 23 6 -0.000000520 -0.000000826 -0.000000513 24 6 -0.000000344 -0.000000715 -0.000000496 25 6 -0.000000262 -0.000000536 -0.000000372 26 6 0.000000194 0.000000430 0.000000265 27 6 0.000000230 0.000000475 0.000000023 28 6 0.000000017 0.000000657 0.000000469 29 6 0.000000289 0.000000868 0.000000213 30 6 0.000000332 0.000000812 0.000000302 31 6 0.000000138 0.000000666 0.000000400 32 1 0.000000268 -0.000000362 0.000000559 33 1 0.000000405 0.000000201 0.000000691 34 1 -0.000000097 -0.000000068 -0.000000106 35 1 0.000000031 0.000000409 0.000000008 36 1 -0.000000151 -0.000000274 -0.000000267 37 1 -0.000000242 -0.000000644 -0.000000282 38 1 -0.000000332 -0.000001026 -0.000000407 39 1 -0.000000352 -0.000000756 -0.000000490 40 1 -0.000000256 -0.000000359 -0.000000374 41 1 0.000000074 0.000000353 0.000000034 42 1 0.000000284 0.000000994 0.000000384 43 1 0.000000331 0.000000944 0.000000416 44 1 0.000000232 0.000000190 0.000000372 45 1 0.000000166 0.000000069 0.000000298 46 1 -0.000000161 0.000000337 -0.000000346 47 1 -0.000000163 0.000000461 -0.000000372 48 1 -0.000000035 0.000000594 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000074 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= -2.86D-11 DEPred=-3.23D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00236 0.00293 0.00346 0.00380 0.00789 Eigenvalues --- 0.00974 0.01118 0.01284 0.01425 0.01646 Eigenvalues --- 0.01813 0.01886 0.02015 0.02114 0.02125 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02223 Eigenvalues --- 0.02235 0.02241 0.02247 0.02257 0.02265 Eigenvalues --- 0.02278 0.02281 0.02298 0.02302 0.02331 Eigenvalues --- 0.02429 0.02507 0.02535 0.03257 0.04395 Eigenvalues --- 0.04665 0.04925 0.05128 0.05428 0.05528 Eigenvalues --- 0.05608 0.05976 0.06659 0.06881 0.07222 Eigenvalues --- 0.07411 0.08446 0.08593 0.09574 0.12673 Eigenvalues --- 0.15004 0.15570 0.15630 0.15912 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16022 0.16037 0.16147 0.17062 0.17466 Eigenvalues --- 0.19003 0.19334 0.20815 0.21959 0.22036 Eigenvalues --- 0.22538 0.22958 0.23209 0.23392 0.23751 Eigenvalues --- 0.24105 0.24409 0.24745 0.24817 0.24994 Eigenvalues --- 0.25002 0.25224 0.25798 0.25845 0.26472 Eigenvalues --- 0.27707 0.28978 0.29560 0.30333 0.30642 Eigenvalues --- 0.32783 0.33796 0.33991 0.34563 0.34693 Eigenvalues --- 0.34726 0.34933 0.34995 0.35213 0.35488 Eigenvalues --- 0.35532 0.35564 0.35587 0.35598 0.35635 Eigenvalues --- 0.35782 0.35973 0.36103 0.36264 0.36656 Eigenvalues --- 0.38539 0.40156 0.40518 0.42292 0.42694 Eigenvalues --- 0.43231 0.43510 0.45798 0.46098 0.46700 Eigenvalues --- 0.46972 0.47058 0.47293 0.47677 0.47876 Eigenvalues --- 0.48447 0.48818 0.49500 0.51469 0.51973 Eigenvalues --- 0.52545 0.53117 0.53978 0.55603 0.59831 Eigenvalues --- 0.64494 0.66873 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.15010129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35777932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 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0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.344155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927266 6.670277 2 9 0 -1.999780 10.813987 2.821648 3 9 0 2.357990 9.390875 -0.063533 4 8 0 1.085915 8.421955 4.459200 5 7 0 1.126916 11.192015 5.092786 6 7 0 2.131406 10.913706 5.954333 7 7 0 2.718889 12.602324 4.576996 8 7 0 -0.490005 7.382032 6.489534 9 7 0 3.765238 4.253744 11.995096 10 6 0 3.058261 11.782586 5.605678 11 6 0 1.499043 12.197954 4.282332 12 6 0 -0.103090 10.428068 5.111498 13 6 0 -0.055680 9.191850 4.174609 14 6 0 -1.349051 8.335753 4.370748 15 6 0 -1.361811 7.112863 3.442862 16 6 0 -1.474881 7.878243 5.800912 17 6 0 -2.192345 7.232038 8.032921 18 6 0 -0.872890 7.015629 7.765425 19 6 0 2.983644 4.723216 11.282515 20 6 0 0.122260 6.433583 8.683381 21 6 0 -0.113960 6.374943 10.060932 22 6 0 0.817846 5.813061 10.915502 23 6 0 2.013632 5.304226 10.400057 24 6 0 2.264810 5.365304 9.026990 25 6 0 1.323978 5.926356 8.180232 26 6 0 0.064278 9.651573 2.725019 27 6 0 1.173756 9.302386 1.959472 28 6 0 1.274974 9.743792 0.651902 29 6 0 0.308095 10.531844 0.054442 30 6 0 -0.803972 10.887748 0.806876 31 6 0 -0.902303 10.445330 2.112534 32 1 0 4.010765 11.832274 6.114263 33 1 0 0.857116 12.599599 3.511692 34 1 0 0.928659 7.988714 5.319974 35 1 0 -2.207869 8.968107 4.136640 36 1 0 -2.742469 7.007121 8.933760 37 1 0 -1.027066 6.786665 10.475324 38 1 0 0.628467 5.773542 11.981772 39 1 0 3.192741 4.971382 8.629083 40 1 0 1.513663 5.968915 7.115001 41 1 0 1.952166 8.688736 2.391541 42 1 0 0.426749 10.856162 -0.972137 43 1 0 -1.595480 11.502510 0.395468 44 1 0 -0.928334 11.083133 4.832859 45 1 0 -0.246545 10.104534 6.141780 46 1 0 -0.475965 6.499781 3.616251 47 1 0 -2.249457 6.504244 3.627344 48 1 0 -1.371528 7.421340 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651218 4.233782 4.797093 0.000000 5 N 5.475591 3.882938 5.598864 2.841892 0.000000 6 N 5.959731 5.185592 6.211688 3.088252 1.352301 7 N 7.659720 5.342774 5.654924 4.489541 2.188467 8 N 2.551626 5.245105 7.422211 2.772583 4.368216 9 N 9.343158 12.665875 13.182602 9.019007 10.136184 10 C 7.239531 5.854296 6.192787 4.061823 2.083728 11 C 6.630858 4.036177 5.244428 3.802648 1.344332 12 C 4.115603 2.998296 5.823541 2.421511 1.448062 13 C 4.044329 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699392 3.806735 5.596522 2.956015 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272222 17 C 1.718857 6.326516 9.535129 4.993432 5.945024 18 C 2.540487 6.335483 8.796190 4.092162 5.346441 19 C 8.188875 11.555011 12.284596 7.989973 9.143607 20 C 3.985441 7.619115 9.500135 4.767174 6.045195 21 C 4.700883 8.698774 10.849478 6.083531 7.030393 22 C 6.073392 9.922638 11.649549 6.968645 7.933012 23 C 6.759393 10.192999 11.238594 6.773084 7.976180 24 C 6.291683 9.294146 9.942410 5.621175 7.122031 25 C 4.977408 7.978141 9.001763 4.486732 6.107235 26 C 5.270902 2.370839 3.620097 2.358620 3.018026 27 C 6.426837 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034665 4.673406 29 C 7.831939 3.614321 2.348999 4.945557 5.146961 30 C 6.918252 2.344078 3.605030 4.794922 4.710620 31 C 5.604860 1.357647 4.059144 3.681562 3.682007 32 H 8.023405 6.928555 6.845236 4.787929 3.125688 33 H 6.819176 3.438957 5.032968 4.289852 2.133996 34 H 4.132132 4.774888 5.743796 0.976401 3.217462 35 H 2.844802 2.275913 6.218300 3.354302 4.120774 36 H 2.454511 7.238904 10.613587 6.056398 6.873031 37 H 4.424729 8.703118 11.371368 6.582751 7.281378 38 H 6.770796 10.780614 12.695106 7.988268 8.778749 39 H 7.115421 9.737793 9.787252 5.808020 7.447772 40 H 4.918456 7.365588 7.997127 3.640556 5.614241 41 H 6.570813 4.507722 2.585552 2.257605 3.774145 42 H 8.863664 4.503623 2.588884 5.988263 6.114436 43 H 7.352673 2.554187 4.505509 5.761391 5.438074 44 H 4.186776 2.294647 6.135007 3.358376 2.074481 45 H 3.531355 3.821051 6.767483 2.727196 2.041911 46 H 4.197100 4.643897 5.470880 2.616254 5.173630 47 H 3.436931 4.391511 6.571436 3.936280 5.960085 48 H 4.593329 3.476461 4.882472 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430684 6.419210 0.000000 9 N 9.138672 11.217034 7.629187 0.000000 10 C 1.317411 1.358429 5.721562 9.899897 0.000000 11 C 2.201082 1.318472 5.658724 11.301896 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303869 4.414916 2.970346 10.007214 4.296103 14 C 4.611634 5.898670 2.477256 10.047360 5.729757 15 C 5.740772 6.933438 3.180363 10.373134 6.783887 16 C 4.716236 6.434487 1.300156 8.886155 5.985933 17 C 6.047316 8.056278 2.302716 7.749959 7.359882 18 C 5.244126 7.367369 1.381575 6.857869 6.545406 19 C 8.212065 10.349610 6.489084 1.157180 9.059071 20 C 5.617462 7.852276 2.467263 5.384278 6.834047 21 C 6.519678 8.768059 3.729681 4.825832 7.691221 22 C 7.235690 9.480755 4.874560 3.504871 8.297525 23 C 7.158533 9.363101 5.087010 2.591484 8.126898 24 C 6.343799 8.507825 4.253808 3.506637 7.315494 25 C 5.520890 7.713471 2.875411 4.828102 6.628084 26 C 4.036640 4.379921 4.430533 11.347599 4.669405 27 C 4.412749 4.486476 5.193970 11.529020 4.795578 28 C 5.497086 5.065814 6.539955 12.845626 5.645945 29 C 6.187002 5.527415 7.208931 13.926435 6.320126 30 C 5.925659 5.437291 6.684401 13.786369 6.224635 31 C 4.917539 4.882544 5.358350 12.561318 5.447603 32 H 2.097935 2.150607 6.340538 9.595759 1.080922 33 H 3.229944 2.145012 6.156726 12.250657 3.146001 34 H 3.225615 5.004233 1.936115 8.158029 4.360081 35 H 5.091039 6.137947 3.317047 10.938856 6.149105 36 H 6.920481 8.950649 3.344905 7.700852 8.217644 37 H 6.888235 9.090894 4.065639 5.629528 8.084713 38 H 8.062886 10.287509 5.831200 3.485584 9.092144 39 H 6.602419 8.653048 4.894029 3.488954 7.453293 40 H 5.116612 7.203899 2.530374 5.641519 6.201823 41 H 4.204296 4.547555 4.946234 10.732412 4.596306 42 H 7.133383 6.252669 8.281700 14.929386 7.144982 43 H 6.718434 6.108073 7.438955 14.691266 6.991569 44 H 3.263192 3.959248 4.078585 10.952982 4.120610 45 H 2.518839 4.181065 2.755399 9.197144 3.744998 46 H 5.634514 6.954938 3.005715 9.655959 6.660075 47 H 6.637032 7.922934 3.472508 10.548014 7.742517 48 H 6.093247 6.951985 4.187388 11.338401 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894688 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976358 2.526768 1.506824 2.481731 17 C 7.235578 4.807734 4.826259 3.916739 4.666115 18 C 6.679409 4.390975 4.277585 3.673321 4.351212 19 C 10.347865 8.952917 8.929082 8.921614 9.276506 20 C 7.381920 5.363305 5.288546 4.937794 5.488800 21 C 8.360709 6.397252 6.525884 6.143974 6.774991 22 C 9.232000 7.472139 7.590711 7.341200 7.891814 23 C 9.231189 7.661796 7.625738 7.539918 7.941495 24 C 8.353639 6.824193 6.600964 6.600314 6.883955 25 C 7.386286 5.631968 5.349011 5.240462 5.573503 26 C 3.311771 2.515201 1.525466 2.537184 2.999013 27 C 3.726366 3.582285 2.535855 3.621213 3.663817 28 C 4.387840 4.717552 3.805883 4.764231 4.654447 29 C 4.697801 5.074806 4.347838 5.118539 5.095037 30 C 4.370276 4.385466 3.844169 4.417123 4.637818 31 C 3.680513 3.103679 2.557369 3.122408 3.617493 32 H 3.130246 4.461069 5.222075 6.632732 7.633727 33 H 1.080404 2.863026 3.589625 4.877041 5.918838 34 H 4.372613 2.656768 1.930886 2.491872 3.088190 35 H 4.918773 2.740789 2.164122 1.091901 2.153851 36 H 8.159102 5.768785 5.885694 4.952570 5.662805 37 H 8.603280 6.548601 6.813774 6.306283 7.047977 38 H 10.065404 8.330693 8.550127 8.270622 8.869497 39 H 8.601524 7.280888 6.943121 7.076743 7.226810 40 H 6.842891 5.148976 4.636383 4.618222 4.802247 41 H 4.011861 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121651 5.430623 6.168658 6.058337 43 H 5.016715 5.061877 4.689567 5.088411 5.348851 44 H 2.727281 1.089852 2.184439 2.817561 4.228834 45 H 3.299550 1.089373 2.176967 2.735080 4.180678 46 H 6.067413 4.219744 2.781301 2.168488 1.091173 47 H 6.848255 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753802 2.486927 3.718360 1.398057 26 C 3.869732 6.254623 5.764736 10.297676 6.772067 27 C 4.878537 7.245947 6.567123 10.543416 7.385568 28 C 6.128155 8.532915 7.915706 11.880054 8.763041 29 C 6.575904 8.988717 8.556737 12.921623 9.554520 30 C 5.869211 8.216296 7.963634 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486154 7.766587 32 H 6.769406 7.957512 7.055246 8.848984 7.132089 33 H 5.741945 7.651890 7.229653 11.266996 8.081220 34 H 2.453672 4.203963 3.189468 7.101995 3.792257 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021510 2.685944 4.591382 2.147494 41 H 4.901567 7.150113 6.297528 9.789725 6.929756 42 H 7.639266 10.054103 9.632432 13.940130 10.624544 43 H 6.509123 8.770625 8.658551 13.618187 9.865807 44 H 3.392221 5.164209 5.014739 9.866620 6.127690 45 H 2.565419 3.951428 3.545401 8.112945 4.480138 46 H 2.769609 4.794699 4.199916 8.596318 5.102751 47 H 2.685561 4.465653 4.390919 9.442408 5.585118 48 H 3.436812 5.699340 5.407595 10.257409 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076676 9.033583 7.932798 6.724837 27 C 8.709867 9.618343 9.377321 8.163383 7.079407 28 C 10.090001 11.000049 10.736940 9.502264 8.441029 29 C 10.843791 11.852821 11.716168 10.537005 9.395265 30 C 10.318870 11.426594 11.451800 10.367501 9.138379 31 C 8.964740 10.095002 10.179227 9.145872 7.886344 32 H 7.897595 8.335319 8.060520 7.304384 6.809326 33 H 9.087456 10.043656 10.099978 9.205168 8.157536 34 H 5.115466 6.004638 5.847297 4.733872 3.548334 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929032 4.246048 5.260264 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067199 8.694540 7.427795 6.444712 42 H 11.920667 12.919047 12.754175 11.554676 10.434264 43 H 11.041197 12.201028 12.310005 11.272547 10.010958 44 H 7.082585 8.235372 8.546615 7.776919 6.547531 45 H 5.411763 6.506772 6.803255 6.090291 4.907036 46 H 6.456047 7.444769 7.324444 6.170493 4.939488 47 H 6.779979 7.937463 8.092195 7.129655 5.816544 48 H 7.837405 8.941971 8.944474 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389203 1.382080 32 H 5.640673 5.631273 6.456292 7.219579 7.227875 33 H 3.152507 3.658041 4.063083 4.065663 3.606339 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091855 36 H 7.308859 8.321403 9.603041 10.028554 9.212127 37 H 8.334624 9.148344 10.513972 11.153645 10.504644 38 H 10.052109 10.639387 12.022762 12.845438 12.372764 39 H 8.157784 8.204731 9.491531 10.619058 10.590752 40 H 5.910552 6.148743 7.488546 8.492656 8.328192 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912108 4.966482 4.032639 45 H 3.460641 4.489142 5.708233 6.127471 5.420826 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009144 4.725440 5.636447 5.960558 5.409211 48 H 2.672755 3.194920 3.929408 4.240293 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486577 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435657 4.990314 4.953308 0.000000 35 H 2.825544 7.126419 4.792956 3.492463 0.000000 36 H 7.857265 8.765719 8.580888 5.244059 5.209954 37 H 9.128946 8.358036 9.264583 5.643352 6.806754 38 H 11.025911 9.087125 10.880697 7.026852 8.932868 39 H 9.444517 7.352913 9.478002 5.018024 8.082230 40 H 7.134414 6.451044 7.575015 2.764767 5.631659 41 H 3.363251 5.289454 4.212923 3.180145 4.519880 42 H 3.383837 8.000940 4.830064 6.932880 6.050254 43 H 2.132238 8.015195 4.114570 6.555059 4.560108 44 H 2.794215 5.157316 2.689420 3.641584 2.568125 45 H 4.096460 4.594620 3.789561 2.556006 3.026358 46 H 4.243853 7.403127 6.244663 2.663186 3.059891 47 H 4.431888 8.588542 6.842333 3.894749 2.516294 48 H 3.073295 7.889842 5.746790 3.763160 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822769 10.110543 7.366457 5.468162 42 H 11.089898 12.235961 13.916805 11.595895 9.511486 43 H 9.717331 11.142970 13.115238 11.548815 9.243353 44 H 6.059897 7.092729 9.040041 8.291446 6.109562 45 H 4.859913 5.513354 7.323158 6.660677 4.598786 46 H 5.802615 6.887155 8.469305 6.397179 4.059765 47 H 5.352943 6.961956 8.866388 7.548813 5.158624 48 H 6.692613 8.111358 9.929697 8.104566 5.718495 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965378 4.506817 0.000000 45 H 4.571992 7.185129 6.065811 1.770810 0.000000 46 H 3.491025 6.391107 6.054260 4.763601 4.407401 47 H 4.894165 6.874335 5.987935 4.915776 4.826607 48 H 3.557142 5.135886 4.550707 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793577054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000004 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2445 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2123 323. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 0.000000062 -0.000000088 2 9 0.000000292 0.000000601 0.000000313 3 9 0.000000256 0.000000663 0.000000121 4 8 0.000000115 0.000000004 0.000000020 5 7 0.000000082 -0.000000161 0.000000350 6 7 0.000000166 0.000000009 0.000000448 7 7 0.000000664 -0.000000161 0.000000745 8 7 -0.000000206 -0.000000012 -0.000000354 9 7 -0.000000527 -0.000001253 -0.000000645 10 6 0.000000344 -0.000000188 0.000000477 11 6 0.000000140 0.000000043 0.000000830 12 6 0.000000224 0.000000016 0.000000170 13 6 -0.000000122 0.000000301 0.000000041 14 6 0.000000020 0.000000318 -0.000000091 15 6 -0.000000117 0.000000511 -0.000000203 16 6 0.000000227 0.000000015 -0.000000043 17 6 -0.000000228 -0.000000208 -0.000000303 18 6 -0.000000140 -0.000000220 -0.000000177 19 6 -0.000000320 -0.000001181 -0.000000454 20 6 -0.000000217 -0.000000499 -0.000000355 21 6 -0.000000265 -0.000000684 -0.000000364 22 6 -0.000000365 -0.000000870 -0.000000438 23 6 -0.000000353 -0.000000903 -0.000000501 24 6 -0.000000318 -0.000000699 -0.000000431 25 6 -0.000000313 -0.000000462 -0.000000386 26 6 0.000000093 0.000000459 0.000000190 27 6 0.000000179 0.000000446 0.000000135 28 6 0.000000051 0.000000704 0.000000309 29 6 0.000000315 0.000000854 0.000000261 30 6 0.000000300 0.000000800 0.000000351 31 6 0.000000156 0.000000605 0.000000302 32 1 0.000000243 -0.000000396 0.000000561 33 1 0.000000321 0.000000316 0.000000563 34 1 0.000000013 -0.000000067 -0.000000018 35 1 0.000000055 0.000000423 0.000000024 36 1 -0.000000207 -0.000000295 -0.000000302 37 1 -0.000000240 -0.000000702 -0.000000280 38 1 -0.000000358 -0.000001055 -0.000000410 39 1 -0.000000337 -0.000000703 -0.000000497 40 1 -0.000000216 -0.000000336 -0.000000386 41 1 0.000000066 0.000000344 0.000000040 42 1 0.000000300 0.000000990 0.000000371 43 1 0.000000333 0.000000946 0.000000430 44 1 0.000000175 0.000000239 0.000000341 45 1 0.000000125 -0.000000061 0.000000239 46 1 -0.000000113 0.000000345 -0.000000325 47 1 -0.000000123 0.000000490 -0.000000363 48 1 -0.000000024 0.000000612 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 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 0.000000260 RMS 0.000000052 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= 1.82D-12 DEPred=-2.34D-11 R=-7.76D-02 Trust test=-7.76D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00240 0.00270 0.00317 0.00377 0.00788 Eigenvalues --- 0.00973 0.01115 0.01298 0.01429 0.01645 Eigenvalues --- 0.01813 0.01887 0.02023 0.02114 0.02125 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02223 Eigenvalues --- 0.02235 0.02240 0.02247 0.02258 0.02265 Eigenvalues --- 0.02277 0.02296 0.02300 0.02325 0.02338 Eigenvalues --- 0.02434 0.02505 0.02541 0.03263 0.04394 Eigenvalues --- 0.04679 0.04933 0.05129 0.05400 0.05528 Eigenvalues --- 0.05607 0.05966 0.06659 0.06891 0.07222 Eigenvalues --- 0.07478 0.08446 0.08620 0.09561 0.12697 Eigenvalues --- 0.15102 0.15579 0.15707 0.15926 0.15994 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16037 0.16154 0.17173 0.17523 Eigenvalues --- 0.18984 0.19373 0.20681 0.22035 0.22140 Eigenvalues --- 0.22591 0.22957 0.23273 0.23432 0.23808 Eigenvalues --- 0.24132 0.24467 0.24798 0.24860 0.24993 Eigenvalues --- 0.25006 0.25231 0.25798 0.25867 0.26619 Eigenvalues --- 0.27734 0.28956 0.29554 0.30364 0.30628 Eigenvalues --- 0.32788 0.33762 0.33884 0.34552 0.34679 Eigenvalues --- 0.34726 0.34932 0.35002 0.35189 0.35485 Eigenvalues --- 0.35532 0.35567 0.35592 0.35601 0.35639 Eigenvalues --- 0.35788 0.35984 0.36097 0.36242 0.36596 Eigenvalues --- 0.38669 0.40201 0.40523 0.42290 0.42720 Eigenvalues --- 0.43338 0.43575 0.45916 0.46099 0.46660 Eigenvalues --- 0.46788 0.47010 0.47280 0.47710 0.47920 Eigenvalues --- 0.48456 0.48858 0.49453 0.51629 0.52031 Eigenvalues --- 0.52579 0.53111 0.53972 0.55699 0.59877 Eigenvalues --- 0.64787 0.66722 1.30628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.16177146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39885389D-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 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.505384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976154 7.927224 6.670264 2 9 0 -1.999772 10.814009 2.821659 3 9 0 2.357965 9.390850 -0.063547 4 8 0 1.085905 8.421941 4.459192 5 7 0 1.126941 11.191997 5.092787 6 7 0 2.131429 10.913673 5.954331 7 7 0 2.718936 12.602281 4.576993 8 7 0 -0.490009 7.382047 6.489539 9 7 0 3.765257 4.253804 11.995112 10 6 0 3.058296 11.782539 5.605674 11 6 0 1.499080 12.197932 4.282333 12 6 0 -0.103076 10.428067 5.111499 13 6 0 -0.055683 9.191848 4.174608 14 6 0 -1.349061 8.335765 4.370752 15 6 0 -1.361843 7.112882 3.442858 16 6 0 -1.474888 7.878244 5.800913 17 6 0 -2.192361 7.231996 8.032907 18 6 0 -0.872898 7.015620 7.765423 19 6 0 2.983658 4.723264 11.282527 20 6 0 0.122257 6.433587 8.683382 21 6 0 -0.113998 6.374878 10.060924 22 6 0 0.817813 5.813011 10.915497 23 6 0 2.013640 5.304259 10.400066 24 6 0 2.264853 5.365406 9.027008 25 6 0 1.324014 5.926443 8.180247 26 6 0 0.064272 9.651572 2.725018 27 6 0 1.173742 9.302372 1.959465 28 6 0 1.274958 9.743779 0.651894 29 6 0 0.308084 10.531842 0.054440 30 6 0 -0.803975 10.887758 0.806881 31 6 0 -0.902303 10.445340 2.112538 32 1 0 4.010803 11.832210 6.114256 33 1 0 0.857158 12.599588 3.511696 34 1 0 0.928654 7.988711 5.319972 35 1 0 -2.207875 8.968131 4.136655 36 1 0 -2.742490 7.007059 8.933738 37 1 0 -1.027138 6.786534 10.475309 38 1 0 0.628406 5.773437 11.981760 39 1 0 3.192815 4.971549 8.629111 40 1 0 1.513727 5.969054 7.115023 41 1 0 1.952147 8.688713 2.391528 42 1 0 0.426737 10.856160 -0.972139 43 1 0 -1.595478 11.502530 0.395478 44 1 0 -0.928311 11.083144 4.832861 45 1 0 -0.246535 10.104534 6.141780 46 1 0 -0.476000 6.499790 3.616234 47 1 0 -2.249493 6.504270 3.627345 48 1 0 -1.371568 7.421366 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909033 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651226 4.233781 4.797091 0.000000 5 N 5.475634 3.882941 5.598868 2.841890 0.000000 6 N 5.959768 5.185594 6.211695 3.088250 1.352301 7 N 7.659764 5.342781 5.654926 4.489533 2.188468 8 N 2.551626 5.245102 7.422209 2.772579 4.368199 9 N 9.343159 12.665863 13.182600 9.019001 10.136139 10 C 7.239571 5.854301 6.192794 4.061818 2.083728 11 C 6.630904 4.036184 5.244432 3.802644 1.344332 12 C 4.115646 2.998295 5.823541 2.421512 1.448061 13 C 4.044345 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875224 2.438095 3.848374 15 C 3.699365 3.806729 5.596515 2.956018 5.055244 16 C 1.735503 4.215469 7.167331 2.941680 4.272226 17 C 1.718857 6.326532 9.535129 4.993439 5.945055 18 C 2.540488 6.335487 8.796190 4.092164 5.346444 19 C 8.188876 11.555001 12.284594 7.989968 9.143566 20 C 3.985441 7.619114 9.500134 4.767174 6.045182 21 C 4.700881 8.698792 10.849498 6.083555 7.030431 22 C 6.073391 9.922650 11.649567 6.968663 7.933033 23 C 6.759394 10.192991 11.238593 6.773080 7.976146 24 C 6.291686 9.294120 9.942386 5.621145 7.121945 25 C 4.977411 7.978115 9.001739 4.486698 6.107153 26 C 5.270914 2.370839 3.620097 2.358619 3.018030 27 C 6.426842 3.619339 2.345802 2.651700 3.659314 28 C 7.588978 4.071502 1.345110 4.034664 4.673411 29 C 7.831946 3.614321 2.348999 4.945556 5.146967 30 C 6.918265 2.344078 3.605030 4.794922 4.710625 31 C 5.604875 1.357648 4.059144 3.681562 3.682012 32 H 8.023442 6.928559 6.845244 4.787922 3.125689 33 H 6.819224 3.438966 5.032969 4.289849 2.133997 34 H 4.132141 4.774888 5.743796 0.976401 3.217449 35 H 2.844805 2.275915 6.218302 3.354301 4.120772 36 H 2.454509 7.238923 10.613587 6.056407 6.873072 37 H 4.424726 8.703156 11.371405 6.582793 7.281463 38 H 6.770793 10.780637 12.695136 7.988298 8.778798 39 H 7.115425 9.737751 9.787210 5.807969 7.447644 40 H 4.918462 7.365544 7.997080 3.640484 5.614105 41 H 6.570814 4.507722 2.585552 2.257604 3.774148 42 H 8.863670 4.503623 2.588884 5.988262 6.114442 43 H 7.352688 2.554187 4.505509 5.761390 5.438080 44 H 4.186829 2.294645 6.135004 3.358377 2.074481 45 H 3.531401 3.821047 6.767484 2.727199 2.041911 46 H 4.197075 4.643890 5.470866 2.616255 5.173629 47 H 3.436887 4.391508 6.571430 3.936281 5.960085 48 H 4.593304 3.476451 4.882469 3.361008 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430662 6.419190 0.000000 9 N 9.138615 11.216967 7.629188 0.000000 10 C 1.317411 1.358428 5.721540 9.899826 0.000000 11 C 2.201082 1.318472 5.658709 11.301844 2.086848 12 C 2.437045 3.602312 3.365554 10.023455 3.474633 13 C 3.303869 4.414915 2.970341 10.007204 4.296102 14 C 4.611631 5.898669 2.477259 10.047364 5.729754 15 C 5.740772 6.933435 3.180379 10.373164 6.783885 16 C 4.716236 6.434490 1.300155 8.886156 5.985933 17 C 6.047345 8.056310 2.302716 7.749961 7.359911 18 C 5.244125 7.367370 1.381576 6.857870 6.545404 19 C 8.212012 10.349550 6.489085 1.157180 9.059007 20 C 5.617442 7.852258 2.467264 5.384279 6.834025 21 C 6.519717 8.768099 3.729687 4.825832 7.691261 22 C 7.235711 9.480775 4.874564 3.504871 8.297545 23 C 7.158488 9.363052 5.087011 2.591484 8.126845 24 C 6.343691 8.507713 4.253804 3.506638 7.315372 25 C 5.520787 7.713369 2.875405 4.828103 6.627973 26 C 4.036644 4.379923 4.430529 11.347591 4.669408 27 C 4.412755 4.486476 5.193967 11.529015 4.795582 28 C 5.497093 5.065817 6.539953 12.845622 5.645952 29 C 6.187010 5.527422 7.208929 13.926429 6.320134 30 C 5.925665 5.437300 6.684399 13.786360 6.224643 31 C 4.917544 4.882550 5.358348 12.561309 5.447609 32 H 2.097935 2.150607 6.340512 9.595675 1.080922 33 H 3.229944 2.145013 6.156715 12.250611 3.146001 34 H 3.225598 5.004214 1.936113 8.158023 4.360061 35 H 5.091034 6.137948 3.317045 10.938853 6.149102 36 H 6.920519 8.950693 3.344906 7.700857 8.217685 37 H 6.888328 9.090991 4.065649 5.629526 8.084812 38 H 8.062940 10.287566 5.831206 3.485584 9.092203 39 H 6.602259 8.652878 4.894023 3.488955 7.453110 40 H 5.116446 7.203737 2.530363 5.641519 6.201648 41 H 4.204301 4.547552 4.946230 10.732409 4.596309 42 H 7.133391 6.252677 8.281698 14.929381 7.144991 43 H 6.718440 6.108083 7.438954 14.691256 6.991578 44 H 3.263192 3.959249 4.078580 10.952958 4.120610 45 H 2.518840 4.181066 2.755386 9.197119 3.744999 46 H 5.634514 6.954931 3.005737 9.655998 6.660072 47 H 6.637030 7.922932 3.472526 10.548049 7.742514 48 H 6.093249 6.951984 4.187403 11.338432 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386065 1.551852 0.000000 14 C 4.799590 2.545371 1.563387 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459879 2.976366 2.526770 1.506824 2.481730 17 C 7.235611 4.807765 4.826270 3.916738 4.666101 18 C 6.679413 4.390983 4.277588 3.673323 4.351217 19 C 10.347819 8.952893 8.929074 8.921618 9.276533 20 C 7.381906 5.363300 5.288545 4.937797 5.488815 21 C 8.360747 6.397286 6.525905 6.143982 6.774996 22 C 9.232021 7.472160 7.590726 7.341207 7.891825 23 C 9.231151 7.661777 7.625731 7.539922 7.941520 24 C 8.353548 6.824136 6.600934 6.600313 6.883991 25 C 7.386201 5.631911 5.348980 5.240460 5.573538 26 C 3.311775 2.515201 1.525466 2.537183 2.999008 27 C 3.726369 3.582285 2.535855 3.621211 3.663811 28 C 4.387846 4.717552 3.805883 4.764229 4.654440 29 C 4.697809 5.074806 4.347837 5.118538 5.095029 30 C 4.370285 4.385466 3.844169 4.417122 4.637810 31 C 3.680521 3.103679 2.557369 3.122407 3.617486 32 H 3.130247 4.461069 5.222073 6.632728 7.633724 33 H 1.080404 2.863026 3.589626 4.877044 5.918838 34 H 4.372600 2.656762 1.930885 2.491877 3.088204 35 H 4.918776 2.740786 2.164121 1.091901 2.153851 36 H 8.159145 5.768823 5.885708 4.952569 5.662786 37 H 8.603369 6.548673 6.813816 6.306296 7.047971 38 H 10.065455 8.330735 8.550155 8.270632 8.869501 39 H 8.601385 7.280802 6.943073 7.076738 7.226855 40 H 6.842753 5.148879 4.636323 4.618215 4.802296 41 H 4.011861 3.827209 2.732014 3.865214 3.817207 42 H 5.528088 6.121651 5.430623 6.168657 6.058328 43 H 5.016724 5.061876 4.689567 5.088411 5.348843 44 H 2.727281 1.089852 2.184439 2.817564 4.228834 45 H 3.299550 1.089373 2.176967 2.735077 4.180678 46 H 6.067409 4.219745 2.781299 2.168487 1.091173 47 H 6.848255 4.712324 3.512175 2.172051 1.091955 48 H 5.883350 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718031 3.027721 2.501161 3.716937 1.398887 22 C 5.973327 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398056 26 C 3.869733 6.254632 5.764738 10.297670 6.772067 27 C 4.878535 7.245951 6.567124 10.543411 7.385568 28 C 6.128154 8.532918 7.915707 11.880050 8.763041 29 C 6.575905 8.988723 8.556739 12.921618 9.554520 30 C 5.869213 8.216305 7.963637 12.731313 9.095978 31 C 4.530115 6.858615 6.612030 11.486146 7.766587 32 H 6.769404 7.957539 7.055241 8.848908 7.132063 33 H 5.741954 7.651925 7.229659 11.266956 8.081211 34 H 2.453675 4.203970 3.189471 7.101989 3.792257 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742537 2.723922 4.582049 2.157934 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782025 4.021520 2.685945 4.591381 2.147494 41 H 4.901564 7.150113 6.297528 9.789722 6.929756 42 H 7.639266 10.054108 9.632434 13.940126 10.624544 43 H 6.509126 8.770636 8.658555 13.618178 9.865807 44 H 3.392234 5.164248 5.014752 9.866599 6.127690 45 H 2.565425 3.951464 3.545410 8.112921 4.480133 46 H 2.769609 4.794687 4.199926 8.596356 5.102772 47 H 2.685557 4.465628 4.390920 9.442440 5.585132 48 H 3.436811 5.699327 5.407601 10.257438 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036418 9.076691 9.033577 7.932771 6.724809 27 C 8.709887 9.618360 9.377317 8.163357 7.079379 28 C 10.090021 11.000066 10.736938 9.502240 8.441004 29 C 10.843810 11.852837 11.716164 10.536981 9.395241 30 C 10.318889 11.426608 11.451795 10.367477 9.138354 31 C 8.964760 10.095016 10.179221 9.145846 7.886318 32 H 7.897635 8.335338 8.060456 7.304246 6.809202 33 H 9.087494 10.043677 10.099946 9.205088 8.157462 34 H 5.115487 6.004653 5.847293 4.733843 3.548300 35 H 6.797517 8.066118 8.394966 7.543240 6.170635 36 H 2.929022 4.246043 5.260268 5.270409 4.274569 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272994 9.067217 8.694537 7.427769 6.444684 42 H 11.920686 12.919063 12.754172 11.554652 10.434241 43 H 11.041216 12.201041 12.309999 11.272522 10.010935 44 H 7.082621 8.235394 8.546599 7.776869 6.547483 45 H 5.411801 6.506795 6.803236 6.090233 4.906976 46 H 6.456058 7.444787 7.324478 6.170541 4.939534 47 H 6.779972 7.937466 8.092223 7.129705 5.816593 48 H 7.837412 8.941984 8.944500 7.836996 6.554119 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640675 5.631277 6.456299 7.219588 7.227884 33 H 3.152511 3.658042 4.063086 4.065670 3.606348 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035741 4.987515 5.043780 4.091858 36 H 7.308869 8.321407 9.603044 10.028560 9.212137 37 H 8.334664 9.148383 10.514010 11.153683 10.504682 38 H 10.052137 10.639416 12.022791 12.845465 12.372790 39 H 8.157739 8.204686 9.491488 10.619016 10.590710 40 H 5.910499 6.148689 7.488497 8.492611 8.328148 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966478 4.032636 45 H 3.460641 4.489143 5.708234 6.127471 5.420824 46 H 3.319622 3.649794 4.730394 5.436782 5.220564 47 H 4.009141 4.725435 5.636441 5.960552 5.409206 48 H 2.672751 3.194918 3.929403 4.240284 3.855371 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113539 4.160248 0.000000 34 H 4.435658 4.990292 4.953298 0.000000 35 H 2.825547 7.126416 4.792961 3.492465 0.000000 36 H 7.857279 8.765759 8.580931 5.244067 5.209954 37 H 9.128985 8.358138 9.264668 5.643390 6.806764 38 H 11.025937 9.087185 10.880747 7.026878 8.932873 39 H 9.444475 7.352705 9.477880 5.017977 8.082220 40 H 7.134367 6.450854 7.574894 2.764694 5.631648 41 H 3.363251 5.289455 4.212922 3.180145 4.519881 42 H 3.383837 8.000950 4.830070 6.932881 6.050257 43 H 2.132238 8.015204 4.114581 6.555060 4.560112 44 H 2.794212 5.157317 2.689419 3.641581 2.568125 45 H 4.096458 4.594621 3.789561 2.556002 3.026349 46 H 4.243842 7.403122 6.244659 2.663205 3.059891 47 H 4.431883 8.588537 6.842335 3.894761 2.516295 48 H 3.073285 7.889842 5.746790 3.763177 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.709056 2.456947 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743476 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822807 10.110572 7.366411 5.468104 42 H 11.089904 12.235999 13.916833 11.595854 9.511443 43 H 9.717344 11.143008 13.115262 11.548774 9.243311 44 H 6.059943 7.092802 9.040084 8.291368 6.109479 45 H 4.859956 5.513432 7.323202 6.660591 4.598687 46 H 5.802598 6.887153 8.469317 6.397239 4.059830 47 H 5.352911 6.961928 8.866379 7.548882 5.158700 48 H 6.692595 8.111355 9.929705 8.104611 5.718539 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491015 6.391092 6.054247 4.763601 4.407404 47 H 4.894161 6.874329 5.987930 4.915778 4.826606 48 H 3.557144 5.135877 4.550694 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724362 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794746274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000007 -0.000020 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2957 2780. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000053 0.000000138 -0.000000182 2 9 0.000000316 0.000000549 0.000000243 3 9 0.000000254 0.000000670 0.000000086 4 8 0.000000082 0.000000034 0.000000056 5 7 0.000000223 0.000000573 0.000000364 6 7 0.000000335 -0.000000250 0.000000518 7 7 -0.000000015 0.000000396 0.000000949 8 7 -0.000000223 -0.000000022 -0.000000087 9 7 -0.000000546 -0.000001242 -0.000000681 10 6 0.000000311 -0.000000747 0.000000464 11 6 0.000000497 -0.000000423 0.000000276 12 6 0.000000029 -0.000000219 0.000000350 13 6 0.000000116 0.000000583 0.000000074 14 6 0.000000058 0.000000138 0.000000098 15 6 -0.000000043 0.000000524 -0.000000194 16 6 -0.000000082 0.000000081 -0.000000153 17 6 -0.000000254 -0.000000119 -0.000000317 18 6 -0.000000081 -0.000000337 -0.000000428 19 6 -0.000000387 -0.000001147 -0.000000488 20 6 -0.000000221 -0.000000476 -0.000000181 21 6 -0.000000256 -0.000000692 -0.000000379 22 6 -0.000000151 -0.000000943 -0.000000512 23 6 -0.000000474 -0.000000839 -0.000000446 24 6 -0.000000419 -0.000000678 -0.000000436 25 6 -0.000000075 -0.000000607 -0.000000377 26 6 0.000000103 0.000000449 0.000000218 27 6 0.000000285 0.000000446 0.000000018 28 6 0.000000040 0.000000672 0.000000478 29 6 0.000000283 0.000000878 0.000000168 30 6 0.000000370 0.000000803 0.000000311 31 6 0.000000119 0.000000695 0.000000435 32 1 0.000000293 -0.000000326 0.000000592 33 1 0.000000399 0.000000239 0.000000643 34 1 -0.000000083 -0.000000016 -0.000000099 35 1 -0.000000021 0.000000449 0.000000010 36 1 -0.000000141 -0.000000293 -0.000000275 37 1 -0.000000250 -0.000000625 -0.000000268 38 1 -0.000000353 -0.000001005 -0.000000408 39 1 -0.000000350 -0.000000759 -0.000000512 40 1 -0.000000254 -0.000000373 -0.000000371 41 1 0.000000047 0.000000383 0.000000025 42 1 0.000000281 0.000000990 0.000000395 43 1 0.000000314 0.000000945 0.000000413 44 1 0.000000211 0.000000191 0.000000323 45 1 0.000000112 -0.000000026 0.000000262 46 1 -0.000000165 0.000000342 -0.000000358 47 1 -0.000000154 0.000000444 -0.000000383 48 1 -0.000000027 0.000000557 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001242 RMS 0.000000431 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 0.000000070 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= -9.09D-12 DEPred=-2.51D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00285 0.00309 0.00378 0.00786 Eigenvalues --- 0.00973 0.01115 0.01216 0.01426 0.01650 Eigenvalues --- 0.01812 0.01889 0.02020 0.02113 0.02124 Eigenvalues --- 0.02175 0.02186 0.02213 0.02220 0.02223 Eigenvalues --- 0.02235 0.02239 0.02245 0.02256 0.02265 Eigenvalues --- 0.02277 0.02295 0.02300 0.02329 0.02357 Eigenvalues --- 0.02432 0.02502 0.02568 0.03268 0.04397 Eigenvalues --- 0.04660 0.04941 0.05127 0.05400 0.05533 Eigenvalues --- 0.05609 0.05968 0.06658 0.06878 0.07177 Eigenvalues --- 0.07458 0.08442 0.08638 0.09561 0.12759 Eigenvalues --- 0.15107 0.15665 0.15752 0.15917 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16018 0.16062 0.16211 0.17152 0.17521 Eigenvalues --- 0.19020 0.19354 0.20692 0.22029 0.22171 Eigenvalues --- 0.22511 0.22965 0.23279 0.23424 0.23790 Eigenvalues --- 0.24108 0.24456 0.24822 0.24836 0.24996 Eigenvalues --- 0.25006 0.25235 0.25805 0.25882 0.26573 Eigenvalues --- 0.27896 0.28969 0.29567 0.30311 0.30744 Eigenvalues --- 0.32809 0.33812 0.33926 0.34553 0.34689 Eigenvalues --- 0.34727 0.34948 0.35040 0.35360 0.35484 Eigenvalues --- 0.35532 0.35566 0.35590 0.35596 0.35656 Eigenvalues --- 0.35814 0.35987 0.36140 0.36261 0.36678 Eigenvalues --- 0.38687 0.40187 0.40492 0.42317 0.42757 Eigenvalues --- 0.43228 0.43562 0.45888 0.46108 0.46709 Eigenvalues --- 0.46903 0.47022 0.47315 0.47743 0.48020 Eigenvalues --- 0.48477 0.48977 0.49549 0.51836 0.52129 Eigenvalues --- 0.52577 0.53278 0.53972 0.55665 0.59964 Eigenvalues --- 0.64657 0.66930 1.30809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.55008071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56429275D-03 Quartic linear search produced a step of -0.36770. Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 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0.00000 1.01216 D46 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D47 -1.07596 0.00000 0.00000 -0.00000 0.00000 -1.07596 D48 -0.01254 -0.00000 -0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13730 -0.00000 -0.00000 0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06557 D51 -1.05919 0.00000 -0.00000 0.00000 0.00000 -1.05919 D52 -2.10836 -0.00000 -0.00000 -0.00000 -0.00000 -2.10836 D53 1.05006 -0.00000 -0.00000 -0.00000 -0.00000 1.05006 D54 1.00148 -0.00000 0.00000 -0.00000 0.00000 1.00148 D55 3.09619 -0.00000 0.00000 -0.00000 -0.00000 3.09619 D56 -1.09543 -0.00000 0.00000 -0.00000 0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 -0.00000 0.00000 -1.14260 D58 0.95211 0.00000 0.00000 -0.00000 0.00000 0.95211 D59 3.04367 0.00000 0.00000 -0.00000 0.00000 3.04367 D60 3.07801 0.00000 0.00000 -0.00000 0.00000 3.07801 D61 -1.11046 -0.00000 0.00000 -0.00000 0.00000 -1.11046 D62 0.98109 0.00000 0.00000 -0.00000 0.00000 0.98110 D63 2.38362 -0.00000 -0.00002 0.00001 -0.00001 2.38361 D64 -0.78868 -0.00000 -0.00001 0.00001 -0.00001 -0.78869 D65 -1.74731 -0.00000 -0.00002 0.00001 -0.00001 -1.74732 D66 1.36357 -0.00000 -0.00001 0.00001 -0.00001 1.36357 D67 0.32287 -0.00000 -0.00002 0.00001 -0.00001 0.32286 D68 -2.84943 -0.00000 -0.00001 0.00001 -0.00001 -2.84944 D69 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 -0.00000 0.00000 -3.14020 D71 3.10626 0.00000 -0.00000 0.00000 -0.00000 3.10626 D72 -0.02156 -0.00000 -0.00000 -0.00000 -0.00000 -0.02156 D73 2.84613 -0.00000 -0.00002 0.00000 -0.00002 2.84611 D74 -0.29781 -0.00000 -0.00002 0.00000 -0.00002 -0.29783 D75 -0.30992 -0.00000 -0.00002 0.00000 -0.00002 -0.30993 D76 2.82933 -0.00000 -0.00002 0.00000 -0.00002 2.82931 D77 3.12836 0.00000 -0.00000 0.00000 -0.00000 3.12836 D78 -0.03135 -0.00000 -0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01091 0.00000 -0.00000 0.00000 0.00000 -0.01091 D80 3.11256 -0.00000 -0.00000 -0.00000 -0.00000 3.11256 D81 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D87 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 0.00000 -0.00000 0.00395 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.642732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927233 6.670266 2 9 0 -1.999776 10.814002 2.821654 3 9 0 2.357973 9.390859 -0.063542 4 8 0 1.085906 8.421945 4.459194 5 7 0 1.126933 11.192000 5.092790 6 7 0 2.131417 10.913679 5.954340 7 7 0 2.718928 12.602285 4.577002 8 7 0 -0.490008 7.382043 6.489537 9 7 0 3.765256 4.253794 11.995106 10 6 0 3.058284 11.782546 5.605686 11 6 0 1.499077 12.197931 4.282333 12 6 0 -0.103082 10.428067 5.111497 13 6 0 -0.055684 9.191849 4.174607 14 6 0 -1.349060 8.335761 4.370750 15 6 0 -1.361837 7.112877 3.442857 16 6 0 -1.474887 7.878243 5.800912 17 6 0 -2.192356 7.232006 8.032910 18 6 0 -0.872896 7.015622 7.765422 19 6 0 2.983658 4.723256 11.282522 20 6 0 0.122259 6.433587 8.683380 21 6 0 -0.113985 6.374901 10.060925 22 6 0 0.817826 5.813031 10.915497 23 6 0 2.013641 5.304254 10.400062 24 6 0 2.264842 5.365378 9.027001 25 6 0 1.324004 5.926417 8.180241 26 6 0 0.064273 9.651573 2.725018 27 6 0 1.173746 9.302377 1.959467 28 6 0 1.274963 9.743784 0.651897 29 6 0 0.308088 10.531844 0.054441 30 6 0 -0.803974 10.887756 0.806878 31 6 0 -0.902304 10.445337 2.112536 32 1 0 4.010787 11.832222 6.114275 33 1 0 0.857158 12.599582 3.511691 34 1 0 0.928654 7.988712 5.319972 35 1 0 -2.207875 8.968125 4.136652 36 1 0 -2.742484 7.007074 8.933743 37 1 0 -1.027114 6.786577 10.475313 38 1 0 0.628429 5.773475 11.981763 39 1 0 3.192794 4.971500 8.629101 40 1 0 1.513708 5.969011 7.115015 41 1 0 1.952152 8.688721 2.391532 42 1 0 0.426741 10.856162 -0.972138 43 1 0 -1.595479 11.502525 0.395474 44 1 0 -0.928318 11.083142 4.832855 45 1 0 -0.246545 10.104534 6.141779 46 1 0 -0.475993 6.499788 3.616235 47 1 0 -2.249486 6.504263 3.627343 48 1 0 -1.371562 7.421359 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909028 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475621 3.882943 5.598868 2.841888 0.000000 6 N 5.959753 5.185596 6.211700 3.088251 1.352301 7 N 7.659751 5.342786 5.654926 4.489530 2.188467 8 N 2.551626 5.245102 7.422209 2.772579 4.368200 9 N 9.343159 12.665865 13.182598 9.019000 10.136144 10 C 7.239556 5.854305 6.192798 4.061817 2.083728 11 C 6.630893 4.036188 5.244424 3.802638 1.344332 12 C 4.115635 2.998295 5.823541 2.421511 1.448061 13 C 4.044341 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699372 3.806728 5.596519 2.956019 5.055244 16 C 1.735502 4.215467 7.167332 2.941680 4.272223 17 C 1.718857 6.326529 9.535129 4.993436 5.945043 18 C 2.540488 6.335486 8.796189 4.092162 5.346439 19 C 8.188876 11.555003 12.284591 7.989967 9.143569 20 C 3.985441 7.619114 9.500133 4.767172 6.045180 21 C 4.700882 8.698786 10.849490 6.083545 7.030412 22 C 6.073392 9.922645 11.649559 6.968655 7.933018 23 C 6.759394 10.192993 11.238591 6.773079 7.976148 24 C 6.291685 9.294127 9.942392 5.621152 7.121964 25 C 4.977410 7.978123 9.001745 4.486707 6.107172 26 C 5.270911 2.370839 3.620097 2.358620 3.018030 27 C 6.426841 3.619339 2.345802 2.651700 3.659314 28 C 7.588978 4.071502 1.345110 4.034664 4.673411 29 C 7.831945 3.614321 2.348999 4.945556 5.146968 30 C 6.918263 2.344078 3.605030 4.794922 4.710627 31 C 5.604872 1.357647 4.059144 3.681562 3.682013 32 H 8.023426 6.928563 6.845252 4.787923 3.125689 33 H 6.819216 3.438971 5.032955 4.289841 2.133997 34 H 4.132138 4.774888 5.743797 0.976401 3.217448 35 H 2.844803 2.275914 6.218304 3.354302 4.120772 36 H 2.454510 7.238919 10.613587 6.056403 6.873057 37 H 4.424728 8.703144 11.371392 6.582778 7.281430 38 H 6.770794 10.780629 12.695124 7.988286 8.778773 39 H 7.115424 9.737764 9.787222 5.807983 7.447677 40 H 4.918461 7.365558 7.997094 3.640506 5.614142 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114443 43 H 7.352686 2.554187 4.505509 5.761390 5.438081 44 H 4.186820 2.294644 6.135001 3.358376 2.074481 45 H 3.531386 3.821045 6.767485 2.727201 2.041911 46 H 4.197081 4.643890 5.470870 2.616257 5.173629 47 H 3.436897 4.391507 6.571435 3.936282 5.960085 48 H 4.593310 3.476451 4.882474 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430661 6.419189 0.000000 9 N 9.138619 11.216969 7.629188 0.000000 10 C 1.317411 1.358429 5.721538 9.899828 0.000000 11 C 2.201082 1.318472 5.658708 11.301846 2.086848 12 C 2.437045 3.602312 3.365555 10.023460 3.474633 13 C 3.303870 4.414914 2.970342 10.007205 4.296102 14 C 4.611631 5.898668 2.477258 10.047362 5.729754 15 C 5.740772 6.933435 3.180376 10.373158 6.783886 16 C 4.716231 6.434486 1.300155 8.886156 5.985928 17 C 6.047328 8.056296 2.302716 7.749960 7.359895 18 C 5.244116 7.367362 1.381575 6.857869 6.545395 19 C 8.212014 10.349551 6.489085 1.157180 9.059007 20 C 5.617437 7.852252 2.467264 5.384278 6.834018 21 C 6.519691 8.768074 3.729685 4.825832 7.691233 22 C 7.235690 9.480754 4.874562 3.504871 8.297521 23 C 7.158489 9.363051 5.087010 2.591484 8.126843 24 C 6.343713 8.507733 4.253806 3.506637 7.315394 25 C 5.520809 7.713388 2.875407 4.828102 6.627993 26 C 4.036647 4.379925 4.430530 11.347591 4.669411 27 C 4.412759 4.486476 5.193967 11.529014 4.795585 28 C 5.497097 5.065818 6.539953 12.845620 5.645956 29 C 6.187014 5.527425 7.208929 13.926429 6.320139 30 C 5.925669 5.437304 6.684400 13.786361 6.224648 31 C 4.917547 4.882554 5.358348 12.561310 5.447613 32 H 2.097935 2.150607 6.340510 9.595677 1.080922 33 H 3.229944 2.145013 6.156714 12.250614 3.146001 34 H 3.225599 5.004212 1.936112 8.158023 4.360061 35 H 5.091034 6.137948 3.317045 10.938853 6.149102 36 H 6.920499 8.950676 3.344906 7.700855 8.217664 37 H 6.888285 9.090949 4.065645 5.629527 8.084766 38 H 8.062908 10.287532 5.831204 3.485584 9.092166 39 H 6.602299 8.652915 4.894025 3.488955 7.453152 40 H 5.116490 7.203776 2.530367 5.641518 6.201691 41 H 4.204305 4.547549 4.946231 10.732407 4.596310 42 H 7.133396 6.252681 8.281698 14.929380 7.144997 43 H 6.718444 6.108089 7.438954 14.691257 6.991583 44 H 3.263192 3.959249 4.078583 10.952966 4.120610 45 H 2.518839 4.181066 2.755389 9.197127 3.744998 46 H 5.634515 6.954931 3.005734 9.655991 6.660073 47 H 6.637030 7.922932 3.472522 10.548042 7.742514 48 H 6.093252 6.951986 4.187400 11.338426 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459876 2.976364 2.526770 1.506824 2.481730 17 C 7.235600 4.807756 4.826267 3.916738 4.666105 18 C 6.679407 4.390980 4.277587 3.673323 4.351217 19 C 10.347821 8.952898 8.929075 8.921617 9.276528 20 C 7.381903 5.363301 5.288544 4.937796 5.488812 21 C 8.360728 6.397274 6.525897 6.143979 6.774996 22 C 9.232005 7.472151 7.590720 7.341205 7.891824 23 C 9.231151 7.661781 7.625732 7.539920 7.941516 24 C 8.353565 6.824152 6.600943 6.600314 6.883983 25 C 7.386218 5.631928 5.348989 5.240461 5.573530 26 C 3.311772 2.515201 1.525466 2.537184 2.999009 27 C 3.726363 3.582285 2.535855 3.621213 3.663815 28 C 4.387839 4.717551 3.805883 4.764231 4.654444 29 C 4.697806 5.074806 4.347837 5.118539 5.095032 30 C 4.370285 4.385465 3.844169 4.417123 4.637812 31 C 3.680521 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222075 6.632728 7.633727 33 H 1.080404 2.863027 3.589622 4.877043 5.918835 34 H 4.372596 2.656763 1.930885 2.491876 3.088203 35 H 4.918776 2.740785 2.164121 1.091901 2.153851 36 H 8.159132 5.768812 5.885704 4.952570 5.662791 37 H 8.603335 6.548648 6.813802 6.306291 7.047974 38 H 10.065429 8.330719 8.550144 8.270628 8.869502 39 H 8.601416 7.280828 6.943087 7.076740 7.226845 40 H 6.842787 5.148909 4.636342 4.618218 4.802284 41 H 4.011852 3.827209 2.732014 3.865215 3.817211 42 H 5.528085 6.121650 5.430623 6.168658 6.058331 43 H 5.016726 5.061875 4.689567 5.088411 5.348845 44 H 2.727283 1.089852 2.184439 2.817564 4.228834 45 H 3.299551 1.089373 2.176967 2.735076 4.180678 46 H 6.067406 4.219745 2.781300 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245270 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254630 5.764737 10.297670 6.772066 27 C 4.878536 7.245950 6.567123 10.543410 7.385566 28 C 6.128154 8.532918 7.915706 11.880048 8.763039 29 C 6.575905 8.988722 8.556738 12.921617 9.554519 30 C 5.869213 8.216303 7.963636 12.731313 9.095977 31 C 4.530115 6.858612 6.612029 11.486147 7.766586 32 H 6.769399 7.957520 7.055230 8.848908 7.132055 33 H 5.741952 7.651917 7.229656 11.266958 8.081209 34 H 2.453673 4.203967 3.189468 7.101989 3.792255 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742541 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183450 5.870705 4.631869 2.673202 3.401299 40 H 3.782027 4.021517 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789721 6.929754 42 H 7.639267 10.054107 9.632433 13.940125 10.624543 43 H 6.509126 8.770634 8.658554 13.618179 9.865807 44 H 3.392234 5.164242 5.014752 9.866606 6.127692 45 H 2.565422 3.951453 3.545407 8.112929 4.480135 46 H 2.769610 4.794691 4.199925 8.596349 5.102769 47 H 2.685558 4.465634 4.390921 9.442433 5.585130 48 H 3.436812 5.699331 5.407600 10.257433 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036410 9.076684 9.033577 7.932778 6.724817 27 C 8.709879 9.618352 9.377316 8.163363 7.079386 28 C 10.090013 11.000059 10.736936 9.502246 8.441011 29 C 10.843803 11.852830 11.716164 10.536987 9.395247 30 C 10.318882 11.426602 11.451795 10.367483 9.138361 31 C 8.964753 10.095010 10.179222 9.145853 7.886325 32 H 7.897604 8.335310 8.060454 7.304270 6.809225 33 H 9.087478 10.043663 10.099947 9.205104 8.157477 34 H 5.115478 6.004646 5.847292 4.733851 3.548309 35 H 6.797515 8.066116 8.394966 7.543242 6.170637 36 H 2.929026 4.246045 5.260267 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067209 8.694536 7.427775 6.444691 42 H 11.920679 12.919056 12.754171 11.554658 10.434247 43 H 11.041209 12.201036 12.309999 11.272529 10.010942 44 H 7.082612 8.235388 8.546605 7.776886 6.547500 45 H 5.411788 6.506787 6.803243 6.090253 4.906997 46 H 6.456058 7.444786 7.324472 6.170531 4.939524 47 H 6.779976 7.937468 8.092218 7.129693 5.816581 48 H 7.837412 8.941982 8.944495 7.836989 6.554112 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456306 7.219596 7.227891 33 H 3.152504 3.658030 4.063073 4.065661 3.606344 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308866 8.321406 9.603043 10.028559 9.212135 37 H 8.334650 9.148369 10.513997 11.153670 10.504669 38 H 10.052126 10.639405 12.022780 12.845455 12.372780 39 H 8.157752 8.204698 9.491499 10.619028 10.590722 40 H 5.910515 6.148705 7.488511 8.492624 8.328162 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912102 4.966475 4.032633 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319624 3.649798 4.730397 5.436786 5.220567 47 H 4.009143 4.725439 5.636445 5.960556 5.409208 48 H 2.672754 3.194923 3.929407 4.240288 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990293 4.953293 0.000000 35 H 2.825547 7.126416 4.792962 3.492464 0.000000 36 H 7.857276 8.765736 8.580922 5.244064 5.209953 37 H 9.128972 8.358087 9.264639 5.643376 6.806759 38 H 11.025927 9.087143 10.880725 7.026867 8.932870 39 H 9.444487 7.352752 9.477907 5.017991 8.082223 40 H 7.134381 6.450901 7.574924 2.764717 5.631652 41 H 3.363251 5.289460 4.212909 3.180146 4.519882 42 H 3.383837 8.000958 4.830061 6.932881 6.050258 43 H 2.132238 8.015211 4.114580 6.555060 4.560112 44 H 2.794210 5.157317 2.689422 3.641582 2.568124 45 H 4.096457 4.594620 3.789563 2.556005 3.026347 46 H 4.243844 7.403125 6.244654 2.663203 3.059891 47 H 4.431885 8.588538 6.842333 3.894760 2.516295 48 H 3.073287 7.889847 5.746787 3.763176 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822794 10.110561 7.366423 5.468121 42 H 11.089903 12.235986 13.916822 11.595865 9.511456 43 H 9.717342 11.142995 13.115253 11.548786 9.243324 44 H 6.059935 7.092782 9.040072 8.291394 6.109507 45 H 4.859942 5.513406 7.323187 6.660621 4.598720 46 H 5.802604 6.887157 8.469317 6.397225 4.059815 47 H 5.352919 6.961938 8.866384 7.548864 5.158679 48 H 6.692600 8.111357 9.929705 8.104601 5.718529 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491020 6.391095 6.054249 4.763601 4.407405 47 H 4.894165 6.874332 5.987931 4.915778 4.826604 48 H 3.557148 5.135881 4.550697 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796592195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000008 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000063 0.000000105 -0.000000132 2 9 0.000000244 0.000000597 0.000000303 3 9 0.000000181 0.000000692 0.000000165 4 8 0.000000007 0.000000102 -0.000000010 5 7 0.000000360 -0.000000026 0.000000155 6 7 0.000000204 -0.000000151 0.000000642 7 7 0.000000282 -0.000000159 0.000000477 8 7 -0.000000113 -0.000000148 -0.000000098 9 7 -0.000000515 -0.000001262 -0.000000638 10 6 0.000000213 -0.000000329 0.000000589 11 6 0.000000280 0.000000335 0.000000789 12 6 0.000000095 -0.000000026 0.000000266 13 6 0.000000094 0.000000241 0.000000085 14 6 0.000000012 0.000000252 -0.000000068 15 6 -0.000000036 0.000000521 -0.000000209 16 6 -0.000000073 0.000000156 -0.000000170 17 6 -0.000000162 -0.000000227 -0.000000277 18 6 -0.000000110 -0.000000246 -0.000000266 19 6 -0.000000257 -0.000001220 -0.000000389 20 6 -0.000000243 -0.000000486 -0.000000306 21 6 -0.000000274 -0.000000625 -0.000000439 22 6 -0.000000421 -0.000000866 -0.000000383 23 6 -0.000000386 -0.000000884 -0.000000487 24 6 -0.000000308 -0.000000676 -0.000000572 25 6 -0.000000335 -0.000000508 -0.000000396 26 6 0.000000099 0.000000462 0.000000191 27 6 0.000000171 0.000000462 0.000000105 28 6 0.000000179 0.000000661 0.000000238 29 6 0.000000255 0.000000858 0.000000292 30 6 0.000000303 0.000000813 0.000000348 31 6 0.000000208 0.000000629 0.000000267 32 1 0.000000272 -0.000000399 0.000000566 33 1 0.000000397 0.000000230 0.000000680 34 1 -0.000000063 -0.000000057 -0.000000074 35 1 0.000000029 0.000000397 -0.000000007 36 1 -0.000000181 -0.000000300 -0.000000304 37 1 -0.000000232 -0.000000692 -0.000000288 38 1 -0.000000349 -0.000001059 -0.000000392 39 1 -0.000000315 -0.000000720 -0.000000490 40 1 -0.000000225 -0.000000333 -0.000000359 41 1 0.000000067 0.000000343 0.000000053 42 1 0.000000307 0.000000988 0.000000371 43 1 0.000000341 0.000000941 0.000000428 44 1 0.000000203 0.000000210 0.000000379 45 1 0.000000142 -0.000000032 0.000000267 46 1 -0.000000125 0.000000341 -0.000000327 47 1 -0.000000133 0.000000487 -0.000000368 48 1 -0.000000025 0.000000609 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 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 0.000000176 RMS 0.000000036 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 5.00D-11 DEPred=-1.64D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00260 0.00309 0.00380 0.00786 Eigenvalues --- 0.00973 0.01110 0.01235 0.01434 0.01649 Eigenvalues --- 0.01812 0.01891 0.02023 0.02113 0.02124 Eigenvalues --- 0.02175 0.02186 0.02212 0.02220 0.02224 Eigenvalues --- 0.02235 0.02240 0.02247 0.02255 0.02264 Eigenvalues --- 0.02278 0.02296 0.02301 0.02328 0.02381 Eigenvalues --- 0.02434 0.02501 0.02584 0.03270 0.04398 Eigenvalues --- 0.04682 0.04936 0.05125 0.05384 0.05534 Eigenvalues --- 0.05610 0.05968 0.06660 0.06885 0.07226 Eigenvalues --- 0.07557 0.08447 0.08642 0.09574 0.12711 Eigenvalues --- 0.15149 0.15661 0.15731 0.15923 0.15994 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16016 0.16048 0.16226 0.17158 0.17602 Eigenvalues --- 0.18989 0.19380 0.20703 0.22029 0.22156 Eigenvalues --- 0.22513 0.22959 0.23284 0.23444 0.23792 Eigenvalues --- 0.24118 0.24480 0.24816 0.24866 0.24999 Eigenvalues --- 0.25006 0.25266 0.25799 0.25895 0.26573 Eigenvalues --- 0.27830 0.28988 0.29580 0.30338 0.30522 Eigenvalues --- 0.32841 0.33816 0.34028 0.34544 0.34694 Eigenvalues --- 0.34728 0.34944 0.35018 0.35304 0.35484 Eigenvalues --- 0.35532 0.35567 0.35592 0.35597 0.35650 Eigenvalues --- 0.35812 0.35997 0.36136 0.36254 0.36634 Eigenvalues --- 0.38726 0.40184 0.40547 0.42339 0.42745 Eigenvalues --- 0.43307 0.43608 0.45915 0.46097 0.46727 Eigenvalues --- 0.46855 0.47030 0.47328 0.47747 0.47975 Eigenvalues --- 0.48474 0.48917 0.49604 0.51778 0.52214 Eigenvalues --- 0.52570 0.53186 0.53962 0.55652 0.59962 Eigenvalues --- 0.64714 0.66905 1.30693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.35381469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10633914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85723 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95499 D8 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 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0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.797828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976155 7.927222 6.670264 2 9 0 -1.999769 10.814013 2.821662 3 9 0 2.357962 9.390847 -0.063549 4 8 0 1.085904 8.421938 4.459191 5 7 0 1.126945 11.191996 5.092784 6 7 0 2.131436 10.913670 5.954324 7 7 0 2.718937 12.602280 4.576984 8 7 0 -0.490009 7.382048 6.489541 9 7 0 3.765256 4.253809 11.995116 10 6 0 3.058302 11.782536 5.605663 11 6 0 1.499080 12.197932 4.282330 12 6 0 -0.103072 10.428065 5.111500 13 6 0 -0.055682 9.191848 4.174608 14 6 0 -1.349062 8.335766 4.370753 15 6 0 -1.361846 7.112883 3.442859 16 6 0 -1.474888 7.878245 5.800914 17 6 0 -2.192362 7.231992 8.032906 18 6 0 -0.872899 7.015619 7.765423 19 6 0 2.983658 4.723267 11.282531 20 6 0 0.122256 6.433587 8.683383 21 6 0 -0.114006 6.374865 10.060924 22 6 0 0.817805 5.812999 10.915497 23 6 0 2.013639 5.304261 10.400069 24 6 0 2.264859 5.365420 9.027012 25 6 0 1.324020 5.926455 8.180251 26 6 0 0.064272 9.651573 2.725019 27 6 0 1.173741 9.302371 1.959464 28 6 0 1.274956 9.743778 0.651893 29 6 0 0.308084 10.531844 0.054441 30 6 0 -0.803974 10.887762 0.806883 31 6 0 -0.902302 10.445343 2.112541 32 1 0 4.010811 11.832206 6.114241 33 1 0 0.857155 12.599588 3.511696 34 1 0 0.928652 7.988708 5.319971 35 1 0 -2.207874 8.968133 4.136657 36 1 0 -2.742493 7.007054 8.933736 37 1 0 -1.027151 6.786510 10.475307 38 1 0 0.628393 5.773416 11.981759 39 1 0 3.192826 4.971574 8.629117 40 1 0 1.513738 5.969076 7.115028 41 1 0 1.952145 8.688710 2.391526 42 1 0 0.426735 10.856162 -0.972138 43 1 0 -1.595476 11.502536 0.395481 44 1 0 -0.928308 11.083142 4.832865 45 1 0 -0.246528 10.104532 6.141782 46 1 0 -0.476004 6.499790 3.616234 47 1 0 -2.249496 6.504273 3.627346 48 1 0 -1.371571 7.421367 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909035 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651227 4.233782 4.797092 0.000000 5 N 5.475639 3.882938 5.598867 2.841892 0.000000 6 N 5.959776 5.185592 6.211691 3.088251 1.352301 7 N 7.659769 5.342775 5.654923 4.489536 2.188467 8 N 2.551626 5.245102 7.422210 2.772579 4.368200 9 N 9.343160 12.665862 13.182604 9.019002 10.136139 10 C 7.239578 5.854296 6.192787 4.061819 2.083728 11 C 6.630906 4.036178 5.244432 3.802647 1.344332 12 C 4.115649 2.998295 5.823542 2.421512 1.448062 13 C 4.044346 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994130 5.875224 2.438095 3.848375 15 C 3.699362 3.806730 5.596515 2.956017 5.055244 16 C 1.735503 4.215469 7.167331 2.941680 4.272227 17 C 1.718857 6.326534 9.535129 4.993440 5.945060 18 C 2.540488 6.335488 8.796191 4.092165 5.346447 19 C 8.188876 11.555000 12.284597 7.989969 9.143566 20 C 3.985441 7.619114 9.500136 4.767175 6.045184 21 C 4.700881 8.698795 10.849503 6.083560 7.030442 22 C 6.073391 9.922653 11.649572 6.968668 7.933042 23 C 6.759394 10.192991 11.238596 6.773081 7.976146 24 C 6.291686 9.294116 9.942386 5.621141 7.121937 25 C 4.977412 7.978112 9.001738 4.486694 6.107144 26 C 5.270914 2.370839 3.620097 2.358620 3.018028 27 C 6.426842 3.619339 2.345802 2.651700 3.659313 28 C 7.588979 4.071502 1.345110 4.034664 4.673409 29 C 7.831946 3.614321 2.348999 4.945556 5.146964 30 C 6.918266 2.344078 3.605030 4.794922 4.710622 31 C 5.604876 1.357647 4.059144 3.681562 3.682008 32 H 8.023451 6.928555 6.845234 4.787923 3.125688 33 H 6.819224 3.438959 5.032973 4.289852 2.133996 34 H 4.132141 4.774887 5.743797 0.976401 3.217450 35 H 2.844805 2.275916 6.218302 3.354301 4.120772 36 H 2.454509 7.238924 10.613588 6.056408 6.873078 37 H 4.424725 8.703163 11.371413 6.582802 7.281482 38 H 6.770792 10.780642 12.695143 7.988305 8.778812 39 H 7.115426 9.737745 9.787207 5.807962 7.447629 40 H 4.918464 7.365538 7.997075 3.640473 5.614087 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863670 4.503623 2.588884 5.988262 6.114439 43 H 7.352689 2.554187 4.505509 5.761390 5.438076 44 H 4.186830 2.294645 6.135006 3.358377 2.074481 45 H 3.531407 3.821049 6.767484 2.727199 2.041911 46 H 4.197072 4.643892 5.470866 2.616254 5.173630 47 H 3.436883 4.391509 6.571430 3.936280 5.960085 48 H 4.593302 3.476453 4.882469 3.361007 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430664 6.419192 0.000000 9 N 9.138615 11.216971 7.629189 0.000000 10 C 1.317411 1.358429 5.721542 9.899830 0.000000 11 C 2.201082 1.318472 5.658709 11.301845 2.086848 12 C 2.437046 3.602312 3.365551 10.023451 3.474633 13 C 3.303869 4.414914 2.970341 10.007204 4.296101 14 C 4.611632 5.898668 2.477259 10.047365 5.729754 15 C 5.740772 6.933434 3.180381 10.373167 6.783884 16 C 4.716239 6.434491 1.300155 8.886157 5.985935 17 C 6.047354 8.056317 2.302716 7.749961 7.359920 18 C 5.244132 7.367374 1.381576 6.857870 6.545411 19 C 8.212013 10.349554 6.489085 1.157180 9.059011 20 C 5.617447 7.852263 2.467264 5.384279 6.834031 21 C 6.519733 8.768115 3.729688 4.825832 7.691280 22 C 7.235725 9.480790 4.874565 3.504871 8.297562 23 C 7.158491 9.363056 5.087011 2.591484 8.126850 24 C 6.343681 8.507707 4.253804 3.506638 7.315364 25 C 5.520777 7.713362 2.875404 4.828103 6.627965 26 C 4.036641 4.379919 4.430530 11.347592 4.669404 27 C 4.412751 4.486473 5.193968 11.529018 4.795577 28 C 5.497088 5.065812 6.539954 12.845624 5.645944 29 C 6.187005 5.527415 7.208930 13.926431 6.320126 30 C 5.925661 5.437291 6.684400 13.786361 6.224635 31 C 4.917540 4.882543 5.358348 12.561309 5.447602 32 H 2.097935 2.150607 6.340516 9.595681 1.080922 33 H 3.229944 2.145012 6.156714 12.250612 3.146001 34 H 3.225600 5.004217 1.936112 8.158024 4.360064 35 H 5.091035 6.137945 3.317045 10.938853 6.149102 36 H 6.920529 8.950701 3.344906 7.700857 8.217695 37 H 6.888353 9.091015 4.065651 5.629526 8.084840 38 H 8.062960 10.287587 5.831208 3.485584 9.092227 39 H 6.602241 8.652862 4.894022 3.488956 7.453092 40 H 5.116425 7.203719 2.530361 5.641519 6.201627 41 H 4.204299 4.547552 4.946232 10.732412 4.596305 42 H 7.133386 6.252669 8.281699 14.929383 7.144983 43 H 6.718435 6.108074 7.438954 14.691257 6.991569 44 H 3.263193 3.959249 4.078575 10.952953 4.120610 45 H 2.518841 4.181066 2.755383 9.197113 3.745000 46 H 5.634514 6.954931 3.005739 9.656002 6.660071 47 H 6.637031 7.922931 3.472527 10.548053 7.742514 48 H 6.093248 6.951981 4.187404 11.338435 6.996026 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545370 1.563387 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459879 2.976366 2.526770 1.506824 2.481730 17 C 7.235615 4.807767 4.826272 3.916738 4.666099 18 C 6.679415 4.390983 4.277589 3.673323 4.351217 19 C 10.347820 8.952890 8.929074 8.921619 9.276536 20 C 7.381909 5.363299 5.288546 4.937797 5.488815 21 C 8.360759 6.397292 6.525910 6.143984 6.774995 22 C 9.232031 7.472164 7.590730 7.341208 7.891825 23 C 9.231153 7.661775 7.625731 7.539922 7.941523 24 C 8.353540 6.824127 6.600931 6.600313 6.883995 25 C 7.386193 5.631901 5.348975 5.240460 5.573542 26 C 3.311773 2.515201 1.525466 2.537184 2.999008 27 C 3.726369 3.582286 2.535855 3.621212 3.663812 28 C 4.387844 4.717552 3.805883 4.764229 4.654440 29 C 4.697805 5.074807 4.347838 5.118539 5.095030 30 C 4.370279 4.385466 3.844169 4.417123 4.637812 31 C 3.680515 3.103679 2.557369 3.122408 3.617487 32 H 3.130246 4.461069 5.222072 6.632728 7.633724 33 H 1.080404 2.863026 3.589626 4.877043 5.918837 34 H 4.372602 2.656761 1.930884 2.491876 3.088203 35 H 4.918773 2.740786 2.164121 1.091901 2.153851 36 H 8.159150 5.768825 5.885709 4.952569 5.662784 37 H 8.603388 6.548684 6.813824 6.306298 7.047969 38 H 10.065471 8.330742 8.550160 8.270634 8.869501 39 H 8.601371 7.280788 6.943066 7.076737 7.226861 40 H 6.842736 5.148863 4.636314 4.618213 4.802302 41 H 4.011863 3.827210 2.732014 3.865214 3.817206 42 H 5.528083 6.121651 5.430623 6.168657 6.058329 43 H 5.016717 5.061876 4.689568 5.088412 5.348845 44 H 2.727280 1.089852 2.184439 2.817562 4.228833 45 H 3.299550 1.089373 2.176968 2.735079 4.180680 46 H 6.067410 4.219744 2.781299 2.168487 1.091173 47 H 6.848254 4.712324 3.512175 2.172051 1.091955 48 H 5.883349 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738258 6.606432 5.700698 0.000000 20 C 3.598129 2.533382 1.473684 4.227101 0.000000 21 C 4.718032 3.027719 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398056 26 C 3.869734 6.254633 5.764739 10.297671 6.772068 27 C 4.878536 7.245952 6.567125 10.543414 7.385569 28 C 6.128154 8.532919 7.915708 11.880052 8.763042 29 C 6.575905 8.988724 8.556740 12.921620 9.554522 30 C 5.869213 8.216306 7.963638 12.731314 9.095979 31 C 4.530116 6.858615 6.612031 11.486146 7.766587 32 H 6.769407 7.957550 7.055249 8.848914 7.132072 33 H 5.741952 7.651926 7.229660 11.266957 8.081212 34 H 2.453674 4.203971 3.189472 7.101991 3.792258 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597069 2.932290 37 H 4.821027 2.742534 2.723923 4.582049 2.157935 38 H 6.859806 5.067301 4.644829 2.671891 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782024 4.021522 2.685946 4.591381 2.147494 41 H 4.901565 7.150115 6.297530 9.789726 6.929758 42 H 7.639267 10.054108 9.632435 13.940128 10.624545 43 H 6.509127 8.770637 8.658555 13.618179 9.865807 44 H 3.392231 5.164247 5.014750 9.866594 6.127686 45 H 2.565426 3.951469 3.545410 8.112916 4.480131 46 H 2.769609 4.794684 4.199926 8.596360 5.102773 47 H 2.685558 4.465625 4.390920 9.442444 5.585134 48 H 3.436811 5.699326 5.407601 10.257441 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036423 9.076695 9.033578 7.932768 6.724806 27 C 8.709893 9.618365 9.377319 8.163355 7.079377 28 C 10.090026 11.000071 10.736940 9.502239 8.441002 29 C 10.843815 11.852842 11.716166 10.536980 9.395239 30 C 10.318893 11.426612 11.451796 10.367474 9.138352 31 C 8.964764 10.095020 10.179222 9.145843 7.886315 32 H 7.897657 8.335359 8.060464 7.304239 6.809195 33 H 9.087502 10.043685 10.099946 9.205081 8.157454 34 H 5.115492 6.004658 5.847294 4.733841 3.548296 35 H 6.797518 8.066119 8.394966 7.543239 6.170634 36 H 2.929019 4.246041 5.260269 5.270411 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272999 9.067223 8.694540 7.427767 6.444682 42 H 11.920691 12.919067 12.754174 11.554651 10.434239 43 H 11.041219 12.201044 12.309999 11.272520 10.010932 44 H 7.082624 8.235395 8.546595 7.776859 6.547472 45 H 5.411806 6.506798 6.803232 6.090222 4.906964 46 H 6.456057 7.444788 7.324481 6.170547 4.939539 47 H 6.779970 7.937465 8.092226 7.129712 5.816600 48 H 7.837412 8.941984 8.944502 7.836999 6.554122 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640670 5.631270 6.456290 7.219578 7.227875 33 H 3.152510 3.658045 4.063088 4.065668 3.606343 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760881 4.035741 4.987515 5.043781 4.091859 36 H 7.308870 8.321408 9.603045 10.028561 9.212138 37 H 8.334672 9.148391 10.514018 11.153691 10.504689 38 H 10.052143 10.639423 12.022798 12.845472 12.372795 39 H 8.157734 8.204681 9.491484 10.619012 10.590705 40 H 5.910492 6.148683 7.488491 8.492605 8.328142 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912107 4.966480 4.032637 45 H 3.460641 4.489144 5.708234 6.127472 5.420825 46 H 3.319623 3.649795 4.730395 5.436784 5.220566 47 H 4.009141 4.725435 5.636441 5.960553 5.409207 48 H 2.672752 3.194918 3.929403 4.240285 3.855373 31 32 33 34 35 31 C 0.000000 32 H 6.486577 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435657 4.990295 4.953300 0.000000 35 H 2.825547 7.126415 4.792957 3.492464 0.000000 36 H 7.857280 8.765772 8.580933 5.244068 5.209953 37 H 9.128992 8.358170 9.264683 5.643398 6.806766 38 H 11.025942 9.087215 10.880759 7.026884 8.932875 39 H 9.444469 7.352686 9.477867 5.017971 8.082218 40 H 7.134360 6.450833 7.574879 2.764683 5.631646 41 H 3.363251 5.289450 4.212927 3.180146 4.519881 42 H 3.383837 8.000939 4.830069 6.932881 6.050257 43 H 2.132238 8.015195 4.114574 6.555059 4.560112 44 H 2.794213 5.157317 2.689418 3.641579 2.568123 45 H 4.096459 4.594622 3.789560 2.555999 3.026352 46 H 4.243844 7.403122 6.244660 2.663204 3.059891 47 H 4.431885 8.588537 6.842333 3.894760 2.516295 48 H 3.073287 7.889839 5.746789 3.763176 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316781 0.000000 38 H 4.709052 2.456946 0.000000 39 H 6.282037 4.950820 4.296449 0.000000 40 H 4.743479 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822816 10.110580 7.366406 5.468097 42 H 11.089904 12.236006 13.916840 11.595850 9.511437 43 H 9.717345 11.143014 13.115267 11.548769 9.243306 44 H 6.059943 7.092811 9.040089 8.291354 6.109463 45 H 4.859961 5.513445 7.323209 6.660575 4.598667 46 H 5.802595 6.887151 8.469316 6.397246 4.059839 47 H 5.352907 6.961922 8.866376 7.548891 5.158711 48 H 6.692593 8.111354 9.929705 8.104616 5.718544 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965377 4.506814 0.000000 45 H 4.571995 7.185130 6.065810 1.770810 0.000000 46 H 3.491015 6.391093 6.054249 4.763600 4.407405 47 H 4.894160 6.874330 5.987931 4.915777 4.826607 48 H 3.557143 5.135878 4.550697 4.420695 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724362 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794614846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000014 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3134 762. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000014 0.000000107 -0.000000200 2 9 0.000000292 0.000000564 0.000000297 3 9 0.000000218 0.000000687 0.000000130 4 8 0.000000074 0.000000070 0.000000064 5 7 -0.000000083 0.000000202 0.000000611 6 7 0.000000236 -0.000000170 0.000000157 7 7 0.000000312 0.000000308 0.000001036 8 7 -0.000000160 -0.000000038 -0.000000235 9 7 -0.000000484 -0.000001285 -0.000000621 10 6 0.000000448 -0.000000430 0.000000534 11 6 0.000000473 -0.000000461 0.000000333 12 6 0.000000101 0.000000002 0.000000300 13 6 0.000000102 0.000000540 0.000000076 14 6 0.000000011 0.000000295 0.000000058 15 6 -0.000000069 0.000000418 -0.000000245 16 6 -0.000000193 0.000000031 -0.000000139 17 6 -0.000000237 -0.000000144 -0.000000266 18 6 -0.000000144 -0.000000274 -0.000000353 19 6 -0.000000502 -0.000001072 -0.000000600 20 6 -0.000000215 -0.000000485 -0.000000300 21 6 -0.000000221 -0.000000712 -0.000000251 22 6 -0.000000114 -0.000000938 -0.000000481 23 6 -0.000000462 -0.000000847 -0.000000477 24 6 -0.000000417 -0.000000718 -0.000000365 25 6 -0.000000083 -0.000000604 -0.000000346 26 6 0.000000130 0.000000425 0.000000175 27 6 0.000000157 0.000000482 0.000000105 28 6 0.000000116 0.000000664 0.000000358 29 6 0.000000296 0.000000849 0.000000238 30 6 0.000000312 0.000000809 0.000000302 31 6 0.000000170 0.000000617 0.000000428 32 1 0.000000261 -0.000000343 0.000000590 33 1 0.000000334 0.000000281 0.000000576 34 1 0.000000026 -0.000000062 -0.000000052 35 1 0.000000016 0.000000407 0.000000021 36 1 -0.000000173 -0.000000293 -0.000000267 37 1 -0.000000254 -0.000000610 -0.000000280 38 1 -0.000000344 -0.000000998 -0.000000452 39 1 -0.000000381 -0.000000748 -0.000000502 40 1 -0.000000261 -0.000000376 -0.000000396 41 1 0.000000063 0.000000373 0.000000044 42 1 0.000000300 0.000000996 0.000000372 43 1 0.000000313 0.000000951 0.000000415 44 1 0.000000226 0.000000187 0.000000353 45 1 0.000000114 -0.000000073 0.000000187 46 1 -0.000000154 0.000000352 -0.000000347 47 1 -0.000000139 0.000000474 -0.000000373 48 1 -0.000000026 0.000000592 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000072 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= -7.73D-12 DEPred=-6.80D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00299 0.00327 0.00379 0.00784 Eigenvalues --- 0.00976 0.01105 0.01220 0.01435 0.01648 Eigenvalues --- 0.01812 0.01889 0.02022 0.02112 0.02124 Eigenvalues --- 0.02175 0.02186 0.02212 0.02219 0.02223 Eigenvalues --- 0.02235 0.02241 0.02247 0.02255 0.02265 Eigenvalues --- 0.02278 0.02295 0.02301 0.02331 0.02393 Eigenvalues --- 0.02436 0.02503 0.02617 0.03273 0.04383 Eigenvalues --- 0.04670 0.04930 0.05129 0.05370 0.05528 Eigenvalues --- 0.05610 0.05970 0.06658 0.06885 0.07191 Eigenvalues --- 0.07387 0.08443 0.08611 0.09560 0.12695 Eigenvalues --- 0.15076 0.15593 0.15666 0.15917 0.15988 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16014 0.16043 0.16200 0.17158 0.17572 Eigenvalues --- 0.18972 0.19351 0.20745 0.22000 0.22031 Eigenvalues --- 0.22527 0.22953 0.23246 0.23413 0.23793 Eigenvalues --- 0.24117 0.24451 0.24823 0.24842 0.24996 Eigenvalues --- 0.25008 0.25273 0.25796 0.25908 0.26482 Eigenvalues --- 0.27775 0.28993 0.29590 0.30331 0.30539 Eigenvalues --- 0.32833 0.33844 0.33976 0.34526 0.34690 Eigenvalues --- 0.34726 0.34948 0.35004 0.35266 0.35484 Eigenvalues --- 0.35531 0.35569 0.35596 0.35600 0.35654 Eigenvalues --- 0.35829 0.36000 0.36129 0.36257 0.36548 Eigenvalues --- 0.38615 0.40199 0.40505 0.42393 0.42719 Eigenvalues --- 0.43284 0.43552 0.45889 0.46091 0.46728 Eigenvalues --- 0.46833 0.47057 0.47332 0.47731 0.47945 Eigenvalues --- 0.48454 0.48909 0.49656 0.51721 0.52098 Eigenvalues --- 0.52572 0.53181 0.53949 0.55608 0.59891 Eigenvalues --- 0.64575 0.66897 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.13142508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52318028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.907956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927255 6.670273 2 9 0 -1.999781 10.813990 2.821648 3 9 0 2.357985 9.390871 -0.063535 4 8 0 1.085912 8.421955 4.459200 5 7 0 1.126920 11.192011 5.092790 6 7 0 2.131402 10.913702 5.954346 7 7 0 2.718906 12.602307 4.577003 8 7 0 -0.490006 7.382036 6.489534 9 7 0 3.765245 4.253759 11.995096 10 6 0 3.058264 11.782574 5.605693 11 6 0 1.499059 12.197942 4.282331 12 6 0 -0.103091 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349054 8.335755 4.370748 15 6 0 -1.361817 7.112867 3.442860 16 6 0 -1.474883 7.878243 5.800911 17 6 0 -2.192348 7.232027 8.032916 18 6 0 -0.872891 7.015627 7.765423 19 6 0 2.983650 4.723228 11.282515 20 6 0 0.122261 6.433585 8.683379 21 6 0 -0.113963 6.374938 10.060930 22 6 0 0.817845 5.813060 10.915500 23 6 0 2.013636 5.304235 10.400057 24 6 0 2.264817 5.365319 9.026990 25 6 0 1.323983 5.926368 8.180232 26 6 0 0.064275 9.651574 2.725019 27 6 0 1.173753 9.302384 1.959471 28 6 0 1.274970 9.743790 0.651900 29 6 0 0.308091 10.531843 0.054441 30 6 0 -0.803974 10.887748 0.806875 31 6 0 -0.902305 10.445331 2.112533 32 1 0 4.010765 11.832259 6.114285 33 1 0 0.857141 12.599585 3.511684 34 1 0 0.928658 7.988716 5.319975 35 1 0 -2.207872 8.968112 4.136643 36 1 0 -2.742473 7.007104 8.933754 37 1 0 -1.027073 6.786653 10.475321 38 1 0 0.628464 5.773535 11.981769 39 1 0 3.192751 4.971405 8.629085 40 1 0 1.513670 5.968932 7.115002 41 1 0 1.952162 8.688734 2.391539 42 1 0 0.426745 10.856161 -0.972138 43 1 0 -1.595482 11.502512 0.395468 44 1 0 -0.928331 11.083139 4.832853 45 1 0 -0.246552 10.104538 6.141778 46 1 0 -0.475971 6.499784 3.616247 47 1 0 -2.249463 6.504249 3.627343 48 1 0 -1.371536 7.421345 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475600 3.882942 5.598867 2.841888 0.000000 6 N 5.959732 5.185596 6.211702 3.088253 1.352301 7 N 7.659729 5.342785 5.654926 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368209 9 N 9.343158 12.665872 13.182598 9.019003 10.136170 10 C 7.239535 5.854304 6.192800 4.061819 2.083729 11 C 6.630871 4.036186 5.244422 3.802637 1.344332 12 C 4.115614 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699386 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326520 9.535128 4.993433 5.945028 18 C 2.540487 6.335483 8.796189 4.092161 5.346438 19 C 8.188875 11.555009 12.284592 7.989970 9.143593 20 C 3.985441 7.619114 9.500133 4.767173 6.045188 21 C 4.700883 8.698775 10.849478 6.083532 7.030391 22 C 6.073392 9.922638 11.649548 6.968644 7.933007 23 C 6.759393 10.192997 11.238591 6.773081 7.976168 24 C 6.291683 9.294142 9.942404 5.621170 7.122014 25 C 4.977408 7.978138 9.001758 4.486727 6.107220 26 C 5.270905 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918256 2.344078 3.605030 4.794922 4.710626 31 C 5.604863 1.357647 4.059144 3.681562 3.682012 32 H 8.023405 6.928563 6.845256 4.787927 3.125689 33 H 6.819194 3.438968 5.032948 4.289838 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217455 35 H 2.844803 2.275913 6.218301 3.354302 4.120774 36 H 2.454511 7.238909 10.613587 6.056399 6.873038 37 H 4.424730 8.703121 11.371370 6.582753 7.281381 38 H 6.770796 10.780616 12.695106 7.988269 8.778746 39 H 7.115421 9.737788 9.787245 5.808013 7.447750 40 H 4.918456 7.365583 7.997120 3.640547 5.614220 41 H 6.570813 4.507722 2.585552 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352677 2.554187 4.505509 5.761391 5.438080 44 H 4.186794 2.294644 6.135003 3.358376 2.074482 45 H 3.531363 3.821046 6.767484 2.727199 2.041911 46 H 4.197094 4.643895 5.470876 2.616255 5.173629 47 H 3.436921 4.391509 6.571434 3.936281 5.960085 48 H 4.593324 3.476458 4.882471 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419199 0.000000 9 N 9.138651 11.217004 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899867 0.000000 11 C 2.201082 1.318472 5.658717 11.301875 2.086848 12 C 2.437045 3.602312 3.365563 10.023477 3.474633 13 C 3.303872 4.414914 2.970345 10.007211 4.296104 14 C 4.611633 5.898669 2.477256 10.047360 5.729756 15 C 5.740773 6.933435 3.180366 10.373139 6.783887 16 C 4.716231 6.434485 1.300156 8.886155 5.985928 17 C 6.047313 8.056281 2.302716 7.749959 7.359879 18 C 5.244117 7.367362 1.381575 6.857869 6.545396 19 C 8.212045 10.349583 6.489084 1.157180 9.059042 20 C 5.617448 7.852262 2.467263 5.384278 6.834029 21 C 6.519668 8.768051 3.729681 4.825832 7.691209 22 C 7.235677 9.480741 4.874560 3.504871 8.297507 23 C 7.158515 9.363077 5.087010 2.591484 8.126872 24 C 6.343776 8.507795 4.253808 3.506637 7.315463 25 C 5.520869 7.713445 2.875411 4.828102 6.628057 26 C 4.036649 4.379924 4.430531 11.347596 4.669412 27 C 4.412761 4.486476 5.193968 11.529017 4.795587 28 C 5.497099 5.065817 6.539953 12.845622 5.645958 29 C 6.187015 5.527424 7.208930 13.926432 6.320140 30 C 5.925669 5.437303 6.684400 13.786366 6.224648 31 C 4.917547 4.882553 5.358349 12.561315 5.447613 32 H 2.097936 2.150607 6.340523 9.595722 1.080922 33 H 3.229944 2.145013 6.156721 12.250639 3.146001 34 H 3.225610 5.004220 1.936114 8.158026 4.360071 35 H 5.091037 6.137950 3.317046 10.938855 6.149105 36 H 6.920479 8.950655 3.344905 7.700852 8.217643 37 H 6.888230 9.090894 4.065639 5.629527 8.084707 38 H 8.062876 10.287499 5.831200 3.485584 9.092130 39 H 6.602392 8.653009 4.894029 3.488954 7.453255 40 H 5.116587 7.203867 2.530374 5.641519 6.201791 41 H 4.204308 4.547550 4.946232 10.732408 4.596313 42 H 7.133397 6.252680 8.281698 14.929383 7.144998 43 H 6.718444 6.108087 7.438954 14.691263 6.991583 44 H 3.263191 3.959250 4.078588 10.952982 4.120610 45 H 2.518837 4.181065 2.755398 9.197144 3.744997 46 H 5.634516 6.954932 3.005719 9.655965 6.660074 47 H 6.637032 7.922932 3.472512 10.548020 7.742516 48 H 6.093251 6.951985 4.187390 11.338405 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481731 17 C 7.235585 4.807742 4.826261 3.916738 4.666111 18 C 6.679406 4.390978 4.277585 3.673321 4.351213 19 C 10.347847 8.952913 8.929080 8.921614 9.276510 20 C 7.381911 5.363305 5.288545 4.937794 5.488802 21 C 8.360706 6.397256 6.525885 6.143974 6.774992 22 C 9.231993 7.472141 7.590711 7.341200 7.891816 23 C 9.231173 7.661794 7.625735 7.539918 7.941499 24 C 8.353616 6.824187 6.600960 6.600314 6.883960 25 C 7.386266 5.631962 5.349007 5.240462 5.573508 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717551 3.805883 4.764230 4.654445 29 C 4.697803 5.074806 4.347837 5.118539 5.095034 30 C 4.370282 4.385465 3.844169 4.417122 4.637816 31 C 3.680519 3.103679 2.557369 3.122407 3.617491 32 H 3.130247 4.461069 5.222077 6.632731 7.633728 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372601 2.656768 1.930886 2.491874 3.088194 35 H 4.918777 2.740788 2.164122 1.091901 2.153851 36 H 8.159113 5.768795 5.885697 4.952570 5.662800 37 H 8.603285 6.548609 6.813777 6.306283 7.047977 38 H 10.065400 8.330697 8.550129 8.270622 8.869498 39 H 8.601494 7.280879 6.943115 7.076742 7.226816 40 H 6.842865 5.148967 4.636376 4.618222 4.802253 41 H 4.011850 3.827208 2.732014 3.865215 3.817210 42 H 5.528082 6.121650 5.430623 6.168658 6.058334 43 H 5.016724 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219745 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159884 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764735 10.297674 6.772066 27 C 4.878536 7.245948 6.567122 10.543413 7.385567 28 C 6.128154 8.532916 7.915705 11.880050 8.763039 29 C 6.575904 8.988718 8.556737 12.921620 9.554519 30 C 5.869211 8.216298 7.963634 12.731317 9.095977 31 C 4.530113 6.858606 6.612027 11.486151 7.766586 32 H 6.769400 7.957505 7.055232 8.848948 7.132068 33 H 5.741948 7.651902 7.229654 11.266981 8.081215 34 H 2.453673 4.203963 3.189467 7.101992 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821018 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021510 2.685944 4.591382 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054104 9.632431 13.940127 10.624543 43 H 6.509123 8.770628 8.658551 13.618184 9.865807 44 H 3.392229 5.164224 5.014748 9.866620 6.127695 45 H 2.565419 3.951436 3.545405 8.112945 4.480140 46 H 2.769609 4.794695 4.199917 8.596324 5.102754 47 H 2.685560 4.465647 4.390918 9.442413 5.585121 48 H 3.436812 5.699337 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076675 9.033580 7.932793 6.724833 27 C 8.709867 9.618342 9.377318 8.163377 7.079402 28 C 10.090002 11.000049 10.736938 9.502259 8.441025 29 C 10.843791 11.852821 11.716166 10.537001 9.395261 30 C 10.318871 11.426594 11.451798 10.367497 9.138375 31 C 8.964741 10.095002 10.179225 9.145868 7.886340 32 H 7.897578 8.335296 8.060487 7.304347 6.809294 33 H 9.087458 10.043653 10.099965 9.205148 8.157519 34 H 5.115466 6.004637 5.847294 4.733867 3.548329 35 H 6.797513 8.066115 8.394967 7.543246 6.170642 36 H 2.929032 4.246048 5.260264 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694537 7.427789 6.444707 42 H 11.920667 12.919047 12.754173 11.554671 10.434260 43 H 11.041198 12.201028 12.310003 11.272543 10.010955 44 H 7.082594 8.235378 8.546616 7.776917 6.547530 45 H 5.411769 6.506777 6.803256 6.090289 4.907034 46 H 6.456049 7.444773 7.324449 6.170500 4.939494 47 H 6.779979 7.937465 8.092200 7.129662 5.816551 48 H 7.837407 8.941973 8.944478 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631286 6.456309 7.219598 7.227891 33 H 3.152499 3.658024 4.063067 4.065654 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308861 8.321403 9.603041 10.028556 9.212129 37 H 8.334627 9.148347 10.513975 11.153648 10.504647 38 H 10.052111 10.639388 12.022763 12.845439 12.372765 39 H 8.157778 8.204723 9.491523 10.619052 10.590746 40 H 5.910545 6.148735 7.488539 8.492650 8.328187 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912103 4.966477 4.032634 45 H 3.460641 4.489143 5.708233 6.127471 5.420823 46 H 3.319629 3.649803 4.730404 5.436793 5.220574 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194920 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990304 4.953296 0.000000 35 H 2.825544 7.126419 4.792961 3.492464 0.000000 36 H 7.857269 8.765714 8.580904 5.244060 5.209954 37 H 9.128949 8.358025 9.264593 5.643353 6.806754 38 H 11.025913 9.087104 10.880698 7.026852 8.932868 39 H 9.444512 7.352869 9.477975 5.018017 8.082229 40 H 7.134408 6.451009 7.574991 2.764759 5.631658 41 H 3.363251 5.289465 4.212903 3.180145 4.519881 42 H 3.383837 8.000960 4.830055 6.932881 6.050254 43 H 2.132238 8.015211 4.114576 6.555060 4.560109 44 H 2.794211 5.157316 2.689425 3.641586 2.568127 45 H 4.096458 4.594619 3.789564 2.556009 3.026352 46 H 4.243850 7.403127 6.244654 2.663192 3.059891 47 H 4.431886 8.588540 6.842331 3.894752 2.516294 48 H 3.073292 7.889846 5.746785 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822771 10.110543 7.366449 5.468153 42 H 11.089900 12.235964 13.916806 11.595888 9.511480 43 H 9.717335 11.142974 13.115239 11.548809 9.243347 44 H 6.059914 7.092742 9.040050 8.291441 6.109557 45 H 4.859923 5.513363 7.323164 6.660672 4.598780 46 H 5.802610 6.887155 8.469308 6.397187 4.059773 47 H 5.352935 6.961954 8.866389 7.548823 5.158634 48 H 6.692609 8.111357 9.929699 8.104573 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491023 6.391103 6.054256 4.763602 4.407402 47 H 4.894164 6.874333 5.987933 4.915779 4.826605 48 H 3.557142 5.135883 4.550703 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795130643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000016 0.000020 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3291 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000086 0.000000073 -0.000000094 2 9 0.000000257 0.000000607 0.000000283 3 9 0.000000253 0.000000671 0.000000124 4 8 0.000000049 0.000000032 -0.000000004 5 7 0.000000392 0.000000021 0.000000269 6 7 0.000000163 -0.000000189 0.000000627 7 7 0.000000427 -0.000000159 0.000000513 8 7 -0.000000182 -0.000000029 -0.000000367 9 7 -0.000000494 -0.000001275 -0.000000613 10 6 0.000000141 -0.000000265 0.000000525 11 6 0.000000129 0.000000187 0.000000794 12 6 0.000000235 -0.000000009 0.000000219 13 6 -0.000000101 0.000000223 0.000000052 14 6 0.000000047 0.000000322 -0.000000053 15 6 -0.000000103 0.000000501 -0.000000224 16 6 0.000000153 0.000000043 -0.000000140 17 6 -0.000000203 -0.000000198 -0.000000286 18 6 -0.000000192 -0.000000282 -0.000000049 19 6 -0.000000387 -0.000001138 -0.000000520 20 6 -0.000000221 -0.000000475 -0.000000372 21 6 -0.000000272 -0.000000673 -0.000000352 22 6 -0.000000353 -0.000000879 -0.000000436 23 6 -0.000000304 -0.000000930 -0.000000462 24 6 -0.000000306 -0.000000713 -0.000000400 25 6 -0.000000312 -0.000000466 -0.000000399 26 6 0.000000156 0.000000442 0.000000178 27 6 0.000000169 0.000000457 0.000000126 28 6 0.000000070 0.000000698 0.000000299 29 6 0.000000307 0.000000843 0.000000268 30 6 0.000000283 0.000000809 0.000000362 31 6 0.000000191 0.000000625 0.000000288 32 1 0.000000265 -0.000000412 0.000000576 33 1 0.000000388 0.000000291 0.000000657 34 1 -0.000000062 -0.000000008 -0.000000087 35 1 0.000000081 0.000000417 0.000000020 36 1 -0.000000200 -0.000000282 -0.000000305 37 1 -0.000000238 -0.000000705 -0.000000289 38 1 -0.000000361 -0.000001052 -0.000000413 39 1 -0.000000341 -0.000000702 -0.000000502 40 1 -0.000000219 -0.000000337 -0.000000385 41 1 0.000000067 0.000000345 0.000000041 42 1 0.000000304 0.000000990 0.000000369 43 1 0.000000339 0.000000943 0.000000429 44 1 0.000000206 0.000000228 0.000000358 45 1 0.000000128 -0.000000041 0.000000267 46 1 -0.000000112 0.000000348 -0.000000322 47 1 -0.000000121 0.000000495 -0.000000361 48 1 -0.000000027 0.000000606 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 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 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= 8.64D-12 DEPred=-3.91D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00267 0.00311 0.00381 0.00786 Eigenvalues --- 0.00975 0.01101 0.01255 0.01436 0.01649 Eigenvalues --- 0.01812 0.01888 0.02022 0.02113 0.02124 Eigenvalues --- 0.02175 0.02185 0.02212 0.02219 0.02223 Eigenvalues --- 0.02235 0.02241 0.02247 0.02256 0.02265 Eigenvalues --- 0.02278 0.02295 0.02301 0.02333 0.02405 Eigenvalues --- 0.02441 0.02503 0.02635 0.03275 0.04386 Eigenvalues --- 0.04680 0.04936 0.05125 0.05366 0.05526 Eigenvalues --- 0.05609 0.05965 0.06660 0.06884 0.07237 Eigenvalues --- 0.07453 0.08446 0.08634 0.09564 0.12703 Eigenvalues --- 0.15098 0.15645 0.15700 0.15929 0.15989 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16043 0.16196 0.17182 0.17593 Eigenvalues --- 0.18984 0.19377 0.20710 0.22030 0.22134 Eigenvalues --- 0.22557 0.22955 0.23268 0.23444 0.23792 Eigenvalues --- 0.24142 0.24479 0.24839 0.24871 0.24995 Eigenvalues --- 0.25010 0.25266 0.25787 0.25921 0.26608 Eigenvalues --- 0.27731 0.29000 0.29587 0.30337 0.30484 Eigenvalues --- 0.32846 0.33837 0.34030 0.34520 0.34686 Eigenvalues --- 0.34727 0.34945 0.35016 0.35254 0.35486 Eigenvalues --- 0.35532 0.35570 0.35599 0.35601 0.35655 Eigenvalues --- 0.35835 0.36005 0.36132 0.36256 0.36538 Eigenvalues --- 0.38683 0.40240 0.40486 0.42397 0.42735 Eigenvalues --- 0.43364 0.43610 0.45946 0.46090 0.46718 Eigenvalues --- 0.46796 0.47036 0.47320 0.47745 0.47913 Eigenvalues --- 0.48460 0.48914 0.49645 0.51685 0.52109 Eigenvalues --- 0.52585 0.53189 0.53934 0.55678 0.59934 Eigenvalues --- 0.64751 0.66895 1.30401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.45433324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65602 0.34398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 0.00000 2.49155 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.116584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927245 6.670270 2 9 0 -1.999777 10.813997 2.821652 3 9 0 2.357978 9.390863 -0.063539 4 8 0 1.085909 8.421950 4.459197 5 7 0 1.126927 11.192006 5.092789 6 7 0 2.131411 10.913691 5.954340 7 7 0 2.718917 12.602297 4.576998 8 7 0 -0.490007 7.382041 6.489536 9 7 0 3.765250 4.253775 11.995101 10 6 0 3.058276 11.782560 5.605684 11 6 0 1.499067 12.197938 4.282331 12 6 0 -0.103086 10.428069 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349057 8.335759 4.370750 15 6 0 -1.361827 7.112873 3.442860 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192353 7.232017 8.032914 18 6 0 -0.872894 7.015625 7.765423 19 6 0 2.983653 4.723240 11.282519 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113977 6.374913 10.060928 22 6 0 0.817832 5.813038 10.915498 23 6 0 2.013637 5.304243 10.400060 24 6 0 2.264832 5.365354 9.026997 25 6 0 1.323996 5.926398 8.180238 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173749 9.302380 1.959469 28 6 0 1.274966 9.743786 0.651898 29 6 0 0.308090 10.531843 0.054440 30 6 0 -0.803974 10.887752 0.806877 31 6 0 -0.902304 10.445335 2.112535 32 1 0 4.010779 11.832240 6.114273 33 1 0 0.857147 12.599586 3.511688 34 1 0 0.928656 7.988714 5.319974 35 1 0 -2.207873 8.968119 4.136648 36 1 0 -2.742479 7.007089 8.933749 37 1 0 -1.027099 6.786603 10.475317 38 1 0 0.628440 5.773493 11.981765 39 1 0 3.192777 4.971463 8.629095 40 1 0 1.513693 5.968982 7.115010 41 1 0 1.952157 8.688726 2.391535 42 1 0 0.426743 10.856160 -0.972139 43 1 0 -1.595480 11.502519 0.395471 44 1 0 -0.928324 11.083141 4.832855 45 1 0 -0.246546 10.104537 6.141779 46 1 0 -0.475982 6.499786 3.616243 47 1 0 -2.249475 6.504257 3.627345 48 1 0 -1.371548 7.421352 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475611 3.882942 5.598868 2.841889 0.000000 6 N 5.959744 5.185595 6.211699 3.088252 1.352301 7 N 7.659741 5.342783 5.654924 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368206 9 N 9.343159 12.665869 13.182598 9.019002 10.136159 10 C 7.239547 5.854302 6.192796 4.061818 2.083728 11 C 6.630882 4.036185 5.244425 3.802640 1.344331 12 C 4.115625 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699378 3.806731 5.596519 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326525 9.535128 4.993435 5.945038 18 C 2.540488 6.335486 8.796189 4.092162 5.346440 19 C 8.188875 11.555006 12.284592 7.989969 9.143584 20 C 3.985441 7.619115 9.500133 4.767173 6.045186 21 C 4.700883 8.698783 10.849486 6.083541 7.030408 22 C 6.073392 9.922644 11.649556 6.968652 7.933019 23 C 6.759393 10.192995 11.238591 6.773081 7.976160 24 C 6.291684 9.294133 9.942396 5.621159 7.121987 25 C 4.977409 7.978129 9.001750 4.486715 6.107193 26 C 5.270908 2.370839 3.620097 2.358620 3.018029 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673410 29 C 7.831943 3.614321 2.348999 4.945557 5.146966 30 C 6.918259 2.344078 3.605030 4.794922 4.710625 31 C 5.604868 1.357647 4.059144 3.681562 3.682012 32 H 8.023418 6.928561 6.845249 4.787924 3.125689 33 H 6.819204 3.438967 5.032956 4.289842 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217453 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238914 10.613587 6.056402 6.873050 37 H 4.424729 8.703137 11.371385 6.582770 7.281416 38 H 6.770795 10.780626 12.695118 7.988281 8.778769 39 H 7.115423 9.737773 9.787230 5.807994 7.447708 40 H 4.918459 7.365567 7.997103 3.640521 5.614174 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863668 4.503623 2.588884 5.988262 6.114441 43 H 7.352681 2.554187 4.505509 5.761390 5.438080 44 H 4.186806 2.294644 6.135003 3.358376 2.074481 45 H 3.531376 3.821047 6.767484 2.727200 2.041911 46 H 4.197087 4.643893 5.470874 2.616255 5.173629 47 H 3.436909 4.391509 6.571434 3.936281 5.960085 48 H 4.593317 3.476456 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430669 6.419195 0.000000 9 N 9.138639 11.216991 7.629188 0.000000 10 C 1.317411 1.358429 5.721545 9.899852 0.000000 11 C 2.201082 1.318472 5.658713 11.301864 2.086848 12 C 2.437045 3.602312 3.365559 10.023469 3.474633 13 C 3.303871 4.414914 2.970344 10.007209 4.296102 14 C 4.611632 5.898668 2.477257 10.047361 5.729754 15 C 5.740772 6.933434 3.180370 10.373147 6.783885 16 C 4.716233 6.434486 1.300155 8.886155 5.985929 17 C 6.047324 8.056291 2.302716 7.749960 7.359891 18 C 5.244120 7.367365 1.381575 6.857869 6.545399 19 C 8.212033 10.349571 6.489084 1.157180 9.059030 20 C 5.617446 7.852261 2.467263 5.384278 6.834028 21 C 6.519689 8.768072 3.729684 4.825832 7.691231 22 C 7.235692 9.480757 4.874562 3.504871 8.297524 23 C 7.158505 9.363069 5.087010 2.591484 8.126863 24 C 6.343743 8.507763 4.253806 3.506637 7.315427 25 C 5.520836 7.713415 2.875408 4.828102 6.628023 26 C 4.036647 4.379923 4.430531 11.347594 4.669410 27 C 4.412759 4.486474 5.193968 11.529016 4.795584 28 C 5.497096 5.065815 6.539953 12.845621 5.645954 29 C 6.187013 5.527422 7.208930 13.926431 6.320137 30 C 5.925668 5.437300 6.684400 13.786364 6.224645 31 C 4.917545 4.882551 5.358349 12.561313 5.447610 32 H 2.097936 2.150607 6.340519 9.595706 1.080922 33 H 3.229944 2.145013 6.156719 12.250630 3.146001 34 H 3.225606 5.004217 1.936113 8.158025 4.360067 35 H 5.091036 6.137948 3.317046 10.938854 6.149103 36 H 6.920493 8.950669 3.344906 7.700855 8.217658 37 H 6.888271 9.090935 4.065644 5.629527 8.084751 38 H 8.062904 10.287528 5.831203 3.485584 9.092162 39 H 6.602340 8.652957 4.894026 3.488954 7.453197 40 H 5.116530 7.203814 2.530369 5.641519 6.201733 41 H 4.204305 4.547549 4.946232 10.732408 4.596310 42 H 7.133394 6.252677 8.281699 14.929382 7.144994 43 H 6.718442 6.108084 7.438954 14.691260 6.991580 44 H 3.263192 3.959250 4.078585 10.952974 4.120610 45 H 2.518838 4.181066 2.755394 9.197136 3.744998 46 H 5.634515 6.954931 3.005725 9.655976 6.660072 47 H 6.637031 7.922932 3.472517 10.548030 7.742515 48 H 6.093251 6.951984 4.187395 11.338414 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481730 17 C 7.235594 4.807750 4.826264 3.916738 4.666107 18 C 6.679408 4.390980 4.277586 3.673322 4.351214 19 C 10.347837 8.952907 8.929078 8.921615 9.276518 20 C 7.381910 5.363304 5.288546 4.937795 5.488806 21 C 8.360724 6.397269 6.525894 6.143978 6.774993 22 C 9.232006 7.472150 7.590718 7.341203 7.891819 23 C 9.231165 7.661788 7.625734 7.539919 7.941506 24 C 8.353589 6.824167 6.600950 6.600313 6.883971 25 C 7.386240 5.631942 5.348996 5.240461 5.573519 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726363 3.582285 2.535855 3.621213 3.663815 28 C 4.387839 4.717551 3.805883 4.764230 4.654444 29 C 4.697804 5.074806 4.347838 5.118539 5.095034 30 C 4.370282 4.385465 3.844169 4.417123 4.637814 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589622 4.877042 5.918835 34 H 4.372601 2.656765 1.930886 2.491875 3.088198 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159124 5.768805 5.885701 4.952570 5.662795 37 H 8.603321 6.548636 6.813794 6.306289 7.047974 38 H 10.065425 8.330714 8.550140 8.270626 8.869498 39 H 8.601451 7.280848 6.943098 7.076740 7.226830 40 H 6.842819 5.148931 4.636354 4.618218 4.802269 41 H 4.011854 3.827209 2.732014 3.865215 3.817209 42 H 5.528083 6.121650 5.430623 6.168658 6.058333 43 H 5.016723 5.061875 4.689567 5.088411 5.348847 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297672 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915706 11.880050 8.763040 29 C 6.575905 8.988720 8.556738 12.921619 9.554520 30 C 5.869212 8.216301 7.963635 12.731316 9.095978 31 C 4.530114 6.858609 6.612029 11.486149 7.766587 32 H 6.769401 7.957517 7.055235 8.848934 7.132066 33 H 5.741950 7.651910 7.229656 11.266972 8.081214 34 H 2.453673 4.203966 3.189468 7.101991 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789722 6.929755 42 H 7.639266 10.054106 9.632433 13.940127 10.624544 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392230 5.164233 5.014750 9.866613 6.127694 45 H 2.565421 3.951446 3.545407 8.112937 4.480138 46 H 2.769609 4.794692 4.199920 8.596335 5.102760 47 H 2.685559 4.465640 4.390919 9.442422 5.585125 48 H 3.436811 5.699333 5.407597 10.257422 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076682 9.033579 7.932784 6.724823 27 C 8.709876 9.618349 9.377317 8.163369 7.079392 28 C 10.090010 11.000056 10.736937 9.502251 8.441016 29 C 10.843800 11.852828 11.716165 10.536993 9.395253 30 C 10.318879 11.426601 11.451797 10.367489 9.138366 31 C 8.964750 10.095009 10.179224 9.145859 7.886331 32 H 7.897602 8.335315 8.060477 7.304308 6.809257 33 H 9.087474 10.043664 10.099958 9.205125 8.157496 34 H 5.115475 6.004644 5.847294 4.733858 3.548317 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929028 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067206 8.694537 7.427780 6.444697 42 H 11.920676 12.919053 12.754172 11.554663 10.434252 43 H 11.041206 12.201034 12.310002 11.272535 10.010947 44 H 7.082606 8.235386 8.546611 7.776899 6.547512 45 H 5.411783 6.506786 6.803250 6.090268 4.907011 46 H 6.456051 7.444777 7.324459 6.170515 4.939508 47 H 6.779976 7.937464 8.092208 7.129678 5.816567 48 H 7.837408 8.941977 8.944485 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631281 6.456303 7.219592 7.227887 33 H 3.152503 3.658031 4.063073 4.065659 3.606341 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308864 8.321405 9.603042 10.028558 9.212133 37 H 8.334643 9.148362 10.513990 11.153664 10.504663 38 H 10.052122 10.639400 12.022775 12.845450 12.372776 39 H 8.157762 8.204707 9.491508 10.619037 10.590731 40 H 5.910526 6.148716 7.488521 8.492633 8.328170 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912103 4.966477 4.032634 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319627 3.649801 4.730401 5.436790 5.220571 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990299 4.953297 0.000000 35 H 2.825546 7.126417 4.792961 3.492464 0.000000 36 H 7.857273 8.765730 8.580913 5.244062 5.209954 37 H 9.128965 8.358072 9.264625 5.643369 6.806759 38 H 11.025924 9.087140 10.880720 7.026863 8.932871 39 H 9.444496 7.352804 9.477937 5.018001 8.082225 40 H 7.134391 6.450946 7.574951 2.764732 5.631653 41 H 3.363251 5.289460 4.212910 3.180145 4.519881 42 H 3.383837 8.000954 4.830060 6.932881 6.050256 43 H 2.132238 8.015207 4.114577 6.555060 4.560111 44 H 2.794211 5.157317 2.689423 3.641584 2.568126 45 H 4.096458 4.594620 3.789563 2.556006 3.026351 46 H 4.243848 7.403124 6.244656 2.663196 3.059891 47 H 4.431886 8.588539 6.842332 3.894755 2.516294 48 H 3.073290 7.889844 5.746787 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822787 10.110555 7.366433 5.468133 42 H 11.089902 12.235979 13.916818 11.595874 9.511464 43 H 9.717339 11.142989 13.115250 11.548794 9.243332 44 H 6.059924 7.092769 9.040066 8.291412 6.109525 45 H 4.859934 5.513393 7.323182 6.660641 4.598743 46 H 5.802605 6.887154 8.469310 6.397206 4.059795 47 H 5.352926 6.961943 8.866383 7.548845 5.158659 48 H 6.692604 8.111356 9.929701 8.104586 5.718515 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491021 6.391100 6.054253 4.763602 4.407403 47 H 4.894164 6.874333 5.987933 4.915778 4.826605 48 H 3.557144 5.135882 4.550701 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795419817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000217 0.000000147 -0.000000159 2 9 0.000000226 0.000000595 0.000000315 3 9 0.000000174 0.000000697 0.000000180 4 8 0.000000022 0.000000096 -0.000000002 5 7 0.000000160 -0.000000014 0.000000423 6 7 0.000000261 -0.000000245 0.000000471 7 7 0.000000320 -0.000000065 0.000000727 8 7 -0.000000167 -0.000000202 0.000000011 9 7 -0.000000361 -0.000001369 -0.000000497 10 6 0.000000239 -0.000000217 0.000000523 11 6 0.000000397 0.000000122 0.000000514 12 6 0.000000110 0.000000050 0.000000279 13 6 0.000000115 0.000000270 0.000000113 14 6 0.000000015 0.000000299 -0.000000129 15 6 -0.000000063 0.000000434 -0.000000276 16 6 0.000000042 0.000000050 -0.000000046 17 6 0.000000001 -0.000000212 -0.000000247 18 6 -0.000000089 -0.000000215 -0.000000418 19 6 -0.000000710 -0.000000936 -0.000000799 20 6 -0.000000259 -0.000000461 -0.000000408 21 6 -0.000000225 -0.000000660 -0.000000365 22 6 -0.000000162 -0.000000920 -0.000000429 23 6 -0.000000278 -0.000000954 -0.000000388 24 6 -0.000000390 -0.000000741 -0.000000346 25 6 -0.000000289 -0.000000526 -0.000000345 26 6 0.000000128 0.000000437 0.000000183 27 6 0.000000158 0.000000472 0.000000124 28 6 0.000000183 0.000000683 0.000000195 29 6 0.000000265 0.000000840 0.000000320 30 6 0.000000292 0.000000807 0.000000334 31 6 0.000000206 0.000000635 0.000000252 32 1 0.000000235 -0.000000396 0.000000587 33 1 0.000000369 0.000000246 0.000000641 34 1 -0.000000059 -0.000000038 -0.000000069 35 1 0.000000034 0.000000431 0.000000013 36 1 -0.000000213 -0.000000276 -0.000000284 37 1 -0.000000233 -0.000000614 -0.000000282 38 1 -0.000000339 -0.000000980 -0.000000444 39 1 -0.000000398 -0.000000760 -0.000000509 40 1 -0.000000264 -0.000000395 -0.000000353 41 1 0.000000077 0.000000349 0.000000060 42 1 0.000000310 0.000000988 0.000000370 43 1 0.000000336 0.000000933 0.000000426 44 1 0.000000214 0.000000205 0.000000377 45 1 0.000000125 -0.000000060 0.000000238 46 1 -0.000000129 0.000000358 -0.000000323 47 1 -0.000000138 0.000000495 -0.000000356 48 1 -0.000000030 0.000000620 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000075 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -3.00D-11 DEPred=-1.12D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00302 0.00372 0.00526 0.00785 Eigenvalues --- 0.00983 0.01093 0.01229 0.01449 0.01649 Eigenvalues --- 0.01813 0.01889 0.02025 0.02112 0.02124 Eigenvalues --- 0.02175 0.02187 0.02212 0.02221 0.02223 Eigenvalues --- 0.02235 0.02241 0.02250 0.02258 0.02265 Eigenvalues --- 0.02279 0.02295 0.02300 0.02333 0.02390 Eigenvalues --- 0.02444 0.02502 0.02628 0.03276 0.04382 Eigenvalues --- 0.04654 0.04946 0.05127 0.05359 0.05521 Eigenvalues --- 0.05609 0.05973 0.06657 0.06880 0.06928 Eigenvalues --- 0.07373 0.08442 0.08610 0.09556 0.12694 Eigenvalues --- 0.15046 0.15556 0.15666 0.15915 0.15980 Eigenvalues --- 0.15996 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16040 0.16190 0.17184 0.17563 Eigenvalues --- 0.18994 0.19333 0.20865 0.22030 0.22048 Eigenvalues --- 0.22630 0.22947 0.23214 0.23432 0.23778 Eigenvalues --- 0.24112 0.24455 0.24823 0.24835 0.24992 Eigenvalues --- 0.25009 0.25239 0.25785 0.25934 0.26518 Eigenvalues --- 0.27615 0.28994 0.29594 0.30331 0.30439 Eigenvalues --- 0.32846 0.33847 0.33999 0.34510 0.34685 Eigenvalues --- 0.34727 0.34941 0.35000 0.35224 0.35483 Eigenvalues --- 0.35531 0.35570 0.35599 0.35601 0.35645 Eigenvalues --- 0.35837 0.36002 0.36121 0.36261 0.36517 Eigenvalues --- 0.38584 0.40239 0.40395 0.42420 0.42689 Eigenvalues --- 0.43261 0.43552 0.45856 0.46090 0.46707 Eigenvalues --- 0.46821 0.47099 0.47321 0.47750 0.47932 Eigenvalues --- 0.48439 0.48874 0.49676 0.51610 0.52068 Eigenvalues --- 0.52588 0.53167 0.53929 0.55637 0.59876 Eigenvalues --- 0.64595 0.66890 1.30151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.37714451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45260465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00001 0.00001 3.11370 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 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-0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.91503 0.00000 0.00000 -0.00000 -0.00000 0.91503 D31 3.03146 -0.00000 0.00000 -0.00000 -0.00000 3.03146 D32 -1.13341 0.00000 0.00000 -0.00000 -0.00000 -1.13341 D33 3.04279 0.00000 0.00000 0.00000 0.00000 3.04279 D34 -1.12397 0.00000 0.00000 0.00000 0.00000 -1.12397 D35 0.99435 0.00000 0.00000 0.00000 0.00000 0.99435 D36 -1.14985 -0.00000 0.00000 0.00000 0.00000 -1.14985 D37 0.96659 -0.00000 0.00000 0.00000 0.00000 0.96659 D38 3.08490 -0.00000 0.00000 0.00000 0.00000 3.08490 D39 -1.04973 -0.00000 0.00000 0.00000 0.00000 -1.04973 D40 1.08010 0.00000 0.00000 0.00000 0.00000 1.08011 D41 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D42 3.12194 -0.00000 0.00000 0.00000 0.00000 3.12195 D43 -1.03140 0.00000 0.00000 0.00000 0.00000 -1.03140 D44 1.03382 -0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 0.00000 0.00000 0.00000 0.00000 1.01217 D46 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D47 -1.07596 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.208703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976131 7.927277 6.670280 2 9 0 -1.999787 10.813977 2.821638 3 9 0 2.357999 9.390883 -0.063527 4 8 0 1.085916 8.421965 4.459204 5 7 0 1.126907 11.192021 5.092791 6 7 0 2.131384 10.913722 5.954355 7 7 0 2.718886 12.602325 4.577009 8 7 0 -0.490003 7.382029 6.489531 9 7 0 3.765237 4.253726 11.995086 10 6 0 3.058243 11.782599 5.605705 11 6 0 1.499044 12.197953 4.282332 12 6 0 -0.103100 10.428073 5.111494 13 6 0 -0.055681 9.191853 4.174608 14 6 0 -1.349049 8.335750 4.370746 15 6 0 -1.361802 7.112859 3.442862 16 6 0 -1.474879 7.878243 5.800911 17 6 0 -2.192339 7.232049 8.032924 18 6 0 -0.872886 7.015633 7.765425 19 6 0 2.983644 4.723202 11.282506 20 6 0 0.122264 6.433583 8.683379 21 6 0 -0.113941 6.374972 10.060934 22 6 0 0.817864 5.813086 10.915502 23 6 0 2.013633 5.304218 10.400051 24 6 0 2.264796 5.365266 9.026979 25 6 0 1.323964 5.926323 8.180224 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173760 9.302391 1.959475 28 6 0 1.274979 9.743795 0.651903 29 6 0 0.308097 10.531841 0.054439 30 6 0 -0.803974 10.887740 0.806869 31 6 0 -0.902306 10.445324 2.112528 32 1 0 4.010740 11.832292 6.114303 33 1 0 0.857128 12.599588 3.511679 34 1 0 0.928659 7.988721 5.319976 35 1 0 -2.207870 8.968101 4.136636 36 1 0 -2.742461 7.007137 8.933766 37 1 0 -1.027033 6.786722 10.475330 38 1 0 0.628498 5.773590 11.981775 39 1 0 3.192713 4.971317 8.629068 40 1 0 1.513636 5.968860 7.114990 41 1 0 1.952172 8.688746 2.391546 42 1 0 0.426752 10.856158 -0.972140 43 1 0 -1.595485 11.502497 0.395458 44 1 0 -0.928343 11.083137 4.832848 45 1 0 -0.246562 10.104541 6.141776 46 1 0 -0.475953 6.499781 3.616253 47 1 0 -2.249446 6.504236 3.627343 48 1 0 -1.371519 7.421334 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651215 4.233782 4.797092 0.000000 5 N 5.475577 3.882946 5.598866 2.841888 0.000000 6 N 5.959708 5.185599 6.211706 3.088257 1.352301 7 N 7.659706 5.342789 5.654925 4.489531 2.188467 8 N 2.551626 5.245107 7.422209 2.772583 4.368217 9 N 9.343157 12.665881 13.182597 9.019007 10.136193 10 C 7.239510 5.854308 6.192805 4.061823 2.083728 11 C 6.630849 4.036191 5.244420 3.802637 1.344332 12 C 4.115593 2.998297 5.823540 2.421510 1.448062 13 C 4.044324 2.870777 4.881317 1.406047 2.498449 14 C 2.846420 2.994128 5.875227 2.438096 3.848375 15 C 3.699400 3.806733 5.596524 2.956016 5.055245 16 C 1.735502 4.215463 7.167333 2.941680 4.272218 17 C 1.718857 6.326514 9.535128 4.993429 5.945011 18 C 2.540487 6.335483 8.796188 4.092160 5.346435 19 C 8.188873 11.555017 12.284590 7.989973 9.143614 20 C 3.985440 7.619117 9.500132 4.767173 6.045193 21 C 4.700884 8.698768 10.849466 6.083519 7.030370 22 C 6.073393 9.922635 11.649537 6.968635 7.932995 23 C 6.759392 10.193004 11.238590 6.773084 7.976185 24 C 6.291681 9.294158 9.942414 5.621186 7.122058 25 C 4.977405 7.978153 9.001769 4.486745 6.107262 26 C 5.270899 2.370839 3.620097 2.358620 3.018030 27 C 6.426836 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831938 3.614321 2.348999 4.945557 5.146967 30 C 6.918251 2.344078 3.605030 4.794922 4.710627 31 C 5.604857 1.357647 4.059144 3.681562 3.682014 32 H 8.023380 6.928567 6.845263 4.787931 3.125689 33 H 6.819174 3.438972 5.032942 4.289836 2.133996 34 H 4.132129 4.774889 5.743795 0.976401 3.217459 35 H 2.844801 2.275912 6.218301 3.354302 4.120775 36 H 2.454511 7.238902 10.613587 6.056394 6.873016 37 H 4.424732 8.703104 11.371350 6.582731 7.281335 38 H 6.770797 10.780607 12.695089 7.988253 8.778719 39 H 7.115419 9.737811 9.787264 5.808040 7.447816 40 H 4.918452 7.365607 7.997143 3.640585 5.614290 41 H 6.570812 4.507722 2.585552 2.257605 3.774145 42 H 8.863664 4.503623 2.588884 5.988262 6.114442 43 H 7.352672 2.554187 4.505509 5.761391 5.438083 44 H 4.186771 2.294647 6.135003 3.358376 2.074482 45 H 3.531338 3.821048 6.767483 2.727198 2.041910 46 H 4.197108 4.643896 5.470881 2.616255 5.173629 47 H 3.436943 4.391509 6.571438 3.936281 5.960085 48 H 4.593336 3.476459 4.882475 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430682 6.419206 0.000000 9 N 9.138679 11.217033 7.629186 0.000000 10 C 1.317411 1.358429 5.721558 9.899897 0.000000 11 C 2.201082 1.318472 5.658724 11.301900 2.086848 12 C 2.437045 3.602312 3.365570 10.023494 3.474633 13 C 3.303874 4.414915 2.970348 10.007217 4.296106 14 C 4.611634 5.898670 2.477256 10.047358 5.729757 15 C 5.740775 6.933437 3.180358 10.373124 6.783890 16 C 4.716228 6.434482 1.300156 8.886154 5.985925 17 C 6.047293 8.056262 2.302716 7.749958 7.359858 18 C 5.244112 7.367358 1.381575 6.857868 6.545391 19 C 8.212069 10.349608 6.489083 1.157180 9.059069 20 C 5.617453 7.852267 2.467263 5.384277 6.834034 21 C 6.519641 8.768025 3.729678 4.825832 7.691180 22 C 7.235661 9.480725 4.874557 3.504870 8.297489 23 C 7.158535 9.363097 5.087009 2.591483 8.126893 24 C 6.343830 8.507847 4.253809 3.506637 7.315521 25 C 5.520921 7.713493 2.875413 4.828102 6.628110 26 C 4.036653 4.379926 4.430533 11.347600 4.669417 27 C 4.412765 4.486476 5.193969 11.529019 4.795592 28 C 5.497103 5.065818 6.539954 12.845623 5.645963 29 C 6.187019 5.527427 7.208931 13.926435 6.320146 30 C 5.925674 5.437307 6.684402 13.786371 6.224654 31 C 4.917551 4.882557 5.358351 12.561322 5.447618 32 H 2.097935 2.150607 6.340531 9.595756 1.080922 33 H 3.229944 2.145013 6.156727 12.250662 3.146001 34 H 3.225618 5.004224 1.936114 8.158030 4.360078 35 H 5.091038 6.137951 3.317048 10.938856 6.149107 36 H 6.920453 8.950630 3.344906 7.700850 8.217616 37 H 6.888175 9.090839 4.065634 5.629528 8.084648 38 H 8.062842 10.287464 5.831197 3.485584 9.092091 39 H 6.602476 8.653091 4.894032 3.488954 7.453347 40 H 5.116673 7.203946 2.530379 5.641519 6.201880 41 H 4.204311 4.547549 4.946232 10.732408 4.596317 42 H 7.133401 6.252682 8.281699 14.929385 7.145003 43 H 6.718448 6.108092 7.438956 14.691269 6.991588 44 H 3.263190 3.959251 4.078595 10.952999 4.120609 45 H 2.518834 4.181065 2.755408 9.197163 3.744995 46 H 5.634519 6.954934 3.005709 9.655946 6.660077 47 H 6.637033 7.922934 3.472503 10.548001 7.742518 48 H 6.093254 6.951987 4.187384 11.338391 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976358 2.526767 1.506824 2.481732 17 C 7.235568 4.807727 4.826255 3.916739 4.666119 18 C 6.679403 4.390976 4.277584 3.673321 4.351211 19 C 10.347868 8.952929 8.929085 8.921612 9.276496 20 C 7.381916 5.363310 5.288547 4.937793 5.488796 21 C 8.360685 6.397241 6.525875 6.143971 6.774991 22 C 9.231980 7.472133 7.590704 7.341197 7.891812 23 C 9.231190 7.661807 7.625740 7.539916 7.941487 24 C 8.353662 6.824219 6.600976 6.600315 6.883942 25 C 7.386308 5.631995 5.349025 5.240464 5.573491 26 C 3.311771 2.515201 1.525466 2.537185 2.999013 27 C 3.726360 3.582284 2.535855 3.621214 3.663818 28 C 4.387836 4.717551 3.805883 4.764232 4.654448 29 C 4.697804 5.074806 4.347837 5.118540 5.095037 30 C 4.370285 4.385466 3.844169 4.417123 4.637818 31 C 3.680522 3.103680 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222080 6.632732 7.633731 33 H 1.080404 2.863027 3.589618 4.877041 5.918833 34 H 4.372605 2.656771 1.930886 2.491872 3.088188 35 H 4.918778 2.740789 2.164122 1.091901 2.153851 36 H 8.159091 5.768777 5.885691 4.952571 5.662810 37 H 8.603238 6.548574 6.813756 6.306277 7.047981 38 H 10.065372 8.330679 8.550116 8.270618 8.869496 39 H 8.601563 7.280927 6.943141 7.076745 7.226793 40 H 6.842935 5.149020 4.636408 4.618226 4.802229 41 H 4.011848 3.827207 2.732014 3.865216 3.817212 42 H 5.528082 6.121650 5.430623 6.168659 6.058337 43 H 5.016727 5.061877 4.689568 5.088411 5.348850 44 H 2.727286 1.089852 2.184439 2.817564 4.228836 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067408 4.219745 2.781302 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172050 1.091955 48 H 5.883350 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452171 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933465 3.763015 2.452833 2.418638 25 C 4.159885 3.753799 2.486927 3.718359 1.398057 26 C 3.869732 6.254621 5.764734 10.297678 6.772067 27 C 4.878536 7.245946 6.567121 10.543414 7.385566 28 C 6.128155 8.532914 7.915705 11.880051 8.763039 29 C 6.575904 8.988716 8.556736 12.921622 9.554519 30 C 5.869211 8.216295 7.963633 12.731322 9.095978 31 C 4.530112 6.858601 6.612026 11.486157 7.766588 32 H 6.769397 7.957483 7.055226 8.848978 7.132072 33 H 5.741946 7.651888 7.229652 11.267000 8.081220 34 H 2.453671 4.203959 3.189465 7.101996 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821014 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183454 5.870696 4.631868 2.673201 3.401298 40 H 3.782032 4.021505 2.685943 4.591381 2.147494 41 H 4.901567 7.150110 6.297526 9.789722 6.929753 42 H 7.639266 10.054102 9.632431 13.940129 10.624543 43 H 6.509123 8.770624 8.658551 13.618189 9.865808 44 H 3.392226 5.164209 5.014745 9.866636 6.127700 45 H 2.565416 3.951418 3.545402 8.112962 4.480146 46 H 2.769610 4.794703 4.199914 8.596306 5.102745 47 H 2.685562 4.465660 4.390918 9.442396 5.585113 48 H 3.436812 5.699344 5.407594 10.257400 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036389 9.076668 9.033583 7.932808 6.724848 27 C 8.709856 9.618333 9.377319 8.163390 7.079415 28 C 10.089991 11.000040 10.736938 9.502271 8.441037 29 C 10.843781 11.852813 11.716167 10.537013 9.395273 30 C 10.318862 11.426588 11.451802 10.367511 9.138388 31 C 8.964733 10.094997 10.179230 9.145882 7.886354 32 H 7.897546 8.335274 8.060510 7.304412 6.809351 33 H 9.087439 10.043642 10.099980 9.205188 8.157556 34 H 5.115455 6.004629 5.847297 4.733883 3.548347 35 H 6.797511 8.066114 8.394968 7.543250 6.170646 36 H 2.929037 4.246051 5.260262 5.270394 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272960 9.067187 8.694536 7.427801 6.444720 42 H 11.920657 12.919038 12.754174 11.554682 10.434271 43 H 11.041191 12.201023 12.310007 11.272557 10.010968 44 H 7.082580 8.235371 8.546630 7.776948 6.547560 45 H 5.411753 6.506769 6.803271 6.090324 4.907069 46 H 6.456046 7.444766 7.324433 6.170477 4.939472 47 H 6.779983 7.937464 8.092185 7.129635 5.816525 48 H 7.837404 8.941968 8.944466 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640688 5.631293 6.456316 7.219604 7.227898 33 H 3.152497 3.658019 4.063062 4.065652 3.606339 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308856 8.321401 9.603039 10.028553 9.212125 37 H 8.334607 9.148326 10.513955 11.153629 10.504629 38 H 10.052097 10.639373 12.022747 12.845425 12.372753 39 H 8.157801 8.204746 9.491544 10.619072 10.590768 40 H 5.910573 6.148762 7.488563 8.492672 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009144 4.725441 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486595 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990312 4.953297 0.000000 35 H 2.825544 7.126420 4.792962 3.492463 0.000000 36 H 7.857263 8.765684 8.580885 5.244055 5.209954 37 H 9.128931 8.357960 9.264551 5.643333 6.806749 38 H 11.025901 9.087060 10.880673 7.026839 8.932865 39 H 9.444534 7.352972 9.478035 5.018043 8.082235 40 H 7.134433 6.451103 7.575051 2.764798 5.631664 41 H 3.363251 5.289471 4.212897 3.180144 4.519881 42 H 3.383837 8.000967 4.830052 6.932880 6.050255 43 H 2.132238 8.015217 4.114578 6.555059 4.560109 44 H 2.794213 5.157315 2.689427 3.641588 2.568128 45 H 4.096459 4.594616 3.789564 2.556012 3.026353 46 H 4.243852 7.403131 6.244653 2.663184 3.059891 47 H 4.431887 8.588543 6.842331 3.894747 2.516294 48 H 3.073293 7.889851 5.746785 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282013 4.950821 4.296449 0.000000 40 H 4.743452 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822750 10.110526 7.366472 5.468182 42 H 11.089898 12.235945 13.916792 11.595908 9.511501 43 H 9.717331 11.142957 13.115228 11.548830 9.243369 44 H 6.059895 7.092709 9.040033 8.291485 6.109604 45 H 4.859901 5.513325 7.323145 6.660723 4.598837 46 H 5.802620 6.887158 8.469304 6.397157 4.059741 47 H 5.352952 6.961969 8.866393 7.548787 5.158594 48 H 6.692618 8.111359 9.929696 8.104552 5.718480 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965374 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770809 0.000000 46 H 3.491027 6.391107 6.054258 4.763603 4.407401 47 H 4.894166 6.874336 5.987934 4.915779 4.826604 48 H 3.557144 5.135887 4.550705 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792544007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000011 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3151 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000076 -0.000000074 2 9 0.000000338 0.000000570 0.000000286 3 9 0.000000336 0.000000635 0.000000050 4 8 0.000000123 -0.000000037 0.000000104 5 7 0.000000138 0.000000286 0.000000374 6 7 0.000000172 -0.000000104 0.000000584 7 7 0.000000349 0.000000260 0.000000922 8 7 -0.000000333 0.000000144 -0.000000593 9 7 -0.000000618 -0.000001187 -0.000000751 10 6 0.000000354 -0.000000570 0.000000264 11 6 0.000000191 -0.000000423 0.000000602 12 6 0.000000291 -0.000000108 0.000000179 13 6 -0.000000254 0.000000444 -0.000000020 14 6 0.000000087 0.000000312 0.000000016 15 6 -0.000000115 0.000000578 -0.000000155 16 6 0.000000360 -0.000000054 -0.000000075 17 6 -0.000000353 -0.000000175 -0.000000315 18 6 -0.000000162 -0.000000296 -0.000000048 19 6 -0.000000193 -0.000001274 -0.000000296 20 6 -0.000000192 -0.000000509 -0.000000266 21 6 -0.000000261 -0.000000678 -0.000000359 22 6 -0.000000350 -0.000000906 -0.000000526 23 6 -0.000000371 -0.000000885 -0.000000479 24 6 -0.000000344 -0.000000658 -0.000000393 25 6 -0.000000265 -0.000000501 -0.000000429 26 6 0.000000113 0.000000453 0.000000189 27 6 0.000000262 0.000000420 0.000000078 28 6 -0.000000110 0.000000737 0.000000480 29 6 0.000000381 0.000000840 0.000000161 30 6 0.000000335 0.000000790 0.000000370 31 6 0.000000117 0.000000665 0.000000390 32 1 0.000000286 -0.000000373 0.000000576 33 1 0.000000386 0.000000333 0.000000610 34 1 0.000000033 -0.000000091 -0.000000049 35 1 0.000000031 0.000000442 0.000000011 36 1 -0.000000179 -0.000000292 -0.000000297 37 1 -0.000000257 -0.000000709 -0.000000284 38 1 -0.000000367 -0.000001064 -0.000000395 39 1 -0.000000321 -0.000000694 -0.000000504 40 1 -0.000000208 -0.000000303 -0.000000413 41 1 0.000000045 0.000000367 0.000000014 42 1 0.000000288 0.000000988 0.000000386 43 1 0.000000318 0.000000949 0.000000430 44 1 0.000000169 0.000000243 0.000000293 45 1 0.000000120 -0.000000038 0.000000280 46 1 -0.000000114 0.000000343 -0.000000333 47 1 -0.000000127 0.000000468 -0.000000365 48 1 -0.000000016 0.000000584 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000430 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 0.000000078 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= 6.09D-11 DEPred=-4.21D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00311 0.00344 0.00386 0.00788 Eigenvalues --- 0.00982 0.01046 0.01164 0.01485 0.01652 Eigenvalues --- 0.01813 0.01890 0.02026 0.02113 0.02125 Eigenvalues --- 0.02175 0.02188 0.02212 0.02221 0.02228 Eigenvalues --- 0.02235 0.02240 0.02252 0.02261 0.02265 Eigenvalues --- 0.02282 0.02295 0.02301 0.02333 0.02380 Eigenvalues --- 0.02442 0.02502 0.02629 0.03278 0.04326 Eigenvalues --- 0.04659 0.05021 0.05131 0.05382 0.05521 Eigenvalues --- 0.05609 0.05974 0.06657 0.06852 0.07196 Eigenvalues --- 0.07522 0.08438 0.08634 0.09551 0.12726 Eigenvalues --- 0.14936 0.15552 0.15736 0.15941 0.15983 Eigenvalues --- 0.15998 0.16001 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16041 0.16209 0.17209 0.17669 Eigenvalues --- 0.19001 0.19352 0.20709 0.21905 0.22037 Eigenvalues --- 0.22513 0.22974 0.23327 0.23450 0.23800 Eigenvalues --- 0.24145 0.24486 0.24825 0.24921 0.24995 Eigenvalues --- 0.25013 0.25256 0.25781 0.25946 0.26616 Eigenvalues --- 0.27699 0.29073 0.29594 0.30326 0.30579 Eigenvalues --- 0.32859 0.33765 0.34066 0.34515 0.34690 Eigenvalues --- 0.34727 0.34948 0.35021 0.35232 0.35483 Eigenvalues --- 0.35532 0.35567 0.35595 0.35609 0.35651 Eigenvalues --- 0.35856 0.35999 0.36160 0.36239 0.36442 Eigenvalues --- 0.38659 0.40186 0.40405 0.42409 0.42705 Eigenvalues --- 0.43289 0.43513 0.45595 0.46091 0.46686 Eigenvalues --- 0.46784 0.47063 0.47344 0.47787 0.47889 Eigenvalues --- 0.48442 0.48862 0.49712 0.51617 0.52031 Eigenvalues --- 0.52583 0.53157 0.53946 0.55648 0.59836 Eigenvalues --- 0.64846 0.66897 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.09478777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58434 0.41566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 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D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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 0.000018 0.000004 NO Predicted change in Energy=-2.312945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927265 6.670277 2 9 0 -1.999782 10.813985 2.821644 3 9 0 2.357991 9.390875 -0.063531 4 8 0 1.085913 8.421958 4.459202 5 7 0 1.126914 11.192016 5.092790 6 7 0 2.131396 10.913709 5.954347 7 7 0 2.718897 12.602314 4.577003 8 7 0 -0.490005 7.382034 6.489534 9 7 0 3.765243 4.253746 11.995091 10 6 0 3.058257 11.782582 5.605693 11 6 0 1.499052 12.197947 4.282331 12 6 0 -0.103095 10.428071 5.111495 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349052 8.335754 4.370748 15 6 0 -1.361812 7.112865 3.442862 16 6 0 -1.474881 7.878244 5.800912 17 6 0 -2.192345 7.232036 8.032920 18 6 0 -0.872890 7.015630 7.765425 19 6 0 2.983648 4.723217 11.282511 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113957 6.374946 10.060931 22 6 0 0.817850 5.813065 10.915500 23 6 0 2.013635 5.304228 10.400054 24 6 0 2.264811 5.365303 9.026987 25 6 0 1.323977 5.926355 8.180230 26 6 0 0.064276 9.651574 2.725018 27 6 0 1.173756 9.302386 1.959473 28 6 0 1.274974 9.743791 0.651902 29 6 0 0.308095 10.531842 0.054440 30 6 0 -0.803973 10.887745 0.806873 31 6 0 -0.902305 10.445328 2.112531 32 1 0 4.010757 11.832270 6.114286 33 1 0 0.857133 12.599588 3.511683 34 1 0 0.928658 7.988718 5.319976 35 1 0 -2.207871 8.968108 4.136641 36 1 0 -2.742469 7.007118 8.933759 37 1 0 -1.027061 6.786670 10.475325 38 1 0 0.628474 5.773547 11.981771 39 1 0 3.192739 4.971379 8.629079 40 1 0 1.513660 5.968913 7.114998 41 1 0 1.952166 8.688738 2.391542 42 1 0 0.426749 10.856159 -0.972139 43 1 0 -1.595482 11.502506 0.395464 44 1 0 -0.928336 11.083138 4.832851 45 1 0 -0.246556 10.104540 6.141777 46 1 0 -0.475965 6.499783 3.616251 47 1 0 -2.249457 6.504245 3.627345 48 1 0 -1.371530 7.421341 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651218 4.233782 4.797093 0.000000 5 N 5.475591 3.882943 5.598867 2.841889 0.000000 6 N 5.959723 5.185596 6.211701 3.088254 1.352301 7 N 7.659719 5.342784 5.654923 4.489531 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368213 9 N 9.343158 12.665875 13.182596 9.019004 10.136180 10 C 7.239525 5.854304 6.192798 4.061819 2.083728 11 C 6.630861 4.036186 5.244421 3.802638 1.344331 12 C 4.115605 2.998295 5.823540 2.421511 1.448062 13 C 4.044329 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699391 3.806732 5.596522 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941680 4.272220 17 C 1.718857 6.326519 9.535128 4.993431 5.945022 18 C 2.540487 6.335484 8.796188 4.092161 5.346437 19 C 8.188874 11.555012 12.284590 7.989971 9.143602 20 C 3.985441 7.619116 9.500132 4.767173 6.045191 21 C 4.700884 8.698775 10.849474 6.083528 7.030387 22 C 6.073393 9.922639 11.649544 6.968642 7.933006 23 C 6.759393 10.193000 11.238589 6.773082 7.976176 24 C 6.291682 9.294147 9.942405 5.621174 7.122029 25 C 4.977407 7.978142 9.001760 4.486731 6.107234 26 C 5.270903 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918254 2.344078 3.605030 4.794922 4.710625 31 C 5.604861 1.357647 4.059144 3.681562 3.682012 32 H 8.023396 6.928563 6.845252 4.787926 3.125689 33 H 6.819185 3.438968 5.032949 4.289840 2.133996 34 H 4.132132 4.774889 5.743796 0.976401 3.217458 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238907 10.613587 6.056397 6.873030 37 H 4.424731 8.703119 11.371365 6.582747 7.281371 38 H 6.770796 10.780615 12.695101 7.988265 8.778741 39 H 7.115420 9.737794 9.787248 5.808019 7.447771 40 H 4.918455 7.365589 7.997125 3.640557 5.614241 41 H 6.570813 4.507722 2.585552 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352675 2.554187 4.505509 5.761391 5.438080 44 H 4.186784 2.294645 6.135002 3.358376 2.074482 45 H 3.531353 3.821047 6.767484 2.727199 2.041910 46 H 4.197099 4.643895 5.470879 2.616255 5.173629 47 H 3.436930 4.391509 6.571437 3.936281 5.960085 48 H 4.593329 3.476458 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138663 11.217017 7.629187 0.000000 10 C 1.317411 1.358429 5.721553 9.899880 0.000000 11 C 2.201082 1.318472 5.658720 11.301886 2.086848 12 C 2.437045 3.602312 3.365566 10.023484 3.474633 13 C 3.303872 4.414914 2.970346 10.007213 4.296103 14 C 4.611633 5.898669 2.477256 10.047359 5.729755 15 C 5.740773 6.933435 3.180363 10.373132 6.783886 16 C 4.716230 6.434483 1.300156 8.886155 5.985926 17 C 6.047306 8.056274 2.302716 7.749959 7.359872 18 C 5.244116 7.367361 1.381575 6.857868 6.545395 19 C 8.212055 10.349594 6.489083 1.157180 9.059054 20 C 5.617451 7.852266 2.467263 5.384278 6.834033 21 C 6.519663 8.768047 3.729681 4.825832 7.691204 22 C 7.235676 9.480740 4.874559 3.504871 8.297506 23 C 7.158524 9.363087 5.087009 2.591483 8.126882 24 C 6.343794 8.507813 4.253808 3.506637 7.315482 25 C 5.520886 7.713461 2.875411 4.828102 6.628074 26 C 4.036648 4.379923 4.430532 11.347597 4.669411 27 C 4.412760 4.486474 5.193968 11.529016 4.795585 28 C 5.497098 5.065815 6.539954 12.845621 5.645955 29 C 6.187014 5.527422 7.208931 13.926432 6.320138 30 C 5.925669 5.437301 6.684401 13.786367 6.224647 31 C 4.917547 4.882552 5.358350 12.561317 5.447612 32 H 2.097936 2.150607 6.340526 9.595738 1.080922 33 H 3.229944 2.145012 6.156724 12.250649 3.146001 34 H 3.225613 5.004222 1.936114 8.158027 4.360073 35 H 5.091037 6.137949 3.317047 10.938855 6.149104 36 H 6.920470 8.950646 3.344906 7.700853 8.217634 37 H 6.888217 9.090881 4.065638 5.629527 8.084694 38 H 8.062870 10.287493 5.831200 3.485584 9.092124 39 H 6.602419 8.653035 4.894029 3.488954 7.453284 40 H 5.116612 7.203890 2.530374 5.641518 6.201817 41 H 4.204307 4.547548 4.946232 10.732407 4.596311 42 H 7.133396 6.252677 8.281699 14.929382 7.144995 43 H 6.718443 6.108086 7.438955 14.691265 6.991582 44 H 3.263191 3.959250 4.078591 10.952989 4.120610 45 H 2.518837 4.181065 2.755402 9.197152 3.744997 46 H 5.634516 6.954932 3.005715 9.655957 6.660073 47 H 6.637032 7.922932 3.472508 10.548011 7.742515 48 H 6.093252 6.951985 4.187388 11.338399 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459872 2.976359 2.526768 1.506824 2.481731 17 C 7.235578 4.807736 4.826259 3.916739 4.666114 18 C 6.679405 4.390977 4.277585 3.673321 4.351212 19 C 10.347856 8.952920 8.929082 8.921613 9.276504 20 C 7.381914 5.363308 5.288546 4.937794 5.488799 21 C 8.360703 6.397254 6.525883 6.143974 6.774991 22 C 9.231992 7.472141 7.590710 7.341199 7.891814 23 C 9.231181 7.661799 7.625737 7.539917 7.941494 24 C 8.353632 6.824197 6.600965 6.600314 6.883953 25 C 7.386280 5.631972 5.349012 5.240462 5.573502 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726360 3.582284 2.535855 3.621213 3.663817 28 C 4.387836 4.717551 3.805883 4.764231 4.654447 29 C 4.697802 5.074806 4.347838 5.118540 5.095036 30 C 4.370282 4.385465 3.844169 4.417123 4.637817 31 C 3.680518 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918834 34 H 4.372604 2.656769 1.930886 2.491873 3.088192 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159104 5.768788 5.885695 4.952570 5.662803 37 H 8.603274 6.548601 6.813773 6.306282 7.047978 38 H 10.065395 8.330694 8.550126 8.270621 8.869496 39 H 8.601516 7.280893 6.943122 7.076742 7.226807 40 H 6.842886 5.148982 4.636385 4.618222 4.802244 41 H 4.011850 3.827208 2.732014 3.865216 3.817211 42 H 5.528081 6.121650 5.430623 6.168659 6.058336 43 H 5.016723 5.061875 4.689567 5.088411 5.348850 44 H 2.727284 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452833 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297675 6.772067 27 C 4.878536 7.245947 6.567122 10.543412 7.385566 28 C 6.128154 8.532915 7.915705 11.880049 8.763039 29 C 6.575905 8.988718 8.556737 12.921620 9.554519 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612027 11.486153 7.766587 32 H 6.769398 7.957498 7.055231 8.848962 7.132072 33 H 5.741947 7.651896 7.229654 11.266989 8.081218 34 H 2.453671 4.203962 3.189466 7.101993 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742549 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782029 4.021509 2.685943 4.591381 2.147494 41 H 4.901567 7.150112 6.297527 9.789721 6.929754 42 H 7.639266 10.054104 9.632431 13.940127 10.624543 43 H 6.509124 8.770627 8.658552 13.618186 9.865808 44 H 3.392227 5.164218 5.014747 9.866627 6.127698 45 H 2.565418 3.951429 3.545404 8.112952 4.480143 46 H 2.769609 4.794698 4.199916 8.596316 5.102750 47 H 2.685561 4.465651 4.390918 9.442405 5.585117 48 H 3.436812 5.699339 5.407595 10.257408 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076674 9.033581 7.932797 6.724837 27 C 8.709864 9.618339 9.377318 8.163380 7.079405 28 C 10.089999 11.000046 10.736937 9.502262 8.441027 29 C 10.843789 11.852819 11.716166 10.537003 9.395264 30 C 10.318869 11.426593 11.451799 10.367500 9.138378 31 C 8.964740 10.095002 10.179227 9.145872 7.886344 32 H 7.897572 8.335295 8.060499 7.304369 6.809313 33 H 9.087455 10.043652 10.099972 9.205162 8.157531 34 H 5.115463 6.004634 5.847295 4.733871 3.548334 35 H 6.797513 8.066115 8.394968 7.543246 6.170642 36 H 2.929033 4.246049 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272969 9.067195 8.694536 7.427792 6.444710 42 H 11.920665 12.919044 12.754173 11.554673 10.434263 43 H 11.041197 12.201027 12.310004 11.272546 10.010958 44 H 7.082592 8.235379 8.546622 7.776927 6.547539 45 H 5.411767 6.506777 6.803263 6.090301 4.907045 46 H 6.456047 7.444769 7.324442 6.170491 4.939486 47 H 6.779979 7.937463 8.092193 7.129652 5.816541 48 H 7.837405 8.941971 8.944473 7.836959 6.554085 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631284 6.456306 7.219595 7.227890 33 H 3.152500 3.658025 4.063067 4.065655 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308859 8.321403 9.603040 10.028555 9.212128 37 H 8.334623 9.148342 10.513970 11.153644 10.504644 38 H 10.052107 10.639384 12.022758 12.845435 12.372763 39 H 8.157784 8.204728 9.491527 10.619056 10.590751 40 H 5.910552 6.148742 7.488544 8.492655 8.328192 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032634 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649805 4.730406 5.436795 5.220575 47 H 4.009144 4.725440 5.636447 5.960558 5.409211 48 H 2.672755 3.194921 3.929408 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990306 4.953298 0.000000 35 H 2.825545 7.126418 4.792961 3.492464 0.000000 36 H 7.857267 8.765705 8.580896 5.244058 5.209954 37 H 9.128946 8.358011 9.264584 5.643348 6.806754 38 H 11.025911 9.087097 10.880694 7.026848 8.932868 39 H 9.444517 7.352902 9.477994 5.018024 8.082230 40 H 7.134414 6.451037 7.575010 2.764769 5.631659 41 H 3.363251 5.289462 4.212905 3.180145 4.519881 42 H 3.383837 8.000957 4.830055 6.932881 6.050255 43 H 2.132238 8.015209 4.114576 6.555060 4.560110 44 H 2.794211 5.157316 2.689424 3.641587 2.568126 45 H 4.096458 4.594619 3.789563 2.556011 3.026352 46 H 4.243850 7.403126 6.244655 2.663188 3.059891 47 H 4.431887 8.588540 6.842331 3.894750 2.516294 48 H 3.073293 7.889846 5.746786 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822766 10.110538 7.366454 5.468160 42 H 11.089899 12.235960 13.916803 11.595892 9.511484 43 H 9.717334 11.142971 13.115237 11.548814 9.243352 44 H 6.059907 7.092735 9.040048 8.291454 6.109570 45 H 4.859914 5.513355 7.323162 6.660688 4.598797 46 H 5.802614 6.887155 8.469305 6.397176 4.059762 47 H 5.352941 6.961957 8.866388 7.548810 5.158620 48 H 6.692612 8.111358 9.929697 8.104564 5.718493 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491025 6.391105 6.054257 4.763602 4.407401 47 H 4.894165 6.874335 5.987934 4.915778 4.826605 48 H 3.557144 5.135886 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795008510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2136 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000129 0.000000134 -0.000000176 2 9 0.000000195 0.000000609 0.000000329 3 9 0.000000152 0.000000702 0.000000198 4 8 -0.000000000 0.000000109 -0.000000000 5 7 0.000000213 -0.000000119 0.000000374 6 7 0.000000267 -0.000000203 0.000000565 7 7 0.000000322 -0.000000175 0.000000678 8 7 -0.000000109 -0.000000189 -0.000000027 9 7 -0.000000505 -0.000001287 -0.000000621 10 6 0.000000223 -0.000000184 0.000000494 11 6 0.000000402 0.000000318 0.000000551 12 6 0.000000085 0.000000045 0.000000262 13 6 0.000000130 0.000000190 0.000000104 14 6 0.000000005 0.000000303 -0.000000101 15 6 -0.000000074 0.000000424 -0.000000277 16 6 -0.000000107 0.000000134 -0.000000196 17 6 0.000000049 -0.000000212 -0.000000265 18 6 -0.000000159 -0.000000296 -0.000000166 19 6 -0.000000201 -0.000001238 -0.000000339 20 6 -0.000000234 -0.000000458 -0.000000449 21 6 -0.000000254 -0.000000631 -0.000000454 22 6 -0.000000478 -0.000000787 -0.000000316 23 6 -0.000000401 -0.000000877 -0.000000548 24 6 -0.000000340 -0.000000718 -0.000000662 25 6 -0.000000399 -0.000000473 -0.000000331 26 6 0.000000126 0.000000445 0.000000185 27 6 0.000000117 0.000000479 0.000000173 28 6 0.000000243 0.000000671 0.000000134 29 6 0.000000246 0.000000841 0.000000332 30 6 0.000000261 0.000000813 0.000000361 31 6 0.000000275 0.000000611 0.000000206 32 1 0.000000234 -0.000000410 0.000000589 33 1 0.000000365 0.000000236 0.000000648 34 1 -0.000000049 -0.000000013 -0.000000090 35 1 0.000000052 0.000000411 0.000000032 36 1 -0.000000202 -0.000000269 -0.000000299 37 1 -0.000000214 -0.000000634 -0.000000274 38 1 -0.000000318 -0.000001008 -0.000000384 39 1 -0.000000340 -0.000000781 -0.000000491 40 1 -0.000000241 -0.000000399 -0.000000342 41 1 0.000000080 0.000000343 0.000000062 42 1 0.000000314 0.000000988 0.000000362 43 1 0.000000342 0.000000932 0.000000422 44 1 0.000000226 0.000000211 0.000000383 45 1 0.000000129 -0.000000061 0.000000243 46 1 -0.000000130 0.000000356 -0.000000325 47 1 -0.000000132 0.000000498 -0.000000358 48 1 -0.000000034 0.000000619 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000415 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 0.000000069 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= -7.19D-11 DEPred=-2.31D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00297 0.00370 0.00577 0.00785 Eigenvalues --- 0.00978 0.01068 0.01207 0.01475 0.01649 Eigenvalues --- 0.01813 0.01888 0.02019 0.02112 0.02124 Eigenvalues --- 0.02175 0.02188 0.02212 0.02222 0.02225 Eigenvalues --- 0.02235 0.02241 0.02253 0.02263 0.02268 Eigenvalues --- 0.02283 0.02297 0.02300 0.02333 0.02382 Eigenvalues --- 0.02442 0.02502 0.02622 0.03277 0.04394 Eigenvalues --- 0.04646 0.04866 0.05125 0.05336 0.05515 Eigenvalues --- 0.05609 0.05974 0.06583 0.06674 0.06895 Eigenvalues --- 0.07490 0.08448 0.08589 0.09549 0.12678 Eigenvalues --- 0.14803 0.15523 0.15733 0.15934 0.15976 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16043 0.16200 0.17182 0.17556 Eigenvalues --- 0.19003 0.19334 0.20979 0.22024 0.22117 Eigenvalues --- 0.22812 0.22966 0.23202 0.23474 0.23803 Eigenvalues --- 0.24143 0.24536 0.24842 0.24965 0.24992 Eigenvalues --- 0.25016 0.25338 0.25781 0.25946 0.26585 Eigenvalues --- 0.27532 0.29012 0.29572 0.30352 0.30391 Eigenvalues --- 0.32881 0.33864 0.34005 0.34501 0.34681 Eigenvalues --- 0.34726 0.34944 0.35013 0.35278 0.35477 Eigenvalues --- 0.35531 0.35568 0.35601 0.35605 0.35636 Eigenvalues --- 0.35850 0.36012 0.36155 0.36270 0.36482 Eigenvalues --- 0.38564 0.40187 0.40549 0.42406 0.42674 Eigenvalues --- 0.43288 0.43577 0.45820 0.46085 0.46640 Eigenvalues --- 0.46769 0.47111 0.47343 0.47760 0.47964 Eigenvalues --- 0.48446 0.48898 0.49654 0.51516 0.51964 Eigenvalues --- 0.52582 0.53151 0.53930 0.55589 0.59840 Eigenvalues --- 0.64695 0.66821 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.07403610D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37751460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 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0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.990189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976124 7.927294 6.670286 2 9 0 -1.999791 10.813967 2.821631 3 9 0 2.358008 9.390891 -0.063522 4 8 0 1.085919 8.421971 4.459207 5 7 0 1.126898 11.192028 5.092791 6 7 0 2.131374 10.913735 5.954358 7 7 0 2.718872 12.602340 4.577012 8 7 0 -0.490002 7.382024 6.489530 9 7 0 3.765231 4.253701 11.995079 10 6 0 3.058229 11.782617 5.605711 11 6 0 1.499033 12.197961 4.282332 12 6 0 -0.103106 10.428076 5.111492 13 6 0 -0.055681 9.191854 4.174608 14 6 0 -1.349046 8.335747 4.370745 15 6 0 -1.361792 7.112854 3.442864 16 6 0 -1.474876 7.878243 5.800911 17 6 0 -2.192332 7.232066 8.032931 18 6 0 -0.872883 7.015637 7.765426 19 6 0 2.983640 4.723182 11.282501 20 6 0 0.122265 6.433583 8.683379 21 6 0 -0.113928 6.374992 10.060936 22 6 0 0.817876 5.813101 10.915503 23 6 0 2.013631 5.304204 10.400047 24 6 0 2.264782 5.365232 9.026972 25 6 0 1.323953 5.926295 8.180219 26 6 0 0.064279 9.651574 2.725017 27 6 0 1.173765 9.302395 1.959477 28 6 0 1.274985 9.743798 0.651906 29 6 0 0.308100 10.531838 0.054438 30 6 0 -0.803974 10.887733 0.806865 31 6 0 -0.902307 10.445318 2.112524 32 1 0 4.010724 11.832316 6.114313 33 1 0 0.857117 12.599592 3.511677 34 1 0 0.928661 7.988725 5.319978 35 1 0 -2.207868 8.968093 4.136632 36 1 0 -2.742453 7.007162 8.933775 37 1 0 -1.027009 6.786763 10.475336 38 1 0 0.628519 5.773621 11.981778 39 1 0 3.192688 4.971261 8.629057 40 1 0 1.513615 5.968816 7.114982 41 1 0 1.952178 8.688755 2.391552 42 1 0 0.426757 10.856154 -0.972141 43 1 0 -1.595487 11.502486 0.395451 44 1 0 -0.928351 11.083136 4.832844 45 1 0 -0.246568 10.104545 6.141774 46 1 0 -0.475941 6.499779 3.616258 47 1 0 -2.249434 6.504228 3.627345 48 1 0 -1.371508 7.421326 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908997 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651212 4.233782 4.797092 0.000000 5 N 5.475562 3.882947 5.598865 2.841888 0.000000 6 N 5.959692 5.185601 6.211706 3.088258 1.352301 7 N 7.659689 5.342792 5.654926 4.489532 2.188467 8 N 2.551626 5.245110 7.422209 2.772585 4.368223 9 N 9.343156 12.665888 13.182597 9.019011 10.136211 10 C 7.239493 5.854311 6.192808 4.061825 2.083728 11 C 6.630834 4.036193 5.244419 3.802637 1.344332 12 C 4.115578 2.998298 5.823539 2.421510 1.448062 13 C 4.044319 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994127 5.875228 2.438096 3.848375 15 C 3.699410 3.806733 5.596527 2.956016 5.055245 16 C 1.735502 4.215462 7.167334 2.941680 4.272216 17 C 1.718857 6.326510 9.535128 4.993426 5.944999 18 C 2.540487 6.335483 8.796188 4.092159 5.346433 19 C 8.188873 11.555023 12.284590 7.989976 9.143630 20 C 3.985440 7.619119 9.500131 4.767173 6.045198 21 C 4.700885 8.698765 10.849459 6.083512 7.030359 22 C 6.073393 9.922634 11.649531 6.968630 7.932990 23 C 6.759391 10.193009 11.238589 6.773086 7.976198 24 C 6.291679 9.294168 9.942420 5.621197 7.122087 25 C 4.977404 7.978162 9.001775 4.486757 6.107290 26 C 5.270896 2.370839 3.620097 2.358620 3.018031 27 C 6.426835 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345109 4.034665 4.673410 29 C 7.831936 3.614321 2.348999 4.945557 5.146967 30 C 6.918247 2.344078 3.605030 4.794922 4.710629 31 C 5.604852 1.357648 4.059144 3.681562 3.682016 32 H 8.023363 6.928570 6.845266 4.787934 3.125689 33 H 6.819159 3.438975 5.032940 4.289835 2.133996 34 H 4.132125 4.774889 5.743794 0.976401 3.217462 35 H 2.844800 2.275911 6.218302 3.354302 4.120775 36 H 2.454511 7.238896 10.613587 6.056391 6.873001 37 H 4.424733 8.703095 11.371338 6.582717 7.281309 38 H 6.770798 10.780603 12.695079 7.988244 8.778705 39 H 7.115417 9.737826 9.787275 5.808057 7.447860 40 H 4.918450 7.365621 7.997157 3.640609 5.614334 41 H 6.570811 4.507722 2.585552 2.257605 3.774143 42 H 8.863663 4.503623 2.588884 5.988262 6.114442 43 H 7.352667 2.554187 4.505509 5.761391 5.438084 44 H 4.186754 2.294649 6.135002 3.358376 2.074482 45 H 3.531320 3.821050 6.767482 2.727198 2.041910 46 H 4.197118 4.643896 5.470885 2.616255 5.173629 47 H 3.436959 4.391508 6.571441 3.936281 5.960085 48 H 4.593345 3.476458 4.882477 3.361002 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430688 6.419213 0.000000 9 N 9.138701 11.217056 7.629186 0.000000 10 C 1.317411 1.358429 5.721564 9.899922 0.000000 11 C 2.201082 1.318472 5.658730 11.301920 2.086848 12 C 2.437045 3.602312 3.365576 10.023507 3.474633 13 C 3.303875 4.414916 2.970351 10.007222 4.296108 14 C 4.611635 5.898671 2.477255 10.047358 5.729759 15 C 5.740776 6.933439 3.180353 10.373114 6.783892 16 C 4.716227 6.434481 1.300156 8.886155 5.985924 17 C 6.047279 8.056249 2.302716 7.749957 7.359845 18 C 5.244110 7.367356 1.381575 6.857868 6.545389 19 C 8.212089 10.349628 6.489083 1.157180 9.059091 20 C 5.617458 7.852272 2.467263 5.384277 6.834040 21 C 6.519628 8.768012 3.729677 4.825832 7.691165 22 C 7.235655 9.480718 4.874556 3.504871 8.297482 23 C 7.158551 9.363113 5.087009 2.591484 8.126911 24 C 6.343867 8.507883 4.253810 3.506637 7.315561 25 C 5.520955 7.713525 2.875414 4.828102 6.628146 26 C 4.036654 4.379928 4.430535 11.347605 4.669420 27 C 4.412766 4.486478 5.193970 11.529021 4.795595 28 C 5.497104 5.065820 6.539955 12.845625 5.645966 29 C 6.187021 5.527429 7.208932 13.926438 6.320149 30 C 5.925675 5.437310 6.684403 13.786375 6.224657 31 C 4.917553 4.882559 5.358353 12.561327 5.447621 32 H 2.097935 2.150607 6.340537 9.595785 1.080922 33 H 3.229944 2.145013 6.156733 12.250680 3.146001 34 H 3.225623 5.004228 1.936115 8.158033 4.360083 35 H 5.091038 6.137952 3.317048 10.938858 6.149107 36 H 6.920436 8.950613 3.344906 7.700849 8.217597 37 H 6.888143 9.090807 4.065631 5.629528 8.084613 38 H 8.062824 10.287446 5.831196 3.485584 9.092072 39 H 6.602530 8.653146 4.894033 3.488954 7.453407 40 H 5.116727 7.203997 2.530381 5.641519 6.201937 41 H 4.204312 4.547549 4.946232 10.732409 4.596320 42 H 7.133402 6.252684 8.281700 14.929387 7.145006 43 H 6.718449 6.108095 7.438958 14.691275 6.991591 44 H 3.263189 3.959251 4.078601 10.953013 4.120609 45 H 2.518834 4.181064 2.755415 9.197178 3.744994 46 H 5.634519 6.954935 3.005702 9.655933 6.660080 47 H 6.637034 7.922935 3.472496 10.547988 7.742520 48 H 6.093255 6.951989 4.187379 11.338381 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894688 3.919095 2.561956 1.535120 0.000000 16 C 5.459870 2.976356 2.526767 1.506824 2.481732 17 C 7.235556 4.807717 4.826251 3.916739 4.666125 18 C 6.679402 4.390975 4.277583 3.673320 4.351210 19 C 10.347886 8.952941 8.929089 8.921612 9.276487 20 C 7.381921 5.363314 5.288548 4.937793 5.488791 21 C 8.360674 6.397233 6.525869 6.143969 6.774990 22 C 9.231975 7.472130 7.590701 7.341195 7.891808 23 C 9.231204 7.661817 7.625743 7.539916 7.941479 24 C 8.353692 6.824241 6.600987 6.600316 6.883930 25 C 7.386336 5.632016 5.349036 5.240465 5.573480 26 C 3.311772 2.515201 1.525466 2.537185 2.999013 27 C 3.726360 3.582284 2.535855 3.621215 3.663820 28 C 4.387837 4.717551 3.805883 4.764233 4.654451 29 C 4.697805 5.074806 4.347837 5.118540 5.095039 30 C 4.370287 4.385467 3.844169 4.417123 4.637819 31 C 3.680524 3.103681 2.557370 3.122408 3.617492 32 H 3.130247 4.461069 5.222082 6.632734 7.633734 33 H 1.080404 2.863027 3.589618 4.877042 5.918834 34 H 4.372608 2.656773 1.930886 2.491870 3.088184 35 H 4.918779 2.740789 2.164122 1.091901 2.153851 36 H 8.159076 5.768765 5.885686 4.952572 5.662817 37 H 8.603211 6.548554 6.813744 6.306273 7.047983 38 H 10.065357 8.330669 8.550109 8.270615 8.869495 39 H 8.601609 7.280958 6.943157 7.076746 7.226777 40 H 6.842979 5.149054 4.636428 4.618228 4.802212 41 H 4.011847 3.827206 2.732013 3.865217 3.817214 42 H 5.528083 6.121650 5.430623 6.168659 6.058339 43 H 5.016730 5.061877 4.689568 5.088411 5.348851 44 H 2.727286 1.089852 2.184440 2.817564 4.228837 45 H 3.299551 1.089373 2.176967 2.735077 4.180676 46 H 6.067409 4.219745 2.781302 2.168488 1.091173 47 H 6.848255 4.712324 3.512176 2.172050 1.091955 48 H 5.883352 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700696 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973321 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541456 4.933463 3.763014 2.452834 2.418638 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869731 6.254619 5.764734 10.297681 6.772068 27 C 4.878537 7.245944 6.567121 10.543415 7.385566 28 C 6.128155 8.532914 7.915704 11.880052 8.763039 29 C 6.575904 8.988715 8.556736 12.921624 9.554520 30 C 5.869210 8.216292 7.963633 12.731325 9.095979 31 C 4.530111 6.858598 6.612026 11.486161 7.766589 32 H 6.769395 7.957468 7.055224 8.849002 7.132077 33 H 5.741944 7.651877 7.229650 11.267016 8.081224 34 H 2.453669 4.203956 3.189464 7.101999 3.792256 35 H 2.120112 4.265580 4.331561 9.799718 5.703172 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821012 2.742556 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671892 3.401659 39 H 6.183454 5.870694 4.631868 2.673201 3.401298 40 H 3.782033 4.021502 2.685942 4.591382 2.147494 41 H 4.901567 7.150110 6.297525 9.789722 6.929753 42 H 7.639267 10.054101 9.632430 13.940131 10.624543 43 H 6.509123 8.770622 8.658551 13.618194 9.865809 44 H 3.392224 5.164198 5.014744 9.866648 6.127704 45 H 2.565413 3.951405 3.545401 8.112976 4.480151 46 H 2.769610 4.794709 4.199913 8.596294 5.102739 47 H 2.685563 4.465669 4.390917 9.442383 5.585108 48 H 3.436813 5.699349 5.407593 10.257391 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036383 9.076664 9.033586 7.932817 6.724857 27 C 8.709850 9.618328 9.377320 8.163398 7.079423 28 C 10.089985 11.000034 10.736939 9.502278 8.441044 29 C 10.843776 11.852809 11.716169 10.537020 9.395280 30 C 10.318858 11.426585 11.451805 10.367519 9.138396 31 C 8.964728 10.094994 10.179233 9.145892 7.886363 32 H 7.897529 8.335266 8.060529 7.304456 6.809389 33 H 9.087430 10.043637 10.099993 9.205215 8.157580 34 H 5.115448 6.004624 5.847300 4.733893 3.548359 35 H 6.797510 8.066114 8.394969 7.543252 6.170648 36 H 2.929040 4.246053 5.260262 5.270391 4.274550 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867098 3.402391 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272953 9.067181 8.694536 7.427808 6.444728 42 H 11.920652 12.919034 12.754175 11.554689 10.434278 43 H 11.041187 12.201021 12.310011 11.272565 10.010976 44 H 7.082573 8.235369 8.546640 7.776968 6.547579 45 H 5.411745 6.506767 6.803283 6.090348 4.907093 46 H 6.456044 7.444760 7.324422 6.170461 4.939457 47 H 6.779984 7.937461 8.092174 7.129617 5.816508 48 H 7.837403 8.941964 8.944458 7.836938 6.554066 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640691 5.631296 6.456320 7.219608 7.227901 33 H 3.152497 3.658018 4.063061 4.065652 3.606341 34 H 3.200944 3.616458 4.999112 5.880342 5.636884 35 H 2.760879 4.035741 4.987514 5.043778 4.091855 36 H 7.308853 8.321399 9.603038 10.028551 9.212122 37 H 8.334596 9.148314 10.513943 11.153618 10.504619 38 H 10.052090 10.639364 12.022738 12.845417 12.372747 39 H 8.157816 8.204759 9.491557 10.619084 10.590781 40 H 5.910590 6.148779 7.488578 8.492686 8.328223 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966478 4.032637 45 H 3.460641 4.489142 5.708233 6.127470 5.420825 46 H 3.319632 3.649810 4.730411 5.436799 5.220578 47 H 4.009145 4.725443 5.636451 5.960561 5.409212 48 H 2.672756 3.194924 3.929412 4.240295 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990318 4.953299 0.000000 35 H 2.825543 7.126421 4.792963 3.492462 0.000000 36 H 7.857259 8.765665 8.580871 5.244052 5.209954 37 H 9.128921 8.357923 9.264527 5.643321 6.806746 38 H 11.025895 9.087037 10.880660 7.026831 8.932865 39 H 9.444549 7.353040 9.478076 5.018059 8.082238 40 H 7.134448 6.451164 7.575090 2.764822 5.631667 41 H 3.363251 5.289474 4.212896 3.180143 4.519881 42 H 3.383837 8.000971 4.830052 6.932880 6.050255 43 H 2.132238 8.015221 4.114580 6.555059 4.560108 44 H 2.794214 5.157314 2.689428 3.641590 2.568128 45 H 4.096459 4.594615 3.789564 2.556014 3.026353 46 H 4.243853 7.403134 6.244654 2.663180 3.059891 47 H 4.431887 8.588545 6.842332 3.894743 2.516294 48 H 3.073294 7.889854 5.746786 3.763155 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316837 0.000000 38 H 4.709077 2.456949 0.000000 39 H 6.282010 4.950821 4.296450 0.000000 40 H 4.743447 4.291361 4.950475 2.471199 0.000000 41 H 8.226057 8.822737 10.110516 7.366485 5.468199 42 H 11.089896 12.235935 13.916784 11.595920 9.511514 43 H 9.717327 11.142947 13.115223 11.548844 9.243382 44 H 6.059882 7.092690 9.040025 8.291514 6.109633 45 H 4.859886 5.513303 7.323136 6.660755 4.598873 46 H 5.802628 6.887160 8.469301 6.397137 4.059720 47 H 5.352963 6.961977 8.866395 7.548762 5.158568 48 H 6.692625 8.111361 9.929694 8.104537 5.718466 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965374 4.506815 0.000000 45 H 4.571993 7.185128 6.065810 1.770809 0.000000 46 H 3.491030 6.391109 6.054259 4.763603 4.407400 47 H 4.894169 6.874338 5.987935 4.915780 4.826604 48 H 3.557146 5.135889 4.550706 4.420700 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724357 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790217681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000006 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1103 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000194 0.000000104 -0.000000080 2 9 0.000000398 0.000000541 0.000000268 3 9 0.000000387 0.000000613 0.000000001 4 8 0.000000166 -0.000000085 0.000000141 5 7 0.000000130 0.000000394 0.000000262 6 7 0.000000110 0.000000037 0.000000737 7 7 0.000000281 0.000000454 0.000001059 8 7 -0.000000411 0.000000201 -0.000000604 9 7 -0.000000662 -0.000001147 -0.000000809 10 6 0.000000468 -0.000000832 0.000000084 11 6 0.000000172 -0.000000627 0.000000619 12 6 0.000000294 -0.000000240 0.000000159 13 6 -0.000000313 0.000000628 -0.000000050 14 6 0.000000119 0.000000269 0.000000060 15 6 -0.000000112 0.000000619 -0.000000127 16 6 0.000000500 -0.000000108 0.000000049 17 6 -0.000000416 -0.000000183 -0.000000354 18 6 -0.000000089 -0.000000252 -0.000000194 19 6 -0.000000169 -0.000001307 -0.000000243 20 6 -0.000000182 -0.000000524 -0.000000216 21 6 -0.000000225 -0.000000694 -0.000000346 22 6 -0.000000262 -0.000000958 -0.000000591 23 6 -0.000000464 -0.000000826 -0.000000515 24 6 -0.000000380 -0.000000630 -0.000000331 25 6 -0.000000216 -0.000000547 -0.000000424 26 6 0.000000101 0.000000434 0.000000207 27 6 0.000000338 0.000000396 0.000000023 28 6 -0.000000230 0.000000758 0.000000620 29 6 0.000000435 0.000000833 0.000000085 30 6 0.000000377 0.000000784 0.000000362 31 6 0.000000033 0.000000713 0.000000483 32 1 0.000000303 -0.000000354 0.000000567 33 1 0.000000394 0.000000346 0.000000594 34 1 0.000000060 -0.000000139 -0.000000025 35 1 -0.000000021 0.000000470 -0.000000003 36 1 -0.000000177 -0.000000304 -0.000000285 37 1 -0.000000280 -0.000000703 -0.000000275 38 1 -0.000000369 -0.000001070 -0.000000400 39 1 -0.000000316 -0.000000685 -0.000000499 40 1 -0.000000204 -0.000000282 -0.000000417 41 1 0.000000028 0.000000380 -0.000000008 42 1 0.000000271 0.000000987 0.000000401 43 1 0.000000305 0.000000956 0.000000427 44 1 0.000000163 0.000000256 0.000000261 45 1 0.000000127 -0.000000030 0.000000284 46 1 -0.000000121 0.000000340 -0.000000337 47 1 -0.000000136 0.000000450 -0.000000368 48 1 -0.000000012 0.000000565 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000109 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= 6.82D-11 DEPred=-2.99D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00262 0.00311 0.00357 0.00388 0.00788 Eigenvalues --- 0.00991 0.01014 0.01178 0.01500 0.01649 Eigenvalues --- 0.01815 0.01890 0.02024 0.02112 0.02125 Eigenvalues --- 0.02175 0.02188 0.02212 0.02221 0.02230 Eigenvalues --- 0.02235 0.02240 0.02253 0.02263 0.02271 Eigenvalues --- 0.02293 0.02296 0.02302 0.02340 0.02373 Eigenvalues --- 0.02445 0.02501 0.02624 0.03278 0.04320 Eigenvalues --- 0.04652 0.05038 0.05130 0.05345 0.05523 Eigenvalues --- 0.05610 0.05983 0.06656 0.06848 0.07285 Eigenvalues --- 0.07296 0.08435 0.08637 0.09526 0.12695 Eigenvalues --- 0.14872 0.15391 0.15803 0.15959 0.15982 Eigenvalues --- 0.15999 0.16001 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16039 0.16263 0.17353 0.17712 Eigenvalues --- 0.18985 0.19332 0.20797 0.21898 0.22026 Eigenvalues --- 0.22586 0.22995 0.23342 0.23463 0.23799 Eigenvalues --- 0.24154 0.24543 0.24821 0.24990 0.25016 Eigenvalues --- 0.25065 0.25431 0.25768 0.25959 0.26625 Eigenvalues --- 0.27561 0.29113 0.29568 0.30363 0.30437 Eigenvalues --- 0.32877 0.33765 0.34038 0.34487 0.34687 Eigenvalues --- 0.34729 0.34952 0.35006 0.35257 0.35484 Eigenvalues --- 0.35531 0.35566 0.35597 0.35618 0.35639 Eigenvalues --- 0.35865 0.36000 0.36181 0.36240 0.36476 Eigenvalues --- 0.38631 0.40202 0.40502 0.42410 0.42612 Eigenvalues --- 0.43221 0.43495 0.45413 0.46081 0.46517 Eigenvalues --- 0.46743 0.47066 0.47338 0.47798 0.47845 Eigenvalues --- 0.48446 0.48827 0.49668 0.51501 0.52015 Eigenvalues --- 0.52588 0.53119 0.53941 0.55664 0.59779 Eigenvalues --- 0.65080 0.66886 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.06604418D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48938 0.51062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 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A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 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A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 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-0.85721 D7 -2.95496 0.00000 -0.00000 0.00000 -0.00000 -2.95497 D8 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 -0.00000 -0.00001 3.11611 D10 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D12 -3.11394 -0.00000 0.00000 0.00000 0.00000 -3.11394 D13 0.03568 0.00000 0.00000 0.00000 0.00001 0.03569 D14 -1.56989 0.00000 0.00000 0.00000 0.00001 -1.56988 D15 2.57074 0.00000 0.00000 0.00000 0.00001 2.57074 D16 0.53017 0.00000 0.00000 0.00000 0.00001 0.53018 D17 1.53868 -0.00000 -0.00000 -0.00000 -0.00000 1.53868 D18 -0.60388 0.00000 0.00000 -0.00000 -0.00000 -0.60388 D19 -2.64445 -0.00000 0.00000 -0.00000 -0.00000 -2.64445 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D22 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13561 -0.00000 -0.00000 0.00000 -0.00000 -3.13561 D24 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D25 3.13530 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D27 -3.12029 0.00000 0.00000 0.00000 0.00000 -3.12028 D28 0.01261 0.00000 0.00000 0.00000 0.00000 0.01262 D29 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D30 0.91503 0.00000 0.00000 0.00000 0.00000 0.91503 D31 3.03146 -0.00000 0.00000 0.00000 0.00000 3.03146 D32 -1.13341 0.00000 0.00000 0.00000 0.00000 -1.13341 D33 3.04279 -0.00000 -0.00000 0.00000 -0.00000 3.04279 D34 -1.12397 -0.00000 -0.00000 -0.00000 -0.00000 -1.12397 D35 0.99435 -0.00000 -0.00000 -0.00000 -0.00000 0.99435 D36 -1.14985 0.00000 0.00000 0.00000 0.00000 -1.14985 D37 0.96659 0.00000 0.00000 0.00000 0.00000 0.96659 D38 3.08490 0.00000 0.00000 0.00000 0.00000 3.08490 D39 -1.04973 0.00000 -0.00000 0.00000 -0.00000 -1.04973 D40 1.08011 -0.00000 -0.00000 0.00000 -0.00000 1.08011 D41 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D42 3.12195 0.00000 -0.00000 0.00000 -0.00000 3.12195 D43 -1.03140 -0.00000 -0.00000 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3.11256 0.00000 0.00000 -0.00000 0.00000 3.11256 D81 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D82 0.00282 0.00000 -0.00000 0.00000 -0.00000 0.00282 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D87 -3.11713 0.00000 -0.00000 0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.373387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976131 7.927279 6.670281 2 9 0 -1.999786 10.813977 2.821639 3 9 0 2.358000 9.390883 -0.063526 4 8 0 1.085916 8.421964 4.459205 5 7 0 1.126905 11.192023 5.092790 6 7 0 2.131385 10.913722 5.954351 7 7 0 2.718885 12.602326 4.577005 8 7 0 -0.490004 7.382030 6.489532 9 7 0 3.765238 4.253724 11.995085 10 6 0 3.058244 11.782598 5.605698 11 6 0 1.499041 12.197953 4.282331 12 6 0 -0.103101 10.428073 5.111494 13 6 0 -0.055681 9.191853 4.174609 14 6 0 -1.349049 8.335751 4.370747 15 6 0 -1.361802 7.112859 3.442864 16 6 0 -1.474878 7.878244 5.800912 17 6 0 -2.192339 7.232050 8.032925 18 6 0 -0.872887 7.015633 7.765426 19 6 0 2.983644 4.723200 11.282506 20 6 0 0.122263 6.433583 8.683379 21 6 0 -0.113943 6.374968 10.060934 22 6 0 0.817862 5.813082 10.915501 23 6 0 2.013633 5.304216 10.400051 24 6 0 2.264797 5.365269 9.026980 25 6 0 1.323965 5.926327 8.180225 26 6 0 0.064278 9.651574 2.725018 27 6 0 1.173761 9.302390 1.959475 28 6 0 1.274980 9.743795 0.651905 29 6 0 0.308098 10.531841 0.054440 30 6 0 -0.803973 10.887740 0.806870 31 6 0 -0.902305 10.445324 2.112528 32 1 0 4.010743 11.832290 6.114294 33 1 0 0.857124 12.599591 3.511680 34 1 0 0.928660 7.988721 5.319977 35 1 0 -2.207870 8.968101 4.136637 36 1 0 -2.742462 7.007138 8.933766 37 1 0 -1.027037 6.786715 10.475330 38 1 0 0.628495 5.773582 11.981774 39 1 0 3.192715 4.971323 8.629068 40 1 0 1.513638 5.968867 7.114991 41 1 0 1.952172 8.688746 2.391547 42 1 0 0.426754 10.856158 -0.972139 43 1 0 -1.595483 11.502497 0.395459 44 1 0 -0.928344 11.083137 4.832847 45 1 0 -0.246563 10.104543 6.141776 46 1 0 -0.475953 6.499781 3.616256 47 1 0 -2.249445 6.504236 3.627345 48 1 0 -1.371518 7.421333 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651215 4.233782 4.797093 0.000000 5 N 5.475576 3.882943 5.598866 2.841889 0.000000 6 N 5.959708 5.185597 6.211702 3.088256 1.352301 7 N 7.659705 5.342785 5.654921 4.489531 2.188467 8 N 2.551626 5.245107 7.422209 2.772583 4.368218 9 N 9.343158 12.665881 13.182596 9.019006 10.136195 10 C 7.239510 5.854305 6.192798 4.061820 2.083728 11 C 6.630847 4.036187 5.244419 3.802637 1.344332 12 C 4.115592 2.998296 5.823540 2.421511 1.448062 13 C 4.044324 2.870776 4.881317 1.406047 2.498449 14 C 2.846420 2.994128 5.875227 2.438096 3.848374 15 C 3.699400 3.806733 5.596525 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941679 4.272218 17 C 1.718857 6.326514 9.535128 4.993429 5.945011 18 C 2.540487 6.335483 8.796188 4.092160 5.346436 19 C 8.188874 11.555017 12.284590 7.989973 9.143616 20 C 3.985440 7.619117 9.500131 4.767172 6.045195 21 C 4.700884 8.698770 10.849467 6.083520 7.030374 22 C 6.073393 9.922636 11.649538 6.968635 7.932999 23 C 6.759392 10.193004 11.238589 6.773083 7.976187 24 C 6.291681 9.294156 9.942412 5.621184 7.122057 25 C 4.977406 7.978151 9.001767 4.486743 6.107261 26 C 5.270899 2.370839 3.620097 2.358620 3.018030 27 C 6.426836 3.619339 2.345802 2.651701 3.659313 28 C 7.588974 4.071502 1.345110 4.034665 4.673410 29 C 7.831938 3.614321 2.348999 4.945557 5.146966 30 C 6.918251 2.344078 3.605030 4.794923 4.710625 31 C 5.604857 1.357647 4.059144 3.681562 3.682012 32 H 8.023381 6.928564 6.845253 4.787928 3.125689 33 H 6.819172 3.438969 5.032945 4.289838 2.133996 34 H 4.132129 4.774889 5.743795 0.976401 3.217461 35 H 2.844801 2.275912 6.218302 3.354302 4.120774 36 H 2.454511 7.238902 10.613587 6.056394 6.873017 37 H 4.424732 8.703107 11.371352 6.582733 7.281342 38 H 6.770798 10.780609 12.695090 7.988254 8.778725 39 H 7.115419 9.737808 9.787260 5.808036 7.447814 40 H 4.918453 7.365603 7.997140 3.640581 5.614286 41 H 6.570812 4.507722 2.585552 2.257606 3.774146 42 H 8.863664 4.503623 2.588884 5.988263 6.114441 43 H 7.352671 2.554187 4.505509 5.761391 5.438080 44 H 4.186769 2.294645 6.135002 3.358376 2.074482 45 H 3.531337 3.821047 6.767484 2.727199 2.041910 46 H 4.197108 4.643896 5.470882 2.616254 5.173629 47 H 3.436943 4.391510 6.571439 3.936281 5.960085 48 H 4.593336 3.476460 4.882475 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430683 6.419207 0.000000 9 N 9.138682 11.217037 7.629186 0.000000 10 C 1.317411 1.358429 5.721558 9.899901 0.000000 11 C 2.201082 1.318472 5.658724 11.301903 2.086848 12 C 2.437045 3.602312 3.365570 10.023495 3.474633 13 C 3.303873 4.414914 2.970348 10.007217 4.296104 14 C 4.611633 5.898668 2.477255 10.047358 5.729755 15 C 5.740774 6.933435 3.180357 10.373123 6.783887 16 C 4.716228 6.434481 1.300156 8.886154 5.985924 17 C 6.047294 8.056263 2.302716 7.749959 7.359860 18 C 5.244115 7.367359 1.381575 6.857868 6.545393 19 C 8.212073 10.349612 6.489083 1.157180 9.059073 20 C 5.617456 7.852270 2.467263 5.384278 6.834037 21 C 6.519647 8.768031 3.729679 4.825833 7.691187 22 C 7.235667 9.480731 4.874558 3.504871 8.297496 23 C 7.158538 9.363100 5.087009 2.591484 8.126897 24 C 6.343829 8.507847 4.253809 3.506637 7.315520 25 C 5.520919 7.713492 2.875412 4.828102 6.628109 26 C 4.036650 4.379923 4.430533 11.347600 4.669412 27 C 4.412762 4.486473 5.193969 11.529018 4.795586 28 C 5.497099 5.065814 6.539954 12.845622 5.645956 29 C 6.187016 5.527422 7.208931 13.926434 6.320139 30 C 5.925670 5.437301 6.684402 13.786370 6.224648 31 C 4.917548 4.882552 5.358351 12.561321 5.447613 32 H 2.097935 2.150607 6.340532 9.595762 1.080922 33 H 3.229944 2.145012 6.156728 12.250664 3.146001 34 H 3.225618 5.004225 1.936114 8.158029 4.360077 35 H 5.091037 6.137949 3.317047 10.938856 6.149105 36 H 6.920455 8.950632 3.344905 7.700852 8.217618 37 H 6.888183 9.090847 4.065635 5.629528 8.084658 38 H 8.062849 10.287472 5.831198 3.485584 9.092101 39 H 6.602472 8.653089 4.894031 3.488954 7.453343 40 H 5.116667 7.203941 2.530377 5.641519 6.201874 41 H 4.204309 4.547547 4.946232 10.732407 4.596312 42 H 7.133397 6.252676 8.281699 14.929384 7.144996 43 H 6.718444 6.108086 7.438956 14.691268 6.991583 44 H 3.263191 3.959251 4.078595 10.953001 4.120610 45 H 2.518836 4.181065 2.755408 9.197165 3.744996 46 H 5.634516 6.954932 3.005707 9.655944 6.660074 47 H 6.637032 7.922932 3.472502 10.547999 7.742515 48 H 6.093253 6.951985 4.187383 11.338389 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561956 1.535120 0.000000 16 C 5.459870 2.976357 2.526767 1.506824 2.481731 17 C 7.235568 4.807727 4.826255 3.916739 4.666118 18 C 6.679404 4.390976 4.277584 3.673321 4.351210 19 C 10.347871 8.952930 8.929085 8.921612 9.276495 20 C 7.381918 5.363311 5.288547 4.937793 5.488794 21 C 8.360689 6.397244 6.525876 6.143971 6.774989 22 C 9.231985 7.472136 7.590705 7.341197 7.891810 23 C 9.231193 7.661808 7.625740 7.539916 7.941486 24 C 8.353661 6.824218 6.600975 6.600314 6.883940 25 C 7.386307 5.631993 5.349023 5.240463 5.573490 26 C 3.311769 2.515201 1.525466 2.537185 2.999013 27 C 3.726359 3.582284 2.535855 3.621214 3.663818 28 C 4.387834 4.717550 3.805883 4.764232 4.654449 29 C 4.697801 5.074805 4.347838 5.118540 5.095038 30 C 4.370281 4.385465 3.844169 4.417123 4.637819 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222077 6.632730 7.633728 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372606 2.656772 1.930887 2.491872 3.088188 35 H 4.918776 2.740788 2.164122 1.091901 2.153851 36 H 8.159091 5.768777 5.885691 4.952571 5.662809 37 H 8.603245 6.548579 6.813759 6.306278 7.047980 38 H 10.065378 8.330682 8.550117 8.270618 8.869495 39 H 8.601561 7.280924 6.943138 7.076743 7.226791 40 H 6.842930 5.149016 4.636405 4.618224 4.802227 41 H 4.011849 3.827208 2.732014 3.865217 3.817212 42 H 5.528080 6.121650 5.430623 6.168659 6.058338 43 H 5.016723 5.061875 4.689567 5.088411 5.348851 44 H 2.727285 1.089853 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180676 46 H 6.067407 4.219743 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434305 2.792796 24 C 5.541455 4.933465 3.763015 2.452834 2.418638 25 C 4.159884 3.753799 2.486927 3.718360 1.398057 26 C 3.869731 6.254621 5.764735 10.297677 6.772067 27 C 4.878536 7.245946 6.567121 10.543413 7.385566 28 C 6.128154 8.532914 7.915705 11.880050 8.763039 29 C 6.575905 8.988717 8.556736 12.921622 9.554519 30 C 5.869211 8.216295 7.963633 12.731321 9.095978 31 C 4.530112 6.858601 6.612026 11.486157 7.766588 32 H 6.769397 7.957486 7.055229 8.848984 7.132076 33 H 5.741945 7.651887 7.229652 11.267003 8.081222 34 H 2.453671 4.203959 3.189465 7.101995 3.792255 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821015 2.742553 2.723922 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671892 3.401659 39 H 6.183453 5.870697 4.631868 2.673202 3.401298 40 H 3.782031 4.021506 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789721 6.929753 42 H 7.639266 10.054103 9.632431 13.940128 10.624543 43 H 6.509123 8.770624 8.658551 13.618189 9.865808 44 H 3.392225 5.164209 5.014746 9.866638 6.127701 45 H 2.565415 3.951418 3.545403 8.112964 4.480147 46 H 2.769609 4.794702 4.199913 8.596304 5.102743 47 H 2.685562 4.465658 4.390916 9.442394 5.585111 48 H 3.436812 5.699343 5.407594 10.257399 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036390 9.076669 9.033583 7.932806 6.724846 27 C 8.709857 9.618333 9.377318 8.163388 7.079413 28 C 10.089991 11.000040 10.736937 9.502269 8.441035 29 C 10.843783 11.852814 11.716167 10.537011 9.395271 30 C 10.318863 11.426589 11.451801 10.367508 9.138386 31 C 8.964734 10.094997 10.179229 9.145880 7.886352 32 H 7.897554 8.335283 8.060516 7.304412 6.809350 33 H 9.087443 10.043645 10.099983 9.205188 8.157555 34 H 5.115455 6.004629 5.847296 4.733881 3.548345 35 H 6.797511 8.066115 8.394968 7.543249 6.170644 36 H 2.929037 4.246051 5.260263 5.270395 4.274554 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272961 9.067188 8.694536 7.427799 6.444718 42 H 11.920659 12.919039 12.754173 11.554680 10.434270 43 H 11.041192 12.201024 12.310007 11.272554 10.010966 44 H 7.082583 8.235374 8.546631 7.776947 6.547558 45 H 5.411757 6.506772 6.803273 6.090323 4.907068 46 H 6.456044 7.444763 7.324431 6.170475 4.939470 47 H 6.779980 7.937461 8.092182 7.129634 5.816524 48 H 7.837403 8.941966 8.944464 7.836947 6.554075 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456308 7.219596 7.227891 33 H 3.152498 3.658022 4.063064 4.065652 3.606338 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035741 4.987514 5.043779 4.091856 36 H 7.308856 8.321401 9.603039 10.028553 9.212125 37 H 8.334610 9.148329 10.513957 11.153632 10.504632 38 H 10.052099 10.639374 12.022748 12.845426 12.372755 39 H 8.157798 8.204742 9.491541 10.619069 10.590764 40 H 5.910569 6.148759 7.488559 8.492669 8.328206 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032634 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319631 3.649807 4.730409 5.436798 5.220577 47 H 4.009145 4.725441 5.636449 5.960560 5.409212 48 H 2.672756 3.194922 3.929410 4.240294 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990310 4.953300 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857263 8.765688 8.580884 5.244055 5.209954 37 H 9.128934 8.357972 9.264557 5.643335 6.806750 38 H 11.025903 9.087072 10.880678 7.026840 8.932866 39 H 9.444531 7.352968 9.478034 5.018039 8.082233 40 H 7.134429 6.451097 7.575048 2.764793 5.631662 41 H 3.363251 5.289464 4.212901 3.180144 4.519881 42 H 3.383837 8.000959 4.830053 6.932881 6.050255 43 H 2.132238 8.015211 4.114575 6.555060 4.560109 44 H 2.794211 5.157316 2.689425 3.641589 2.568126 45 H 4.096458 4.594618 3.789564 2.556013 3.026353 46 H 4.243852 7.403126 6.244654 2.663183 3.059891 47 H 4.431888 8.588540 6.842331 3.894746 2.516294 48 H 3.073295 7.889846 5.746786 3.763159 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316828 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282015 4.950821 4.296450 0.000000 40 H 4.743453 4.291362 4.950475 2.471199 0.000000 41 H 8.226058 8.822752 10.110527 7.366468 5.468178 42 H 11.089898 12.235948 13.916793 11.595905 9.511498 43 H 9.717330 11.142959 13.115230 11.548827 9.243366 44 H 6.059895 7.092714 9.040037 8.291483 6.109600 45 H 4.859901 5.513330 7.323150 6.660721 4.598833 46 H 5.802620 6.887156 8.469302 6.397155 4.059740 47 H 5.352950 6.961966 8.866390 7.548785 5.158593 48 H 6.692618 8.111359 9.929694 8.104549 5.718479 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491027 6.391108 6.054259 4.763601 4.407400 47 H 4.894167 6.874337 5.987935 4.915778 4.826604 48 H 3.557145 5.135888 4.550707 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794089608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3331. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3331. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000085 -0.000000173 2 9 0.000000201 0.000000618 0.000000329 3 9 0.000000140 0.000000695 0.000000199 4 8 -0.000000023 0.000000121 -0.000000005 5 7 0.000000272 -0.000000054 0.000000482 6 7 0.000000130 -0.000000240 0.000000341 7 7 0.000000376 -0.000000052 0.000000668 8 7 -0.000000104 -0.000000093 -0.000000188 9 7 -0.000000425 -0.000001321 -0.000000549 10 6 0.000000283 -0.000000220 0.000000571 11 6 0.000000284 0.000000108 0.000000573 12 6 0.000000150 0.000000167 0.000000307 13 6 0.000000112 0.000000174 0.000000104 14 6 -0.000000008 0.000000320 -0.000000072 15 6 -0.000000071 0.000000423 -0.000000275 16 6 -0.000000081 0.000000123 -0.000000154 17 6 -0.000000069 -0.000000210 -0.000000250 18 6 -0.000000218 -0.000000276 -0.000000181 19 6 -0.000000516 -0.000001058 -0.000000627 20 6 -0.000000219 -0.000000475 -0.000000411 21 6 -0.000000244 -0.000000707 -0.000000300 22 6 -0.000000331 -0.000000898 -0.000000396 23 6 -0.000000327 -0.000000912 -0.000000490 24 6 -0.000000311 -0.000000706 -0.000000410 25 6 -0.000000274 -0.000000484 -0.000000352 26 6 0.000000156 0.000000436 0.000000177 27 6 0.000000078 0.000000482 0.000000186 28 6 0.000000255 0.000000663 0.000000122 29 6 0.000000254 0.000000833 0.000000339 30 6 0.000000251 0.000000826 0.000000365 31 6 0.000000285 0.000000597 0.000000216 32 1 0.000000265 -0.000000411 0.000000587 33 1 0.000000376 0.000000252 0.000000651 34 1 -0.000000039 -0.000000015 -0.000000089 35 1 0.000000070 0.000000397 0.000000034 36 1 -0.000000205 -0.000000280 -0.000000295 37 1 -0.000000249 -0.000000672 -0.000000294 38 1 -0.000000350 -0.000001040 -0.000000438 39 1 -0.000000359 -0.000000710 -0.000000493 40 1 -0.000000232 -0.000000349 -0.000000368 41 1 0.000000078 0.000000334 0.000000057 42 1 0.000000316 0.000000989 0.000000356 43 1 0.000000347 0.000000940 0.000000422 44 1 0.000000236 0.000000187 0.000000395 45 1 0.000000123 -0.000000063 0.000000206 46 1 -0.000000137 0.000000357 -0.000000327 47 1 -0.000000131 0.000000500 -0.000000360 48 1 -0.000000036 0.000000621 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= -1.05D-11 DEPred=-3.37D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00301 0.00354 0.00374 0.00784 Eigenvalues --- 0.00982 0.01052 0.01222 0.01486 0.01649 Eigenvalues --- 0.01814 0.01889 0.02021 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02212 0.02221 0.02228 Eigenvalues --- 0.02235 0.02241 0.02253 0.02263 0.02271 Eigenvalues --- 0.02290 0.02296 0.02300 0.02338 0.02386 Eigenvalues --- 0.02446 0.02499 0.02623 0.03272 0.04390 Eigenvalues --- 0.04665 0.04907 0.05122 0.05338 0.05519 Eigenvalues --- 0.05611 0.05981 0.06660 0.06873 0.07100 Eigenvalues --- 0.07356 0.08448 0.08616 0.09538 0.12696 Eigenvalues --- 0.14871 0.15534 0.15796 0.15958 0.15974 Eigenvalues --- 0.15998 0.16000 0.16001 0.16001 0.16008 Eigenvalues --- 0.16014 0.16041 0.16261 0.17315 0.17627 Eigenvalues --- 0.18995 0.19359 0.20898 0.22020 0.22123 Eigenvalues --- 0.22670 0.22994 0.23266 0.23468 0.23794 Eigenvalues --- 0.24150 0.24566 0.24838 0.24990 0.25019 Eigenvalues --- 0.25070 0.25512 0.25769 0.25945 0.26672 Eigenvalues --- 0.27670 0.29124 0.29552 0.30367 0.30532 Eigenvalues --- 0.32890 0.33797 0.34034 0.34505 0.34684 Eigenvalues --- 0.34729 0.34948 0.35020 0.35342 0.35482 Eigenvalues --- 0.35531 0.35569 0.35600 0.35617 0.35629 Eigenvalues --- 0.35864 0.36008 0.36193 0.36257 0.36544 Eigenvalues --- 0.38598 0.40217 0.40520 0.42415 0.42690 Eigenvalues --- 0.43324 0.43593 0.45889 0.46086 0.46462 Eigenvalues --- 0.46898 0.47087 0.47349 0.47781 0.47923 Eigenvalues --- 0.48476 0.48962 0.49722 0.51454 0.51913 Eigenvalues --- 0.52574 0.53117 0.53919 0.55639 0.59844 Eigenvalues --- 0.64978 0.66813 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.08980513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51060569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 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0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 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=-4.644734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927266 6.670277 2 9 0 -1.999782 10.813986 2.821645 3 9 0 2.357991 9.390874 -0.063532 4 8 0 1.085914 8.421957 4.459201 5 7 0 1.126915 11.192016 5.092789 6 7 0 2.131398 10.913709 5.954344 7 7 0 2.718896 12.602316 4.577000 8 7 0 -0.490005 7.382033 6.489534 9 7 0 3.765242 4.253745 11.995093 10 6 0 3.058258 11.782583 5.605689 11 6 0 1.499050 12.197948 4.282331 12 6 0 -0.103094 10.428070 5.111496 13 6 0 -0.055681 9.191851 4.174608 14 6 0 -1.349052 8.335754 4.370748 15 6 0 -1.361812 7.112865 3.442862 16 6 0 -1.474881 7.878244 5.800912 17 6 0 -2.192345 7.232038 8.032921 18 6 0 -0.872890 7.015630 7.765425 19 6 0 2.983647 4.723217 11.282512 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113958 6.374943 10.060931 22 6 0 0.817848 5.813062 10.915500 23 6 0 2.013634 5.304227 10.400055 24 6 0 2.264812 5.365305 9.026988 25 6 0 1.323978 5.926358 8.180231 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173756 9.302386 1.959473 28 6 0 1.274974 9.743791 0.651902 29 6 0 0.308095 10.531842 0.054441 30 6 0 -0.803973 10.887745 0.806873 31 6 0 -0.902304 10.445329 2.112532 32 1 0 4.010759 11.832270 6.114280 33 1 0 0.857130 12.599590 3.511685 34 1 0 0.928659 7.988717 5.319975 35 1 0 -2.207871 8.968108 4.136641 36 1 0 -2.742469 7.007120 8.933759 37 1 0 -1.027064 6.786665 10.475325 38 1 0 0.628470 5.773542 11.981771 39 1 0 3.192741 4.971383 8.629080 40 1 0 1.513662 5.968917 7.115000 41 1 0 1.952166 8.688737 2.391542 42 1 0 0.426749 10.856159 -0.972138 43 1 0 -1.595481 11.502507 0.395465 44 1 0 -0.928335 11.083137 4.832852 45 1 0 -0.246554 10.104539 6.141778 46 1 0 -0.475965 6.499783 3.616250 47 1 0 -2.249458 6.504245 3.627345 48 1 0 -1.371531 7.421341 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909011 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651218 4.233782 4.797092 0.000000 5 N 5.475590 3.882941 5.598866 2.841890 0.000000 6 N 5.959724 5.185595 6.211698 3.088254 1.352301 7 N 7.659719 5.342782 5.654922 4.489533 2.188467 8 N 2.551626 5.245106 7.422210 2.772582 4.368214 9 N 9.343158 12.665876 13.182597 9.019005 10.136181 10 C 7.239526 5.854302 6.192795 4.061820 2.083728 11 C 6.630860 4.036183 5.244422 3.802640 1.344332 12 C 4.115604 2.998295 5.823540 2.421511 1.448062 13 C 4.044329 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699392 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941680 4.272220 17 C 1.718857 6.326518 9.535128 4.993431 5.945022 18 C 2.540488 6.335484 8.796189 4.092161 5.346438 19 C 8.188875 11.555012 12.284591 7.989971 9.143604 20 C 3.985441 7.619116 9.500133 4.767173 6.045192 21 C 4.700883 8.698776 10.849476 6.083530 7.030390 22 C 6.073393 9.922640 11.649546 6.968643 7.933009 23 C 6.759393 10.193000 11.238591 6.773083 7.976177 24 C 6.291682 9.294146 9.942406 5.621174 7.122028 25 C 4.977407 7.978141 9.001760 4.486731 6.107232 26 C 5.270902 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673409 29 C 7.831940 3.614321 2.348999 4.945557 5.146965 30 C 6.918254 2.344078 3.605030 4.794922 4.710624 31 C 5.604861 1.357647 4.059144 3.681562 3.682011 32 H 8.023397 6.928561 6.845248 4.787927 3.125689 33 H 6.819182 3.438965 5.032953 4.289842 2.133996 34 H 4.132132 4.774889 5.743795 0.976401 3.217459 35 H 2.844801 2.275913 6.218302 3.354302 4.120773 36 H 2.454510 7.238906 10.613587 6.056397 6.873030 37 H 4.424730 8.703121 11.371367 6.582750 7.281375 38 H 6.770796 10.780616 12.695103 7.988267 8.778745 39 H 7.115421 9.737793 9.787248 5.808018 7.447769 40 H 4.918456 7.365587 7.997124 3.640555 5.614238 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114440 43 H 7.352675 2.554187 4.505509 5.761391 5.438079 44 H 4.186782 2.294645 6.135003 3.358376 2.074482 45 H 3.531353 3.821048 6.767484 2.727199 2.041910 46 H 4.197100 4.643895 5.470879 2.616254 5.173629 47 H 3.436930 4.391510 6.571437 3.936281 5.960085 48 H 4.593329 3.476458 4.882474 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138665 11.217021 7.629187 0.000000 10 C 1.317411 1.358429 5.721555 9.899884 0.000000 11 C 2.201082 1.318472 5.658721 11.301889 2.086848 12 C 2.437045 3.602312 3.365566 10.023483 3.474633 13 C 3.303872 4.414914 2.970347 10.007213 4.296103 14 C 4.611633 5.898669 2.477256 10.047359 5.729755 15 C 5.740773 6.933435 3.180363 10.373133 6.783886 16 C 4.716231 6.434483 1.300155 8.886155 5.985927 17 C 6.047308 8.056274 2.302716 7.749960 7.359874 18 C 5.244119 7.367363 1.381575 6.857869 6.545397 19 C 8.212058 10.349598 6.489084 1.157180 9.059058 20 C 5.617454 7.852268 2.467263 5.384278 6.834036 21 C 6.519668 8.768052 3.729681 4.825832 7.691210 22 C 7.235681 9.480745 4.874559 3.504871 8.297513 23 C 7.158526 9.363090 5.087009 2.591484 8.126886 24 C 6.343794 8.507814 4.253807 3.506637 7.315483 25 C 5.520885 7.713461 2.875410 4.828102 6.628074 26 C 4.036647 4.379923 4.430532 11.347597 4.669410 27 C 4.412758 4.486474 5.193969 11.529017 4.795583 28 C 5.497096 5.065814 6.539954 12.845622 5.645953 29 C 6.187012 5.527420 7.208931 13.926433 6.320135 30 C 5.925667 5.437298 6.684402 13.786368 6.224644 31 C 4.917545 4.882550 5.358351 12.561318 5.447610 32 H 2.097935 2.150607 6.340529 9.595743 1.080922 33 H 3.229944 2.145013 6.156725 12.250651 3.146001 34 H 3.225614 5.004224 1.936115 8.158027 4.360074 35 H 5.091037 6.137948 3.317047 10.938855 6.149104 36 H 6.920472 8.950646 3.344905 7.700853 8.217636 37 H 6.888225 9.090888 4.065639 5.629527 8.084702 38 H 8.062876 10.287500 5.831200 3.485584 9.092131 39 H 6.602416 8.653035 4.894028 3.488954 7.453283 40 H 5.116609 7.203888 2.530373 5.641519 6.201815 41 H 4.204305 4.547549 4.946233 10.732408 4.596310 42 H 7.133393 6.252675 8.281700 14.929383 7.144992 43 H 6.718441 6.108082 7.438956 14.691265 6.991578 44 H 3.263191 3.959250 4.078590 10.952988 4.120610 45 H 2.518837 4.181065 2.755402 9.197151 3.744997 46 H 5.634516 6.954933 3.005715 9.655958 6.660073 47 H 6.637032 7.922932 3.472508 10.548012 7.742515 48 H 6.093251 6.951985 4.187388 11.338400 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459872 2.976359 2.526768 1.506824 2.481731 17 C 7.235578 4.807735 4.826259 3.916738 4.666114 18 C 6.679406 4.390977 4.277585 3.673321 4.351212 19 C 10.347859 8.952920 8.929082 8.921614 9.276505 20 C 7.381915 5.363307 5.288546 4.937794 5.488800 21 C 8.360706 6.397255 6.525884 6.143974 6.774991 22 C 9.231996 7.472142 7.590711 7.341200 7.891814 23 C 9.231183 7.661799 7.625738 7.539917 7.941495 24 C 8.353632 6.824195 6.600964 6.600314 6.883954 25 C 7.386280 5.631970 5.349011 5.240462 5.573502 26 C 3.311770 2.515201 1.525465 2.537184 2.999012 27 C 3.726361 3.582284 2.535855 3.621213 3.663817 28 C 4.387837 4.717551 3.805883 4.764231 4.654447 29 C 4.697802 5.074806 4.347838 5.118540 5.095037 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680517 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589621 4.877041 5.918834 34 H 4.372606 2.656769 1.930887 2.491873 3.088192 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159103 5.768787 5.885694 4.952570 5.662804 37 H 8.603279 6.548604 6.813775 6.306283 7.047977 38 H 10.065400 8.330696 8.550128 8.270622 8.869496 39 H 8.601515 7.280890 6.943120 7.076741 7.226808 40 H 6.842884 5.148978 4.636383 4.618221 4.802246 41 H 4.011853 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121650 5.430623 6.168659 6.058337 43 H 5.016721 5.061876 4.689567 5.088411 5.348850 44 H 2.727283 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067408 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771967 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915706 11.880051 8.763039 29 C 6.575905 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731319 9.095978 31 C 4.530113 6.858604 6.612027 11.486154 7.766587 32 H 6.769399 7.957501 7.055234 8.848967 7.132076 33 H 5.741946 7.651895 7.229654 11.266991 8.081219 34 H 2.453672 4.203962 3.189467 7.101994 3.792256 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742548 2.723922 4.582050 2.157934 38 H 6.859800 5.067309 4.644829 2.671892 3.401659 39 H 6.183451 5.870700 4.631868 2.673202 3.401298 40 H 3.782029 4.021510 2.685944 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789722 6.929755 42 H 7.639267 10.054104 9.632432 13.940128 10.624543 43 H 6.509124 8.770626 8.658552 13.618186 9.865808 44 H 3.392225 5.164216 5.014746 9.866626 6.127696 45 H 2.565417 3.951429 3.545404 8.112951 4.480142 46 H 2.769609 4.794698 4.199917 8.596317 5.102750 47 H 2.685561 4.465651 4.390918 9.442406 5.585117 48 H 3.436812 5.699339 5.407595 10.257409 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076675 9.033582 7.932796 6.724836 27 C 8.709866 9.618341 9.377318 8.163380 7.079404 28 C 10.090000 11.000048 10.736938 9.502262 8.441027 29 C 10.843790 11.852820 11.716167 10.537003 9.395263 30 C 10.318870 11.426594 11.451800 10.367500 9.138378 31 C 8.964741 10.095003 10.179227 9.145871 7.886343 32 H 7.897580 8.335302 8.060504 7.304371 6.809314 33 H 9.087457 10.043654 10.099974 9.205162 8.157531 34 H 5.115465 6.004636 5.847296 4.733871 3.548333 35 H 6.797513 8.066115 8.394967 7.543246 6.170642 36 H 2.929033 4.246049 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272971 9.067197 8.694537 7.427792 6.444710 42 H 11.920666 12.919046 12.754173 11.554673 10.434262 43 H 11.041198 12.201028 12.310005 11.272546 10.010958 44 H 7.082592 8.235378 8.546621 7.776925 6.547537 45 H 5.411768 6.506777 6.803261 6.090298 4.907042 46 H 6.456047 7.444769 7.324443 6.170492 4.939487 47 H 6.779978 7.937462 8.092193 7.129652 5.816542 48 H 7.837405 8.941971 8.944474 7.836960 6.554086 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456303 7.219591 7.227886 33 H 3.152501 3.658029 4.063070 4.065656 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987515 5.043779 4.091857 36 H 7.308859 8.321403 9.603040 10.028555 9.212128 37 H 8.334625 9.148344 10.513972 11.153646 10.504646 38 H 10.052109 10.639386 12.022760 12.845437 12.372764 39 H 8.157782 8.204727 9.491527 10.619055 10.590750 40 H 5.910551 6.148740 7.488543 8.492654 8.328191 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649805 4.730406 5.436795 5.220575 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990307 4.953301 0.000000 35 H 2.825545 7.126418 4.792959 3.492464 0.000000 36 H 7.857266 8.765708 8.580893 5.244058 5.209953 37 H 9.128948 8.358020 9.264587 5.643351 6.806754 38 H 11.025912 9.087106 10.880697 7.026850 8.932868 39 H 9.444516 7.352901 9.477994 5.018022 8.082229 40 H 7.134413 6.451034 7.575008 2.764766 5.631658 41 H 3.363251 5.289460 4.212909 3.180145 4.519881 42 H 3.383837 8.000953 4.830057 6.932881 6.050255 43 H 2.132238 8.015206 4.114574 6.555060 4.560110 44 H 2.794212 5.157316 2.689424 3.641587 2.568125 45 H 4.096458 4.594619 3.789563 2.556010 3.026353 46 H 4.243851 7.403126 6.244656 2.663188 3.059891 47 H 4.431887 8.588540 6.842332 3.894750 2.516294 48 H 3.073293 7.889845 5.746787 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822768 10.110540 7.366453 5.468159 42 H 11.089899 12.235962 13.916804 11.595892 9.511484 43 H 9.717333 11.142973 13.115239 11.548813 9.243351 44 H 6.059904 7.092737 9.040048 8.291451 6.109566 45 H 4.859914 5.513358 7.323163 6.660684 4.598792 46 H 5.802615 6.887156 8.469305 6.397177 4.059764 47 H 5.352941 6.961956 8.866387 7.548811 5.158622 48 H 6.692612 8.111358 9.929697 8.104565 5.718495 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491024 6.391105 6.054257 4.763601 4.407401 47 H 4.894166 6.874336 5.987935 4.915777 4.826605 48 H 3.557144 5.135886 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794823726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1364 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2200 1118. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000020 0.000000069 -0.000000147 2 9 0.000000266 0.000000580 0.000000288 3 9 0.000000180 0.000000698 0.000000170 4 8 0.000000013 0.000000105 -0.000000007 5 7 0.000000229 0.000000000 0.000000362 6 7 0.000000140 -0.000000203 0.000000373 7 7 0.000000348 -0.000000118 0.000000629 8 7 -0.000000077 -0.000000069 -0.000000360 9 7 -0.000000417 -0.000001337 -0.000000545 10 6 0.000000311 -0.000000183 0.000000621 11 6 0.000000331 0.000000085 0.000000663 12 6 0.000000193 0.000000096 0.000000307 13 6 0.000000064 0.000000250 0.000000128 14 6 -0.000000022 0.000000266 -0.000000012 15 6 -0.000000075 0.000000461 -0.000000239 16 6 -0.000000115 0.000000103 -0.000000114 17 6 -0.000000343 -0.000000127 -0.000000200 18 6 -0.000000211 -0.000000235 -0.000000346 19 6 -0.000000720 -0.000000929 -0.000000824 20 6 -0.000000224 -0.000000494 -0.000000195 21 6 -0.000000253 -0.000000672 -0.000000173 22 6 -0.000000094 -0.000000942 -0.000000502 23 6 -0.000000303 -0.000000949 -0.000000351 24 6 -0.000000342 -0.000000780 -0.000000214 25 6 -0.000000094 -0.000000601 -0.000000453 26 6 0.000000191 0.000000420 0.000000140 27 6 0.000000144 0.000000488 0.000000085 28 6 0.000000165 0.000000662 0.000000262 29 6 0.000000290 0.000000823 0.000000301 30 6 0.000000292 0.000000811 0.000000316 31 6 0.000000139 0.000000633 0.000000343 32 1 0.000000257 -0.000000395 0.000000583 33 1 0.000000379 0.000000250 0.000000639 34 1 -0.000000064 -0.000000014 -0.000000077 35 1 0.000000074 0.000000403 0.000000010 36 1 -0.000000166 -0.000000292 -0.000000281 37 1 -0.000000228 -0.000000623 -0.000000319 38 1 -0.000000353 -0.000000993 -0.000000459 39 1 -0.000000398 -0.000000739 -0.000000521 40 1 -0.000000274 -0.000000369 -0.000000416 41 1 0.000000069 0.000000356 0.000000060 42 1 0.000000310 0.000000991 0.000000365 43 1 0.000000327 0.000000944 0.000000423 44 1 0.000000225 0.000000184 0.000000371 45 1 0.000000104 -0.000000065 0.000000233 46 1 -0.000000134 0.000000344 -0.000000336 47 1 -0.000000122 0.000000497 -0.000000369 48 1 -0.000000031 0.000000607 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 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 0.000000367 RMS 0.000000064 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 34 DE= -5.64D-11 DEPred=-4.64D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00302 0.00372 0.00549 0.00781 Eigenvalues --- 0.00975 0.01057 0.01220 0.01481 0.01649 Eigenvalues --- 0.01814 0.01889 0.02019 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02212 0.02220 0.02226 Eigenvalues --- 0.02235 0.02240 0.02253 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02300 0.02336 0.02385 Eigenvalues --- 0.02449 0.02499 0.02621 0.03272 0.04386 Eigenvalues --- 0.04648 0.04913 0.05119 0.05329 0.05518 Eigenvalues --- 0.05611 0.05978 0.06657 0.06781 0.06904 Eigenvalues --- 0.07478 0.08447 0.08622 0.09524 0.12696 Eigenvalues --- 0.14840 0.15534 0.15783 0.15952 0.15966 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16009 Eigenvalues --- 0.16015 0.16041 0.16245 0.17336 0.17638 Eigenvalues --- 0.18978 0.19327 0.20984 0.22015 0.22121 Eigenvalues --- 0.22886 0.23020 0.23228 0.23469 0.23801 Eigenvalues --- 0.24119 0.24567 0.24844 0.24988 0.25022 Eigenvalues --- 0.25067 0.25436 0.25743 0.25932 0.26584 Eigenvalues --- 0.27531 0.29091 0.29546 0.30348 0.30548 Eigenvalues --- 0.32878 0.33774 0.33970 0.34499 0.34680 Eigenvalues --- 0.34725 0.34943 0.35022 0.35328 0.35481 Eigenvalues --- 0.35531 0.35572 0.35599 0.35613 0.35639 Eigenvalues --- 0.35879 0.35997 0.36192 0.36252 0.36515 Eigenvalues --- 0.38553 0.40233 0.40412 0.42499 0.42740 Eigenvalues --- 0.43319 0.43573 0.45826 0.46094 0.46443 Eigenvalues --- 0.46905 0.47083 0.47324 0.47761 0.47884 Eigenvalues --- 0.48451 0.48906 0.49796 0.51394 0.51982 Eigenvalues --- 0.52588 0.53133 0.53910 0.55656 0.59856 Eigenvalues --- 0.64930 0.66851 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.62954192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46808250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.519741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976126 7.927290 6.670285 2 9 0 -1.999791 10.813969 2.821632 3 9 0 2.358007 9.390890 -0.063522 4 8 0 1.085918 8.421970 4.459207 5 7 0 1.126899 11.192027 5.092791 6 7 0 2.131375 10.913732 5.954358 7 7 0 2.718877 12.602335 4.577012 8 7 0 -0.490002 7.382026 6.489530 9 7 0 3.765233 4.253707 11.995080 10 6 0 3.058232 11.782612 5.605710 11 6 0 1.499036 12.197958 4.282332 12 6 0 -0.103105 10.428076 5.111492 13 6 0 -0.055681 9.191854 4.174608 14 6 0 -1.349047 8.335748 4.370745 15 6 0 -1.361794 7.112855 3.442864 16 6 0 -1.474877 7.878243 5.800911 17 6 0 -2.192334 7.232062 8.032929 18 6 0 -0.872884 7.015636 7.765426 19 6 0 2.983641 4.723187 11.282501 20 6 0 0.122265 6.433583 8.683379 21 6 0 -0.113930 6.374988 10.060936 22 6 0 0.817873 5.813097 10.915502 23 6 0 2.013632 5.304207 10.400048 24 6 0 2.264785 5.365240 9.026974 25 6 0 1.323955 5.926302 8.180220 26 6 0 0.064278 9.651574 2.725017 27 6 0 1.173764 9.302394 1.959477 28 6 0 1.274984 9.743798 0.651906 29 6 0 0.308100 10.531838 0.054439 30 6 0 -0.803975 10.887733 0.806866 31 6 0 -0.902307 10.445319 2.112524 32 1 0 4.010727 11.832308 6.114312 33 1 0 0.857122 12.599591 3.511676 34 1 0 0.928661 7.988725 5.319978 35 1 0 -2.207869 8.968095 4.136633 36 1 0 -2.742455 7.007156 8.933773 37 1 0 -1.027014 6.786753 10.475334 38 1 0 0.628515 5.773613 11.981777 39 1 0 3.192694 4.971274 8.629059 40 1 0 1.513620 5.968827 7.114984 41 1 0 1.952177 8.688754 2.391551 42 1 0 0.426756 10.856154 -0.972141 43 1 0 -1.595487 11.502487 0.395452 44 1 0 -0.928349 11.083137 4.832844 45 1 0 -0.246569 10.104545 6.141774 46 1 0 -0.475943 6.499780 3.616258 47 1 0 -2.249436 6.504230 3.627345 48 1 0 -1.371510 7.421328 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908999 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651212 4.233781 4.797092 0.000000 5 N 5.475565 3.882948 5.598865 2.841887 0.000000 6 N 5.959694 5.185601 6.211706 3.088257 1.352301 7 N 7.659693 5.342793 5.654924 4.489530 2.188467 8 N 2.551626 5.245109 7.422209 2.772584 4.368222 9 N 9.343156 12.665886 13.182595 9.019009 10.136206 10 C 7.239496 5.854311 6.192806 4.061823 2.083728 11 C 6.630837 4.036194 5.244417 3.802635 1.344332 12 C 4.115582 2.998298 5.823539 2.421510 1.448062 13 C 4.044320 2.870777 4.881317 1.406047 2.498449 14 C 2.846420 2.994127 5.875228 2.438096 3.848375 15 C 3.699408 3.806732 5.596526 2.956016 5.055244 16 C 1.735502 4.215462 7.167334 2.941679 4.272216 17 C 1.718857 6.326511 9.535128 4.993426 5.945001 18 C 2.540487 6.335483 8.796187 4.092159 5.346433 19 C 8.188873 11.555021 12.284589 7.989975 9.143626 20 C 3.985440 7.619119 9.500131 4.767173 6.045196 21 C 4.700885 8.698766 10.849460 6.083514 7.030362 22 C 6.073394 9.922634 11.649532 6.968631 7.932991 23 C 6.759391 10.193008 11.238588 6.773085 7.976195 24 C 6.291680 9.294166 9.942417 5.621194 7.122080 25 C 4.977405 7.978160 9.001773 4.486754 6.107283 26 C 5.270896 2.370839 3.620097 2.358620 3.018031 27 C 6.426835 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345110 4.034665 4.673410 29 C 7.831937 3.614321 2.348999 4.945557 5.146968 30 C 6.918248 2.344078 3.605030 4.794922 4.710629 31 C 5.604853 1.357648 4.059144 3.681562 3.682016 32 H 8.023365 6.928570 6.845264 4.787931 3.125689 33 H 6.819164 3.438976 5.032938 4.289834 2.133996 34 H 4.132126 4.774889 5.743794 0.976401 3.217461 35 H 2.844800 2.275911 6.218302 3.354302 4.120776 36 H 2.454511 7.238897 10.613587 6.056392 6.873005 37 H 4.424733 8.703098 11.371341 6.582720 7.281315 38 H 6.770798 10.780604 12.695080 7.988246 8.778708 39 H 7.115417 9.737822 9.787271 5.808053 7.447850 40 H 4.918451 7.365617 7.997153 3.640603 5.614324 41 H 6.570812 4.507722 2.585552 2.257605 3.774143 42 H 8.863663 4.503623 2.588884 5.988262 6.114443 43 H 7.352668 2.554187 4.505509 5.761390 5.438085 44 H 4.186759 2.294648 6.135001 3.358376 2.074482 45 H 3.531324 3.821048 6.767483 2.727198 2.041910 46 H 4.197116 4.643895 5.470884 2.616255 5.173629 47 H 3.436956 4.391508 6.571440 3.936281 5.960085 48 H 4.593343 3.476458 4.882477 3.361002 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430686 6.419210 0.000000 9 N 9.138695 11.217049 7.629186 0.000000 10 C 1.317411 1.358429 5.721561 9.899914 0.000000 11 C 2.201082 1.318472 5.658728 11.301914 2.086848 12 C 2.437045 3.602312 3.365576 10.023505 3.474633 13 C 3.303875 4.414915 2.970350 10.007221 4.296107 14 C 4.611634 5.898670 2.477255 10.047357 5.729757 15 C 5.740775 6.933437 3.180354 10.373116 6.783890 16 C 4.716226 6.434480 1.300156 8.886154 5.985923 17 C 6.047281 8.056251 2.302716 7.749957 7.359847 18 C 5.244110 7.367356 1.381575 6.857868 6.545388 19 C 8.212083 10.349621 6.489083 1.157180 9.059084 20 C 5.617456 7.852270 2.467263 5.384277 6.834037 21 C 6.519630 8.768014 3.729677 4.825832 7.691167 22 C 7.235655 9.480718 4.874557 3.504870 8.297482 23 C 7.158546 9.363107 5.087009 2.591483 8.126905 24 C 6.343857 8.507873 4.253810 3.506637 7.315550 25 C 5.520946 7.713516 2.875414 4.828102 6.628136 26 C 4.036654 4.379928 4.430534 11.347603 4.669419 27 C 4.412766 4.486476 5.193969 11.529019 4.795593 28 C 5.497104 5.065819 6.539954 12.845623 5.645965 29 C 6.187021 5.527429 7.208931 13.926436 6.320149 30 C 5.925676 5.437310 6.684403 13.786374 6.224657 31 C 4.917553 4.882560 5.358352 12.561325 5.447621 32 H 2.097935 2.150607 6.340534 9.595775 1.080922 33 H 3.229944 2.145013 6.156731 12.250674 3.146001 34 H 3.225620 5.004225 1.936115 8.158032 4.360080 35 H 5.091038 6.137952 3.317048 10.938857 6.149107 36 H 6.920439 8.950617 3.344906 7.700850 8.217601 37 H 6.888149 9.090814 4.065632 5.629528 8.084620 38 H 8.062827 10.287449 5.831196 3.485583 9.092074 39 H 6.602516 8.653131 4.894033 3.488954 7.453391 40 H 5.116713 7.203983 2.530381 5.641519 6.201921 41 H 4.204311 4.547547 4.946232 10.732408 4.596317 42 H 7.133402 6.252684 8.281700 14.929385 7.145006 43 H 6.718450 6.108096 7.438957 14.691273 6.991592 44 H 3.263189 3.959251 4.078601 10.953011 4.120609 45 H 2.518834 4.181065 2.755414 9.197176 3.744994 46 H 5.634518 6.954933 3.005703 9.655935 6.660077 47 H 6.637033 7.922934 3.472497 10.547990 7.742518 48 H 6.093254 6.951988 4.187380 11.338382 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459870 2.976357 2.526767 1.506824 2.481732 17 C 7.235559 4.807720 4.826252 3.916739 4.666123 18 C 6.679402 4.390976 4.277583 3.673320 4.351210 19 C 10.347880 8.952939 8.929088 8.921612 9.276488 20 C 7.381920 5.363314 5.288548 4.937793 5.488792 21 C 8.360676 6.397236 6.525870 6.143969 6.774990 22 C 9.231976 7.472132 7.590702 7.341196 7.891809 23 C 9.231200 7.661816 7.625743 7.539916 7.941480 24 C 8.353684 6.824237 6.600985 6.600316 6.883932 25 C 7.386329 5.632012 5.349033 5.240464 5.573482 26 C 3.311772 2.515201 1.525466 2.537185 2.999013 27 C 3.726358 3.582283 2.535855 3.621215 3.663819 28 C 4.387835 4.717550 3.805883 4.764232 4.654450 29 C 4.697805 5.074805 4.347837 5.118540 5.095038 30 C 4.370287 4.385466 3.844169 4.417123 4.637818 31 C 3.680524 3.103680 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222081 6.632732 7.633732 33 H 1.080404 2.863027 3.589618 4.877042 5.918834 34 H 4.372606 2.656773 1.930887 2.491871 3.088185 35 H 4.918779 2.740789 2.164122 1.091901 2.153851 36 H 8.159080 5.768769 5.885687 4.952571 5.662816 37 H 8.603217 6.548560 6.813747 6.306274 7.047983 38 H 10.065360 8.330672 8.550110 8.270616 8.869495 39 H 8.601597 7.280951 6.943153 7.076746 7.226780 40 H 6.842968 5.149047 4.636423 4.618227 4.802215 41 H 4.011846 3.827206 2.732014 3.865217 3.817214 42 H 5.528083 6.121650 5.430623 6.168659 6.058339 43 H 5.016731 5.061877 4.689568 5.088411 5.348850 44 H 2.727286 1.089852 2.184440 2.817565 4.228837 45 H 3.299551 1.089373 2.176967 2.735077 4.180676 46 H 6.067407 4.219744 2.781301 2.168488 1.091173 47 H 6.848255 4.712324 3.512176 2.172050 1.091955 48 H 5.883351 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973322 4.402731 3.771968 2.452171 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933464 3.763015 2.452833 2.418638 25 C 4.159885 3.753798 2.486927 3.718359 1.398057 26 C 3.869731 6.254619 5.764734 10.297680 6.772067 27 C 4.878537 7.245945 6.567121 10.543414 7.385566 28 C 6.128155 8.532914 7.915704 11.880051 8.763039 29 C 6.575904 8.988715 8.556736 12.921623 9.554519 30 C 5.869210 8.216293 7.963633 12.731324 9.095979 31 C 4.530111 6.858599 6.612026 11.486160 7.766589 32 H 6.769394 7.957470 7.055223 8.848994 7.132074 33 H 5.741945 7.651880 7.229651 11.267011 8.081224 34 H 2.453670 4.203957 3.189464 7.101997 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821013 2.742556 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183454 5.870695 4.631868 2.673201 3.401298 40 H 3.782033 4.021503 2.685942 4.591381 2.147494 41 H 4.901567 7.150110 6.297525 9.789721 6.929752 42 H 7.639266 10.054102 9.632430 13.940129 10.624543 43 H 6.509123 8.770622 8.658551 13.618192 9.865809 44 H 3.392225 5.164202 5.014746 9.866647 6.127705 45 H 2.565414 3.951409 3.545402 8.112974 4.480152 46 H 2.769610 4.794708 4.199913 8.596296 5.102740 47 H 2.685563 4.465666 4.390917 9.442385 5.585108 48 H 3.436812 5.699348 5.407593 10.257392 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036384 9.076665 9.033585 7.932814 6.724855 27 C 8.709851 9.618328 9.377319 8.163395 7.079421 28 C 10.089986 11.000035 10.736938 9.502276 8.441042 29 C 10.843777 11.852809 11.716168 10.537018 9.395278 30 C 10.318859 11.426585 11.451804 10.367517 9.138394 31 C 8.964730 10.094995 10.179232 9.145889 7.886361 32 H 7.897531 8.335265 8.060522 7.304443 6.809378 33 H 9.087432 10.043638 10.099990 9.205208 8.157574 34 H 5.115449 6.004625 5.847299 4.733890 3.548356 35 H 6.797511 8.066114 8.394969 7.543251 6.170647 36 H 2.929040 4.246053 5.260262 5.270392 4.274551 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272954 9.067182 8.694535 7.427806 6.444726 42 H 11.920653 12.919034 12.754174 11.554687 10.434276 43 H 11.041188 12.201021 12.310010 11.272563 10.010974 44 H 7.082577 8.235372 8.546639 7.776965 6.547576 45 H 5.411748 6.506769 6.803282 6.090344 4.907089 46 H 6.456044 7.444761 7.324424 6.170464 4.939460 47 H 6.779984 7.937461 8.092175 7.129620 5.816511 48 H 7.837403 8.941965 8.944459 7.836940 6.554068 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640690 5.631295 6.456319 7.219608 7.227902 33 H 3.152497 3.658017 4.063060 4.065651 3.606341 34 H 3.200944 3.616458 4.999112 5.880343 5.636884 35 H 2.760879 4.035741 4.987515 5.043778 4.091855 36 H 7.308854 8.321400 9.603039 10.028552 9.212123 37 H 8.334598 9.148317 10.513946 11.153621 10.504622 38 H 10.052091 10.639365 12.022740 12.845418 12.372748 39 H 8.157812 8.204755 9.491553 10.619081 10.590777 40 H 5.910586 6.148774 7.488573 8.492682 8.328219 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980724 4.912103 4.966477 4.032636 45 H 3.460641 4.489142 5.708232 6.127470 5.420824 46 H 3.319631 3.649809 4.730410 5.436798 5.220577 47 H 4.009145 4.725442 5.636450 5.960560 5.409211 48 H 2.672755 3.194923 3.929411 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990314 4.953298 0.000000 35 H 2.825544 7.126421 4.792964 3.492462 0.000000 36 H 7.857260 8.765668 8.580875 5.244052 5.209954 37 H 9.128924 8.357929 9.264534 5.643323 6.806747 38 H 11.025897 9.087040 10.880663 7.026832 8.932865 39 H 9.444545 7.353021 9.478065 5.018055 8.082237 40 H 7.134444 6.451147 7.575081 2.764816 5.631666 41 H 3.363251 5.289472 4.212894 3.180143 4.519881 42 H 3.383837 8.000971 4.830052 6.932880 6.050255 43 H 2.132238 8.015221 4.114581 6.555059 4.560108 44 H 2.794213 5.157315 2.689428 3.641590 2.568129 45 H 4.096459 4.594615 3.789565 2.556015 3.026352 46 H 4.243852 7.403131 6.244653 2.663181 3.059891 47 H 4.431887 8.588543 6.842332 3.894744 2.516294 48 H 3.073293 7.889852 5.746786 3.763156 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316836 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282011 4.950821 4.296449 0.000000 40 H 4.743448 4.291362 4.950475 2.471199 0.000000 41 H 8.226057 8.822740 10.110517 7.366481 5.468194 42 H 11.089897 12.235937 13.916785 11.595916 9.511510 43 H 9.717328 11.142950 13.115224 11.548840 9.243379 44 H 6.059887 7.092697 9.040029 8.291509 6.109628 45 H 4.859890 5.513310 7.323140 6.660750 4.598866 46 H 5.802627 6.887160 8.469301 6.397141 4.059724 47 H 5.352960 6.961975 8.866394 7.548767 5.158573 48 H 6.692623 8.111360 9.929694 8.104540 5.718469 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965373 4.506814 0.000000 45 H 4.571993 7.185128 6.065809 1.770809 0.000000 46 H 3.491029 6.391108 6.054258 4.763603 4.407400 47 H 4.894168 6.874337 5.987934 4.915780 4.826604 48 H 3.557146 5.135888 4.550705 4.420700 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724357 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791648370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000007 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3469 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000260 0.000000130 -0.000000120 2 9 0.000000340 0.000000567 0.000000271 3 9 0.000000333 0.000000631 0.000000042 4 8 0.000000149 -0.000000062 0.000000102 5 7 0.000000184 0.000000288 0.000000306 6 7 0.000000244 -0.000000004 0.000000753 7 7 0.000000251 0.000000325 0.000000979 8 7 -0.000000317 0.000000031 -0.000000219 9 7 -0.000000619 -0.000001179 -0.000000763 10 6 0.000000348 -0.000000775 0.000000184 11 6 0.000000248 -0.000000352 0.000000535 12 6 0.000000192 -0.000000228 0.000000173 13 6 -0.000000157 0.000000520 -0.000000032 14 6 0.000000116 0.000000290 -0.000000006 15 6 -0.000000110 0.000000574 -0.000000160 16 6 0.000000315 -0.000000041 -0.000000023 17 6 -0.000000165 -0.000000212 -0.000000377 18 6 -0.000000011 -0.000000287 -0.000000188 19 6 -0.000000097 -0.000001343 -0.000000184 20 6 -0.000000217 -0.000000489 -0.000000347 21 6 -0.000000284 -0.000000645 -0.000000533 22 6 -0.000000413 -0.000000881 -0.000000472 23 6 -0.000000391 -0.000000868 -0.000000515 24 6 -0.000000395 -0.000000610 -0.000000568 25 6 -0.000000365 -0.000000472 -0.000000375 26 6 0.000000055 0.000000472 0.000000216 27 6 0.000000295 0.000000395 0.000000089 28 6 -0.000000087 0.000000724 0.000000487 29 6 0.000000339 0.000000873 0.000000138 30 6 0.000000349 0.000000783 0.000000387 31 6 0.000000125 0.000000696 0.000000368 32 1 0.000000281 -0.000000361 0.000000562 33 1 0.000000378 0.000000325 0.000000603 34 1 0.000000021 -0.000000102 -0.000000045 35 1 -0.000000022 0.000000471 0.000000006 36 1 -0.000000184 -0.000000293 -0.000000294 37 1 -0.000000263 -0.000000708 -0.000000258 38 1 -0.000000370 -0.000001071 -0.000000355 39 1 -0.000000293 -0.000000703 -0.000000496 40 1 -0.000000203 -0.000000307 -0.000000355 41 1 0.000000043 0.000000363 0.000000010 42 1 0.000000281 0.000000984 0.000000394 43 1 0.000000324 0.000000947 0.000000426 44 1 0.000000164 0.000000262 0.000000282 45 1 0.000000127 -0.000000033 0.000000302 46 1 -0.000000117 0.000000344 -0.000000329 47 1 -0.000000143 0.000000457 -0.000000363 48 1 -0.000000019 0.000000575 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001343 RMS 0.000000434 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 0.000000085 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= 8.46D-11 DEPred=-2.52D-11 R=-3.36D+00 Trust test=-3.36D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00310 0.00365 0.00387 0.00788 Eigenvalues --- 0.00986 0.01013 0.01199 0.01505 0.01653 Eigenvalues --- 0.01816 0.01891 0.02022 0.02111 0.02125 Eigenvalues --- 0.02175 0.02189 0.02212 0.02220 0.02229 Eigenvalues --- 0.02234 0.02240 0.02254 0.02264 0.02272 Eigenvalues --- 0.02292 0.02299 0.02305 0.02344 0.02379 Eigenvalues --- 0.02446 0.02498 0.02624 0.03270 0.04333 Eigenvalues --- 0.04652 0.05027 0.05119 0.05353 0.05524 Eigenvalues --- 0.05612 0.05985 0.06658 0.06850 0.07283 Eigenvalues --- 0.07364 0.08437 0.08643 0.09524 0.12702 Eigenvalues --- 0.14902 0.15437 0.15813 0.15964 0.15969 Eigenvalues --- 0.15998 0.16001 0.16001 0.16002 0.16008 Eigenvalues --- 0.16016 0.16038 0.16302 0.17359 0.17755 Eigenvalues --- 0.19007 0.19327 0.20866 0.21951 0.22019 Eigenvalues --- 0.22610 0.23010 0.23337 0.23479 0.23797 Eigenvalues --- 0.24142 0.24563 0.24831 0.24988 0.25019 Eigenvalues --- 0.25091 0.25478 0.25739 0.25920 0.26587 Eigenvalues --- 0.27606 0.29177 0.29573 0.30376 0.30619 Eigenvalues --- 0.32898 0.33751 0.34088 0.34498 0.34693 Eigenvalues --- 0.34726 0.34947 0.35018 0.35321 0.35483 Eigenvalues --- 0.35532 0.35567 0.35592 0.35609 0.35634 Eigenvalues --- 0.35869 0.35995 0.36202 0.36259 0.36510 Eigenvalues --- 0.38624 0.40220 0.40385 0.42538 0.42577 Eigenvalues --- 0.43223 0.43517 0.45568 0.46086 0.46413 Eigenvalues --- 0.46929 0.47054 0.47351 0.47829 0.47937 Eigenvalues --- 0.48452 0.48834 0.49809 0.51349 0.51975 Eigenvalues --- 0.52577 0.53104 0.53912 0.55698 0.59802 Eigenvalues --- 0.65074 0.66916 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.38405257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59421526D-03 Quartic linear search produced a step of -0.90720. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 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0.00281 D83 0.00777 -0.00000 -0.00000 0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 0.00000 -0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 -0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 -0.00000 0.00000 0.00000 3.14065 D94 0.00206 -0.00000 -0.00000 0.00000 0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D97 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.403685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670279 2 9 0 -1.999783 10.813981 2.821641 3 9 0 2.357998 9.390878 -0.063527 4 8 0 1.085912 8.421956 4.459203 5 7 0 1.126912 11.192016 5.092789 6 7 0 2.131394 10.913710 5.954346 7 7 0 2.718893 12.602317 4.577002 8 7 0 -0.490006 7.382033 6.489533 9 7 0 3.765244 4.253741 11.995088 10 6 0 3.058254 11.782585 5.605691 11 6 0 1.499047 12.197948 4.282331 12 6 0 -0.103096 10.428070 5.111495 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349054 8.335753 4.370748 15 6 0 -1.361817 7.112865 3.442861 16 6 0 -1.474882 7.878243 5.800912 17 6 0 -2.192343 7.232042 8.032923 18 6 0 -0.872889 7.015632 7.765426 19 6 0 2.983649 4.723214 11.282508 20 6 0 0.122262 6.433586 8.683380 21 6 0 -0.113955 6.374946 10.060932 22 6 0 0.817852 5.813065 10.915499 23 6 0 2.013636 5.304226 10.400053 24 6 0 2.264811 5.365302 9.026985 25 6 0 1.323977 5.926356 8.180229 26 6 0 0.064278 9.651571 2.725019 27 6 0 1.173759 9.302386 1.959475 28 6 0 1.274979 9.743792 0.651905 29 6 0 0.308100 10.531841 0.054442 30 6 0 -0.803970 10.887742 0.806872 31 6 0 -0.902303 10.445325 2.112530 32 1 0 4.010754 11.832274 6.114284 33 1 0 0.857128 12.599590 3.511684 34 1 0 0.928657 7.988717 5.319978 35 1 0 -2.207871 8.968110 4.136643 36 1 0 -2.742467 7.007127 8.933763 37 1 0 -1.027059 6.786671 10.475326 38 1 0 0.628477 5.773547 11.981770 39 1 0 3.192739 4.971376 8.629076 40 1 0 1.513660 5.968913 7.114997 41 1 0 1.952169 8.688739 2.391546 42 1 0 0.426756 10.856159 -0.972137 43 1 0 -1.595479 11.502503 0.395462 44 1 0 -0.928338 11.083135 4.832850 45 1 0 -0.246557 10.104539 6.141777 46 1 0 -0.475971 6.499782 3.616246 47 1 0 -2.249463 6.504246 3.627345 48 1 0 -1.371538 7.421342 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909011 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651216 4.233781 4.797092 0.000000 5 N 5.475588 3.882942 5.598863 2.841891 0.000000 6 N 5.959721 5.185596 6.211695 3.088256 1.352301 7 N 7.659716 5.342783 5.654917 4.489535 2.188467 8 N 2.551626 5.245105 7.422209 2.772580 4.368214 9 N 9.343158 12.665875 13.182590 9.019002 10.136182 10 C 7.239523 5.854303 6.192790 4.061822 2.083728 11 C 6.630858 4.036185 5.244418 3.802642 1.344331 12 C 4.115602 2.998296 5.823538 2.421511 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498450 14 C 2.846419 2.994126 5.875229 2.438097 3.848374 15 C 3.699392 3.806727 5.596528 2.956019 5.055246 16 C 1.735502 4.215464 7.167334 2.941679 4.272220 17 C 1.718857 6.326518 9.535129 4.993429 5.945018 18 C 2.540487 6.335483 8.796188 4.092158 5.346436 19 C 8.188874 11.555012 12.284585 7.989968 9.143604 20 C 3.985441 7.619116 9.500130 4.767170 6.045190 21 C 4.700884 8.698776 10.849472 6.083526 7.030387 22 C 6.073393 9.922640 11.649541 6.968639 7.933006 23 C 6.759393 10.193000 11.238585 6.773079 7.976177 24 C 6.291682 9.294146 9.942401 5.621171 7.122030 25 C 4.977407 7.978141 9.001756 4.486728 6.107233 26 C 5.270903 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659311 28 C 7.588977 4.071502 1.345110 4.034664 4.673407 29 C 7.831942 3.614321 2.348999 4.945557 5.146963 30 C 6.918255 2.344078 3.605030 4.794922 4.710623 31 C 5.604862 1.357647 4.059144 3.681562 3.682011 32 H 8.023394 6.928562 6.845244 4.787929 3.125689 33 H 6.819181 3.438967 5.032949 4.289844 2.133996 34 H 4.132131 4.774889 5.743796 0.976401 3.217459 35 H 2.844801 2.275911 6.218305 3.354302 4.120771 36 H 2.454511 7.238906 10.613587 6.056395 6.873025 37 H 4.424731 8.703121 11.371364 6.582746 7.281371 38 H 6.770797 10.780616 12.695097 7.988262 8.778742 39 H 7.115420 9.737793 9.787243 5.808017 7.447773 40 H 4.918455 7.365587 7.997122 3.640554 5.614241 41 H 6.570814 4.507722 2.585551 2.257605 3.774144 42 H 8.863668 4.503623 2.588884 5.988262 6.114438 43 H 7.352676 2.554187 4.505509 5.761390 5.438078 44 H 4.186780 2.294646 6.135001 3.358376 2.074481 45 H 3.531350 3.821049 6.767482 2.727199 2.041910 46 H 4.197101 4.643890 5.470881 2.616258 5.173632 47 H 3.436931 4.391505 6.571444 3.936283 5.960086 48 H 4.593329 3.476451 4.882483 3.361008 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138666 11.217021 7.629186 0.000000 10 C 1.317411 1.358429 5.721555 9.899884 0.000000 11 C 2.201082 1.318472 5.658721 11.301889 2.086848 12 C 2.437045 3.602312 3.365565 10.023484 3.474633 13 C 3.303872 4.414915 2.970345 10.007212 4.296104 14 C 4.611633 5.898669 2.477256 10.047359 5.729756 15 C 5.740776 6.933437 3.180365 10.373135 6.783889 16 C 4.716231 6.434483 1.300155 8.886154 5.985927 17 C 6.047303 8.056270 2.302716 7.749959 7.359869 18 C 5.244116 7.367360 1.381575 6.857868 6.545394 19 C 8.212058 10.349597 6.489083 1.157180 9.059058 20 C 5.617451 7.852266 2.467263 5.384277 6.834033 21 C 6.519664 8.768047 3.729681 4.825832 7.691205 22 C 7.235677 9.480741 4.874559 3.504870 8.297508 23 C 7.158526 9.363089 5.087009 2.591483 8.126885 24 C 6.343796 8.507815 4.253808 3.506637 7.315485 25 C 5.520886 7.713462 2.875410 4.828102 6.628075 26 C 4.036647 4.379923 4.430531 11.347594 4.669410 27 C 4.412757 4.486472 5.193968 11.529012 4.795582 28 C 5.497093 5.065811 6.539953 12.845617 5.645950 29 C 6.187010 5.527417 7.208930 13.926429 6.320133 30 C 5.925666 5.437298 6.684401 13.786365 6.224643 31 C 4.917545 4.882550 5.358350 12.561316 5.447610 32 H 2.097936 2.150607 6.340529 9.595743 1.080922 33 H 3.229944 2.145012 6.156725 12.250652 3.146001 34 H 3.225614 5.004224 1.936113 8.158024 4.360075 35 H 5.091034 6.137946 3.317046 10.938854 6.149102 36 H 6.920466 8.950641 3.344906 7.700853 8.217629 37 H 6.888218 9.090881 4.065639 5.629527 8.084695 38 H 8.062871 10.287494 5.831200 3.485584 9.092125 39 H 6.602422 8.653039 4.894029 3.488954 7.453288 40 H 5.116613 7.203891 2.530373 5.641518 6.201819 41 H 4.204303 4.547546 4.946231 10.732402 4.596307 42 H 7.133391 6.252671 8.281699 14.929378 7.144989 43 H 6.718441 6.108082 7.438955 14.691263 6.991578 44 H 3.263191 3.959250 4.078590 10.952990 4.120610 45 H 2.518837 4.181065 2.755402 9.197153 3.744997 46 H 5.634521 6.954936 3.005718 9.655961 6.660078 47 H 6.637034 7.922933 3.472509 10.548013 7.742518 48 H 6.093255 6.951987 4.187390 11.338402 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545369 1.563388 0.000000 15 C 5.894686 3.919094 2.561956 1.535120 0.000000 16 C 5.459872 2.976358 2.526767 1.506824 2.481732 17 C 7.235574 4.807732 4.826257 3.916739 4.666117 18 C 6.679404 4.390975 4.277583 3.673321 4.351215 19 C 10.347858 8.952920 8.929080 8.921613 9.276507 20 C 7.381914 5.363306 5.288545 4.937794 5.488802 21 C 8.360703 6.397253 6.525882 6.143974 6.774994 22 C 9.231993 7.472140 7.590709 7.341200 7.891816 23 C 9.231182 7.661799 7.625736 7.539917 7.941497 24 C 8.353633 6.824196 6.600963 6.600314 6.883956 25 C 7.386280 5.631971 5.349010 5.240462 5.573505 26 C 3.311770 2.515200 1.525465 2.537185 2.999012 27 C 3.726359 3.582283 2.535855 3.621215 3.663821 28 C 4.387834 4.717549 3.805882 4.764233 4.654451 29 C 4.697799 5.074804 4.347837 5.118541 5.095038 30 C 4.370279 4.385465 3.844169 4.417123 4.637815 31 C 3.680517 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222077 6.632731 7.633731 33 H 1.080404 2.863027 3.589622 4.877041 5.918834 34 H 4.372606 2.656769 1.930887 2.491875 3.088196 35 H 4.918773 2.740784 2.164121 1.091901 2.153851 36 H 8.159099 5.768783 5.885693 4.952571 5.662807 37 H 8.603274 6.548601 6.813773 6.306283 7.047980 38 H 10.065396 8.330694 8.550125 8.270622 8.869499 39 H 8.601519 7.280893 6.943120 7.076741 7.226810 40 H 6.842886 5.148980 4.636382 4.618221 4.802247 41 H 4.011850 3.827207 2.732014 3.865219 3.817218 42 H 5.528077 6.121649 5.430623 6.168660 6.058338 43 H 5.016721 5.061875 4.689567 5.088411 5.348847 44 H 2.727284 1.089852 2.184438 2.817561 4.228832 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067410 4.219745 2.781301 2.168487 1.091173 47 H 6.848254 4.712323 3.512177 2.172051 1.091955 48 H 5.883350 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027727 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764734 10.297672 6.772065 27 C 4.878537 7.245947 6.567121 10.543408 7.385564 28 C 6.128155 8.532915 7.915704 11.880045 8.763037 29 C 6.575905 8.988718 8.556737 12.921617 9.554518 30 C 5.869212 8.216297 7.963634 12.731316 9.095977 31 C 4.530113 6.858604 6.612026 11.486152 7.766586 32 H 6.769399 7.957495 7.055231 8.848967 7.132073 33 H 5.741946 7.651892 7.229652 11.266991 8.081217 34 H 2.453671 4.203959 3.189464 7.101991 3.792253 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742549 2.723922 4.582049 2.157934 38 H 6.859801 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870700 4.631868 2.673201 3.401298 40 H 3.782029 4.021510 2.685944 4.591381 2.147494 41 H 4.901567 7.150111 6.297526 9.789716 6.929751 42 H 7.639267 10.054104 9.632431 13.940124 10.624542 43 H 6.509124 8.770627 8.658552 13.618184 9.865807 44 H 3.392225 5.164213 5.014744 9.866627 6.127696 45 H 2.565417 3.951425 3.545402 8.112952 4.480142 46 H 2.769610 4.794703 4.199921 8.596321 5.102755 47 H 2.685561 4.465654 4.390920 9.442407 5.585120 48 H 3.436812 5.699342 5.407598 10.257411 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076672 9.033579 7.932794 6.724834 27 C 8.709863 9.618337 9.377314 8.163377 7.079402 28 C 10.089997 11.000043 10.736934 9.502258 8.441024 29 C 10.843788 11.852817 11.716163 10.537000 9.395261 30 C 10.318869 11.426592 11.451798 10.367498 9.138376 31 C 8.964740 10.095001 10.179226 9.145870 7.886342 32 H 7.897574 8.335297 8.060502 7.304373 6.809315 33 H 9.087454 10.043652 10.099973 9.205163 8.157531 34 H 5.115461 6.004632 5.847293 4.733869 3.548331 35 H 6.797513 8.066115 8.394967 7.543246 6.170641 36 H 2.929033 4.246050 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272967 9.067192 8.694532 7.427788 6.444706 42 H 11.920664 12.919043 12.754170 11.554670 10.434260 43 H 11.041198 12.201027 12.310003 11.272544 10.010956 44 H 7.082591 8.235378 8.546622 7.776926 6.547537 45 H 5.411766 6.506777 6.803263 6.090300 4.907044 46 H 6.456052 7.444774 7.324447 6.170496 4.939491 47 H 6.779982 7.937465 8.092196 7.129654 5.816544 48 H 7.837408 8.941974 8.944476 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631280 6.456300 7.219589 7.227886 33 H 3.152501 3.658027 4.063067 4.065654 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760881 4.035744 4.987518 5.043782 4.091858 36 H 7.308858 8.321402 9.603041 10.028555 9.212128 37 H 8.334623 9.148341 10.513969 11.153644 10.504645 38 H 10.052106 10.639381 12.022756 12.845434 12.372762 39 H 8.157781 8.204724 9.491523 10.619052 10.590748 40 H 5.910549 6.148738 7.488541 8.492652 8.328189 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966477 4.032635 45 H 3.460641 4.489142 5.708232 6.127470 5.420824 46 H 3.319628 3.649806 4.730407 5.436793 5.220571 47 H 4.009145 4.725444 5.636452 5.960561 5.409211 48 H 2.672756 3.194928 3.929415 4.240294 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990308 4.953301 0.000000 35 H 2.825545 7.126416 4.792957 3.492464 0.000000 36 H 7.857266 8.765700 8.580889 5.244055 5.209953 37 H 9.128947 8.358012 9.264583 5.643346 6.806754 38 H 11.025910 9.087099 10.880694 7.026846 8.932868 39 H 9.444515 7.352907 9.477997 5.018022 8.082229 40 H 7.134411 6.451039 7.575010 2.764766 5.631658 41 H 3.363251 5.289458 4.212906 3.180145 4.519884 42 H 3.383837 8.000950 4.830054 6.932881 6.050258 43 H 2.132238 8.015206 4.114574 6.555060 4.560111 44 H 2.794212 5.157316 2.689424 3.641586 2.568120 45 H 4.096458 4.594619 3.789563 2.556009 3.026349 46 H 4.243847 7.403132 6.244657 2.663195 3.059891 47 H 4.431886 8.588543 6.842331 3.894754 2.516295 48 H 3.073289 7.889849 5.746787 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822764 10.110535 7.366450 5.468157 42 H 11.089900 12.235960 13.916801 11.595888 9.511481 43 H 9.717334 11.142972 13.115237 11.548811 9.243350 44 H 6.059901 7.092735 9.040048 8.291453 6.109568 45 H 4.859909 5.513355 7.323161 6.660688 4.598795 46 H 5.802619 6.887160 8.469310 6.397180 4.059767 47 H 5.352945 6.961959 8.866390 7.548812 5.158623 48 H 6.692615 8.111360 9.929700 8.104568 5.718497 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965373 4.506812 0.000000 45 H 4.571993 7.185127 6.065808 1.770810 0.000000 46 H 3.491029 6.391103 6.054252 4.763600 4.407404 47 H 4.894172 6.874339 5.987933 4.915775 4.826605 48 H 3.557154 5.135888 4.550700 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796199597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000014 0.000021 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3511 3433. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000170 -0.000000124 2 9 0.000000228 0.000000616 0.000000306 3 9 0.000000171 0.000000682 0.000000171 4 8 0.000000030 0.000000165 -0.000000027 5 7 0.000000296 -0.000000109 0.000000432 6 7 0.000000200 -0.000000264 0.000000395 7 7 0.000000372 -0.000000083 0.000000674 8 7 -0.000000066 -0.000000100 -0.000000086 9 7 -0.000000492 -0.000001268 -0.000000609 10 6 0.000000213 -0.000000196 0.000000570 11 6 0.000000296 0.000000134 0.000000579 12 6 0.000000152 0.000000189 0.000000321 13 6 0.000000109 0.000000173 0.000000120 14 6 0.000000013 0.000000347 -0.000000041 15 6 -0.000000032 0.000000494 -0.000000214 16 6 -0.000000106 0.000000109 -0.000000137 17 6 -0.000000146 -0.000000328 -0.000000330 18 6 -0.000000140 -0.000000238 -0.000000205 19 6 -0.000000293 -0.000001206 -0.000000434 20 6 -0.000000253 -0.000000493 -0.000000363 21 6 -0.000000253 -0.000000565 -0.000000357 22 6 -0.000000485 -0.000000868 -0.000000377 23 6 -0.000000326 -0.000000907 -0.000000484 24 6 -0.000000294 -0.000000653 -0.000000569 25 6 -0.000000348 -0.000000575 -0.000000428 26 6 0.000000110 0.000000471 0.000000156 27 6 0.000000123 0.000000467 0.000000166 28 6 0.000000210 0.000000670 0.000000168 29 6 0.000000247 0.000000845 0.000000313 30 6 0.000000269 0.000000820 0.000000376 31 6 0.000000238 0.000000611 0.000000207 32 1 0.000000259 -0.000000421 0.000000568 33 1 0.000000370 0.000000259 0.000000624 34 1 -0.000000100 -0.000000064 -0.000000091 35 1 0.000000019 0.000000347 -0.000000021 36 1 -0.000000191 -0.000000306 -0.000000307 37 1 -0.000000238 -0.000000709 -0.000000296 38 1 -0.000000369 -0.000001073 -0.000000390 39 1 -0.000000308 -0.000000689 -0.000000496 40 1 -0.000000213 -0.000000309 -0.000000339 41 1 0.000000058 0.000000328 0.000000054 42 1 0.000000313 0.000000986 0.000000360 43 1 0.000000349 0.000000947 0.000000429 44 1 0.000000215 0.000000215 0.000000389 45 1 0.000000106 -0.000000078 0.000000232 46 1 -0.000000106 0.000000338 -0.000000314 47 1 -0.000000120 0.000000504 -0.000000365 48 1 -0.000000030 0.000000616 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000062 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 36 DE= -6.82D-11 DEPred=-3.40D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00268 0.00314 0.00379 0.00785 Eigenvalues --- 0.00985 0.01043 0.01230 0.01513 0.01651 Eigenvalues --- 0.01815 0.01891 0.02025 0.02110 0.02125 Eigenvalues --- 0.02175 0.02188 0.02212 0.02220 0.02229 Eigenvalues --- 0.02234 0.02240 0.02254 0.02263 0.02272 Eigenvalues --- 0.02292 0.02299 0.02307 0.02344 0.02389 Eigenvalues --- 0.02447 0.02498 0.02627 0.03268 0.04393 Eigenvalues --- 0.04675 0.04953 0.05114 0.05373 0.05523 Eigenvalues --- 0.05614 0.05987 0.06661 0.06874 0.07273 Eigenvalues --- 0.07359 0.08448 0.08646 0.09542 0.12702 Eigenvalues --- 0.14943 0.15566 0.15807 0.15962 0.15970 Eigenvalues --- 0.15999 0.16001 0.16001 0.16002 0.16009 Eigenvalues --- 0.16016 0.16040 0.16303 0.17359 0.17683 Eigenvalues --- 0.19007 0.19375 0.20986 0.22016 0.22113 Eigenvalues --- 0.22655 0.23014 0.23317 0.23463 0.23793 Eigenvalues --- 0.24151 0.24569 0.24842 0.24990 0.25020 Eigenvalues --- 0.25088 0.25547 0.25751 0.25927 0.26638 Eigenvalues --- 0.27803 0.29243 0.29571 0.30362 0.30757 Eigenvalues --- 0.32920 0.33762 0.34056 0.34518 0.34691 Eigenvalues --- 0.34726 0.34948 0.35033 0.35416 0.35483 Eigenvalues --- 0.35532 0.35571 0.35593 0.35612 0.35639 Eigenvalues --- 0.35880 0.35997 0.36227 0.36259 0.36617 Eigenvalues --- 0.38583 0.40243 0.40522 0.42542 0.42715 Eigenvalues --- 0.43360 0.43591 0.45877 0.46092 0.46394 Eigenvalues --- 0.46991 0.47142 0.47383 0.47801 0.47943 Eigenvalues --- 0.48482 0.48981 0.49940 0.51416 0.51953 Eigenvalues --- 0.52561 0.53110 0.53909 0.55665 0.59866 Eigenvalues --- 0.65022 0.66856 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.16295261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47677466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00001 -0.00001 1.25200 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 -0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 0.00000 0.00000 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D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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=-2.103238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927237 6.670269 2 9 0 -1.999774 10.814003 2.821654 3 9 0 2.357974 9.390856 -0.063542 4 8 0 1.085906 8.421944 4.459194 5 7 0 1.126935 11.192002 5.092785 6 7 0 2.131422 10.913683 5.954332 7 7 0 2.718925 12.602290 4.576991 8 7 0 -0.490008 7.382044 6.489539 9 7 0 3.765253 4.253787 11.995107 10 6 0 3.058287 11.782552 5.605674 11 6 0 1.499073 12.197934 4.282329 12 6 0 -0.103079 10.428067 5.111497 13 6 0 -0.055683 9.191848 4.174608 14 6 0 -1.349060 8.335763 4.370752 15 6 0 -1.361839 7.112879 3.442860 16 6 0 -1.474886 7.878245 5.800915 17 6 0 -2.192356 7.232008 8.032912 18 6 0 -0.872896 7.015623 7.765425 19 6 0 2.983655 4.723250 11.282523 20 6 0 0.122258 6.433587 8.683382 21 6 0 -0.113991 6.374887 10.060926 22 6 0 0.817819 5.813016 10.915498 23 6 0 2.013639 5.304250 10.400063 24 6 0 2.264846 5.365386 9.027004 25 6 0 1.324008 5.926428 8.180245 26 6 0 0.064273 9.651572 2.725018 27 6 0 1.173746 9.302375 1.959467 28 6 0 1.274963 9.743781 0.651896 29 6 0 0.308089 10.531842 0.054440 30 6 0 -0.803973 10.887755 0.806878 31 6 0 -0.902303 10.445337 2.112536 32 1 0 4.010792 11.832228 6.114259 33 1 0 0.857151 12.599585 3.511689 34 1 0 0.928654 7.988712 5.319973 35 1 0 -2.207873 8.968128 4.136655 36 1 0 -2.742485 7.007077 8.933745 37 1 0 -1.027125 6.786554 10.475313 38 1 0 0.628417 5.773451 11.981762 39 1 0 3.192802 4.971518 8.629105 40 1 0 1.513717 5.969030 7.115019 41 1 0 1.952152 8.688718 2.391532 42 1 0 0.426742 10.856160 -0.972139 43 1 0 -1.595477 11.502524 0.395473 44 1 0 -0.928317 11.083141 4.832859 45 1 0 -0.246538 10.104535 6.141779 46 1 0 -0.475995 6.499789 3.616237 47 1 0 -2.249487 6.504265 3.627348 48 1 0 -1.371565 7.421361 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909029 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475623 3.882941 5.598865 2.841891 0.000000 6 N 5.959758 5.185595 6.211693 3.088253 1.352301 7 N 7.659752 5.342780 5.654922 4.489535 2.188467 8 N 2.551626 5.245104 7.422210 2.772580 4.368203 9 N 9.343159 12.665868 13.182599 9.019002 10.136152 10 C 7.239560 5.854301 6.192791 4.061821 2.083728 11 C 6.630892 4.036182 5.244425 3.802643 1.344332 12 C 4.115635 2.998296 5.823540 2.421512 1.448061 13 C 4.044341 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875226 2.438095 3.848374 15 C 3.699371 3.806728 5.596521 2.956018 5.055244 16 C 1.735503 4.215469 7.167332 2.941679 4.272224 17 C 1.718857 6.326530 9.535129 4.993437 5.945048 18 C 2.540488 6.335488 8.796191 4.092164 5.346444 19 C 8.188876 11.555005 12.284593 7.989969 9.143577 20 C 3.985441 7.619116 9.500134 4.767174 6.045186 21 C 4.700882 8.698792 10.849495 6.083551 7.030427 22 C 6.073392 9.922651 11.649563 6.968661 7.933033 23 C 6.759394 10.192995 11.238592 6.773081 7.976156 24 C 6.291685 9.294126 9.942389 5.621150 7.121963 25 C 4.977411 7.978121 9.001742 4.486704 6.107169 26 C 5.270911 2.370839 3.620097 2.358620 3.018029 27 C 6.426842 3.619339 2.345802 2.651700 3.659312 28 C 7.588979 4.071502 1.345110 4.034664 4.673409 29 C 7.831946 3.614321 2.348999 4.945556 5.146964 30 C 6.918264 2.344078 3.605030 4.794922 4.710623 31 C 5.604873 1.357648 4.059144 3.681562 3.682011 32 H 8.023431 6.928559 6.845242 4.787926 3.125688 33 H 6.819212 3.438964 5.032960 4.289846 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217452 35 H 2.844803 2.275914 6.218304 3.354301 4.120771 36 H 2.454509 7.238920 10.613588 6.056404 6.873062 37 H 4.424727 8.703154 11.371400 6.582787 7.281452 38 H 6.770794 10.780637 12.695130 7.988294 8.778793 39 H 7.115424 9.737760 9.787216 5.807977 7.447669 40 H 4.918462 7.365553 7.997087 3.640496 5.614130 41 H 6.570814 4.507722 2.585551 2.257604 3.774146 42 H 8.863671 4.503623 2.588884 5.988262 6.114439 43 H 7.352687 2.554187 4.505509 5.761390 5.438078 44 H 4.186816 2.294646 6.135004 3.358377 2.074481 45 H 3.531389 3.821049 6.767483 2.727199 2.041911 46 H 4.197081 4.643889 5.470870 2.616255 5.173629 47 H 3.436896 4.391508 6.571436 3.936281 5.960085 48 H 4.593309 3.476450 4.882477 3.361009 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419194 0.000000 9 N 9.138631 11.216985 7.629188 0.000000 10 C 1.317411 1.358428 5.721545 9.899845 0.000000 11 C 2.201082 1.318472 5.658712 11.301858 2.086848 12 C 2.437045 3.602312 3.365556 10.023463 3.474633 13 C 3.303870 4.414915 2.970343 10.007207 4.296103 14 C 4.611632 5.898668 2.477258 10.047363 5.729754 15 C 5.740773 6.933435 3.180376 10.373158 6.783887 16 C 4.716235 6.434488 1.300155 8.886156 5.985932 17 C 6.047337 8.056302 2.302716 7.749961 7.359904 18 C 5.244126 7.367370 1.381576 6.857869 6.545405 19 C 8.212026 10.349566 6.489084 1.157180 9.059024 20 C 5.617448 7.852263 2.467263 5.384278 6.834031 21 C 6.519713 8.768096 3.729686 4.825832 7.691258 22 C 7.235711 9.480776 4.874563 3.504870 8.297546 23 C 7.158501 9.363065 5.087010 2.591483 8.126860 24 C 6.343714 8.507737 4.253805 3.506637 7.315399 25 C 5.520808 7.713389 2.875406 4.828102 6.627995 26 C 4.036644 4.379922 4.430531 11.347593 4.669408 27 C 4.412754 4.486474 5.193968 11.529016 4.795581 28 C 5.497091 5.065813 6.539954 12.845622 5.645949 29 C 6.187008 5.527418 7.208931 13.926431 6.320131 30 C 5.925664 5.437296 6.684401 13.786363 6.224641 31 C 4.917543 4.882548 5.358349 12.561312 5.447608 32 H 2.097935 2.150607 6.340518 9.595698 1.080922 33 H 3.229944 2.145013 6.156717 12.250624 3.146001 34 H 3.225604 5.004218 1.936112 8.158025 4.360067 35 H 5.091033 6.137945 3.317045 10.938853 6.149101 36 H 6.920509 8.950683 3.344906 7.700857 8.217674 37 H 6.888315 9.090978 4.065648 5.629526 8.084798 38 H 8.062935 10.287561 5.831205 3.485584 9.092197 39 H 6.602292 8.652911 4.894023 3.488955 7.453148 40 H 5.116477 7.203767 2.530365 5.641518 6.201681 41 H 4.204301 4.547551 4.946232 10.732409 4.596308 42 H 7.133389 6.252672 8.281700 14.929382 7.144988 43 H 6.718439 6.108080 7.438955 14.691260 6.991575 44 H 3.263192 3.959249 4.078581 10.952966 4.120610 45 H 2.518839 4.181066 2.755389 9.197127 3.744998 46 H 5.634516 6.954932 3.005734 9.655991 6.660074 47 H 6.637031 7.922932 3.472521 10.548039 7.742516 48 H 6.093252 6.951986 4.187401 11.338427 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976364 2.526769 1.506824 2.481730 17 C 7.235603 4.807758 4.826268 3.916738 4.666104 18 C 6.679412 4.390982 4.277588 3.673323 4.351217 19 C 10.347831 8.952901 8.929077 8.921617 9.276528 20 C 7.381910 5.363303 5.288546 4.937796 5.488812 21 C 8.360744 6.397283 6.525903 6.143982 6.774995 22 C 9.232022 7.472160 7.590725 7.341206 7.891823 23 C 9.231161 7.661784 7.625734 7.539921 7.941516 24 C 8.353566 6.824148 6.600941 6.600313 6.883984 25 C 7.386217 5.631922 5.348986 5.240460 5.573532 26 C 3.311771 2.515201 1.525466 2.537184 2.999009 27 C 3.726364 3.582284 2.535855 3.621213 3.663815 28 C 4.387839 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347838 5.118540 5.095033 30 C 4.370280 4.385466 3.844170 4.417123 4.637813 31 C 3.680517 3.103680 2.557370 3.122408 3.617487 32 H 3.130246 4.461069 5.222075 6.632729 7.633728 33 H 1.080404 2.863026 3.589623 4.877041 5.918834 34 H 4.372601 2.656763 1.930885 2.491875 3.088202 35 H 4.918772 2.740785 2.164120 1.091901 2.153851 36 H 8.159135 5.768814 5.885705 4.952569 5.662790 37 H 8.603358 6.548664 6.813812 6.306295 7.047972 38 H 10.065451 8.330731 8.550152 8.270631 8.869500 39 H 8.601411 7.280819 6.943082 7.076738 7.226847 40 H 6.842777 5.148897 4.636334 4.618216 4.802287 41 H 4.011856 3.827208 2.732014 3.865215 3.817211 42 H 5.528081 6.121650 5.430623 6.168659 6.058333 43 H 5.016720 5.061876 4.689568 5.088412 5.348845 44 H 2.727282 1.089852 2.184439 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781299 2.168487 1.091173 47 H 6.848253 4.712323 3.512175 2.172051 1.091955 48 H 5.883349 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452833 2.418638 25 C 4.159881 3.753807 2.486928 3.718359 1.398057 26 C 3.869734 6.254631 5.764739 10.297672 6.772068 27 C 4.878536 7.245951 6.567124 10.543412 7.385568 28 C 6.128155 8.532919 7.915708 11.880050 8.763041 29 C 6.575906 8.988723 8.556740 12.921619 9.554521 30 C 5.869214 8.216305 7.963638 12.731315 9.095979 31 C 4.530116 6.858613 6.612031 11.486149 7.766588 32 H 6.769403 7.957531 7.055242 8.848928 7.132070 33 H 5.741951 7.651917 7.229658 11.266967 8.081214 34 H 2.453672 4.203967 3.189470 7.101991 3.792257 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742538 2.723923 4.582048 2.157935 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870706 4.631869 2.673202 3.401298 40 H 3.782025 4.021519 2.685946 4.591381 2.147494 41 H 4.901565 7.150114 6.297529 9.789722 6.929756 42 H 7.639268 10.054108 9.632435 13.940126 10.624545 43 H 6.509127 8.770635 8.658556 13.618181 9.865809 44 H 3.392231 5.164239 5.014750 9.866606 6.127691 45 H 2.565423 3.951456 3.545409 8.112929 4.480136 46 H 2.769610 4.794691 4.199925 8.596349 5.102769 47 H 2.685558 4.465631 4.390919 9.442431 5.585128 48 H 3.436811 5.699330 5.407600 10.257433 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036416 9.076690 9.033579 7.932776 6.724815 27 C 8.709885 9.618357 9.377318 8.163361 7.079384 28 C 10.090019 11.000064 10.736938 9.502244 8.441008 29 C 10.843809 11.852836 11.716166 10.536986 9.395245 30 C 10.318888 11.426608 11.451797 10.367482 9.138359 31 C 8.964759 10.095016 10.179224 9.145852 7.886323 32 H 7.897631 8.335339 8.060474 7.304276 6.809228 33 H 9.087491 10.043677 10.099955 9.205104 8.157475 34 H 5.115484 6.004651 5.847294 4.733849 3.548306 35 H 6.797517 8.066118 8.394966 7.543241 6.170636 36 H 2.929024 4.246044 5.260269 5.270409 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272990 9.067214 8.694538 7.427773 6.444688 42 H 11.920684 12.919061 12.754173 11.554656 10.434245 43 H 11.041216 12.201041 12.310002 11.272528 10.010940 44 H 7.082618 8.235394 8.546605 7.776880 6.547493 45 H 5.411797 6.506795 6.803243 6.090246 4.906989 46 H 6.456057 7.444785 7.324472 6.170533 4.939526 47 H 6.779971 7.937463 8.092216 7.129694 5.816583 48 H 7.837411 8.941982 8.944496 7.836990 6.554114 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640676 5.631277 6.456297 7.219586 7.227882 33 H 3.152505 3.658035 4.063077 4.065661 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035743 4.987517 5.043783 4.091860 36 H 7.308867 8.321407 9.603044 10.028560 9.212136 37 H 8.334660 9.148378 10.514006 11.153680 10.504679 38 H 10.052134 10.639412 12.022787 12.845462 12.372788 39 H 8.157747 8.204692 9.491494 10.619023 10.590717 40 H 5.910508 6.148698 7.488505 8.492618 8.328156 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032637 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319623 3.649797 4.730397 5.436785 5.220566 47 H 4.009143 4.725439 5.636447 5.960557 5.409209 48 H 2.672754 3.194924 3.929409 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990299 4.953298 0.000000 35 H 2.825547 7.126415 4.792957 3.492463 0.000000 36 H 7.857277 8.765748 8.580922 5.244065 5.209953 37 H 9.128982 8.358123 9.264658 5.643384 6.806763 38 H 11.025935 9.087180 10.880743 7.026874 8.932873 39 H 9.444482 7.352748 9.477902 5.017986 8.082221 40 H 7.134375 6.450891 7.574914 2.764707 5.631650 41 H 3.363251 5.289457 4.212915 3.180145 4.519882 42 H 3.383837 8.000947 4.830061 6.932881 6.050259 43 H 2.132238 8.015202 4.114574 6.555060 4.560113 44 H 2.794213 5.157316 2.689421 3.641581 2.568122 45 H 4.096459 4.594620 3.789562 2.556002 3.026348 46 H 4.243843 7.403126 6.244655 2.663202 3.059891 47 H 4.431886 8.588540 6.842331 3.894758 2.516296 48 H 3.073287 7.889846 5.746786 3.763175 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.709058 2.456946 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291363 4.950474 2.471197 0.000000 41 H 8.226061 8.822802 10.110567 7.366417 5.468113 42 H 11.089904 12.235995 13.916830 11.595860 9.511450 43 H 9.717343 11.143005 13.115261 11.548781 9.243319 44 H 6.059932 7.092793 9.040080 8.291384 6.109494 45 H 4.859946 5.513423 7.323198 6.660609 4.598705 46 H 5.802603 6.887155 8.469315 6.397228 4.059820 47 H 5.352916 6.961931 8.866378 7.548867 5.158685 48 H 6.692599 8.111356 9.929704 8.104603 5.718532 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770809 0.000000 46 H 3.491019 6.391095 6.054248 4.763600 4.407404 47 H 4.894165 6.874334 5.987933 4.915776 4.826605 48 H 3.557150 5.135883 4.550697 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794332596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000014 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000110 -0.000000220 2 9 0.000000320 0.000000553 0.000000301 3 9 0.000000197 0.000000686 0.000000129 4 8 0.000000021 0.000000034 0.000000117 5 7 0.000000146 0.000000126 0.000000156 6 7 0.000000244 0.000000059 0.000000548 7 7 0.000000173 0.000000107 0.000000686 8 7 -0.000000149 -0.000000120 -0.000000096 9 7 -0.000000581 -0.000001228 -0.000000711 10 6 0.000000440 -0.000000670 0.000000593 11 6 0.000000380 0.000000020 0.000000684 12 6 0.000000063 -0.000000218 0.000000233 13 6 0.000000128 0.000000653 0.000000076 14 6 0.000000010 0.000000184 0.000000077 15 6 0.000000031 0.000000474 -0.000000211 16 6 -0.000000253 0.000000157 -0.000000197 17 6 -0.000000250 -0.000000154 -0.000000250 18 6 -0.000000063 -0.000000258 -0.000000445 19 6 -0.000000202 -0.000001244 -0.000000329 20 6 -0.000000225 -0.000000505 -0.000000163 21 6 -0.000000268 -0.000000647 -0.000000478 22 6 -0.000000170 -0.000000948 -0.000000447 23 6 -0.000000579 -0.000000787 -0.000000472 24 6 -0.000000413 -0.000000668 -0.000000552 25 6 -0.000000183 -0.000000597 -0.000000354 26 6 0.000000022 0.000000420 0.000000209 27 6 0.000000223 0.000000465 0.000000033 28 6 0.000000151 0.000000633 0.000000395 29 6 0.000000243 0.000000876 0.000000212 30 6 0.000000367 0.000000798 0.000000292 31 6 0.000000139 0.000000627 0.000000459 32 1 0.000000301 -0.000000331 0.000000575 33 1 0.000000385 0.000000237 0.000000647 34 1 0.000000023 -0.000000053 -0.000000117 35 1 -0.000000029 0.000000397 -0.000000013 36 1 -0.000000125 -0.000000320 -0.000000262 37 1 -0.000000251 -0.000000606 -0.000000295 38 1 -0.000000327 -0.000001025 -0.000000407 39 1 -0.000000337 -0.000000760 -0.000000478 40 1 -0.000000275 -0.000000346 -0.000000386 41 1 0.000000070 0.000000369 0.000000045 42 1 0.000000299 0.000000990 0.000000386 43 1 0.000000319 0.000000947 0.000000424 44 1 0.000000227 0.000000204 0.000000331 45 1 0.000000132 -0.000000027 0.000000237 46 1 -0.000000188 0.000000350 -0.000000367 47 1 -0.000000174 0.000000450 -0.000000378 48 1 -0.000000021 0.000000587 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001244 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 0.000000188 RMS 0.000000060 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 37 DE= 4.55D-12 DEPred=-2.10D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00303 0.00351 0.00380 0.00785 Eigenvalues --- 0.00980 0.01044 0.01217 0.01509 0.01651 Eigenvalues --- 0.01815 0.01890 0.02025 0.02109 0.02125 Eigenvalues --- 0.02175 0.02189 0.02212 0.02220 0.02228 Eigenvalues --- 0.02234 0.02241 0.02253 0.02263 0.02273 Eigenvalues --- 0.02291 0.02299 0.02307 0.02341 0.02388 Eigenvalues --- 0.02451 0.02498 0.02625 0.03271 0.04391 Eigenvalues --- 0.04666 0.04948 0.05116 0.05364 0.05521 Eigenvalues --- 0.05613 0.05989 0.06658 0.06865 0.07186 Eigenvalues --- 0.07374 0.08446 0.08640 0.09536 0.12705 Eigenvalues --- 0.14923 0.15561 0.15795 0.15950 0.15974 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16017 0.16043 0.16281 0.17381 0.17707 Eigenvalues --- 0.18997 0.19356 0.21030 0.22010 0.22091 Eigenvalues --- 0.22743 0.23025 0.23277 0.23463 0.23810 Eigenvalues --- 0.24125 0.24566 0.24840 0.24989 0.25019 Eigenvalues --- 0.25081 0.25511 0.25742 0.25935 0.26556 Eigenvalues --- 0.27818 0.29250 0.29561 0.30361 0.30864 Eigenvalues --- 0.32915 0.33788 0.34012 0.34524 0.34689 Eigenvalues --- 0.34724 0.34950 0.35028 0.35424 0.35481 Eigenvalues --- 0.35532 0.35571 0.35593 0.35610 0.35640 Eigenvalues --- 0.35874 0.35988 0.36211 0.36262 0.36631 Eigenvalues --- 0.38576 0.40261 0.40569 0.42560 0.42721 Eigenvalues --- 0.43312 0.43542 0.45876 0.46092 0.46390 Eigenvalues --- 0.47000 0.47201 0.47388 0.47807 0.47975 Eigenvalues --- 0.48473 0.48986 0.49980 0.51326 0.52002 Eigenvalues --- 0.52576 0.53145 0.53899 0.55638 0.59881 Eigenvalues --- 0.64828 0.66874 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.64085013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52724815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.133898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927260 6.670275 2 9 0 -1.999781 10.813988 2.821647 3 9 0 2.357987 9.390873 -0.063534 4 8 0 1.085913 8.421956 4.459200 5 7 0 1.126917 11.192013 5.092790 6 7 0 2.131400 10.913705 5.954346 7 7 0 2.718902 12.602310 4.577002 8 7 0 -0.490006 7.382034 6.489534 9 7 0 3.765244 4.253753 11.995095 10 6 0 3.058262 11.782577 5.605691 11 6 0 1.499055 12.197945 4.282332 12 6 0 -0.103092 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349053 8.335754 4.370748 15 6 0 -1.361814 7.112866 3.442861 16 6 0 -1.474882 7.878243 5.800911 17 6 0 -2.192346 7.232032 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983649 4.723223 11.282514 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113961 6.374941 10.060930 22 6 0 0.817846 5.813061 10.915500 23 6 0 2.013635 5.304232 10.400056 24 6 0 2.264815 5.365313 9.026989 25 6 0 1.323981 5.926363 8.180232 26 6 0 0.064276 9.651574 2.725018 27 6 0 1.173754 9.302385 1.959471 28 6 0 1.274972 9.743791 0.651901 29 6 0 0.308093 10.531843 0.054441 30 6 0 -0.803974 10.887747 0.806875 31 6 0 -0.902305 10.445330 2.112533 32 1 0 4.010762 11.832263 6.114283 33 1 0 0.857136 12.599588 3.511685 34 1 0 0.928658 7.988716 5.319975 35 1 0 -2.207871 8.968110 4.136642 36 1 0 -2.742471 7.007112 8.933756 37 1 0 -1.027069 6.786659 10.475323 38 1 0 0.628467 5.773539 11.981770 39 1 0 3.192747 4.971394 8.629083 40 1 0 1.513667 5.968925 7.115001 41 1 0 1.952164 8.688735 2.391540 42 1 0 0.426746 10.856161 -0.972138 43 1 0 -1.595482 11.502510 0.395467 44 1 0 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6.326519 9.535128 4.993432 5.945025 18 C 2.540487 6.335483 8.796189 4.092161 5.346438 19 C 8.188875 11.555010 12.284592 7.989971 9.143598 20 C 3.985441 7.619115 9.500133 4.767173 6.045189 21 C 4.700883 8.698775 10.849477 6.083531 7.030390 22 C 6.073393 9.922638 11.649548 6.968644 7.933007 23 C 6.759393 10.192998 11.238591 6.773082 7.976172 24 C 6.291683 9.294144 9.942406 5.621172 7.122020 25 C 4.977408 7.978139 9.001760 4.486729 6.107226 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918254 2.344078 3.605030 4.794922 4.710625 31 C 5.604862 1.357647 4.059144 3.681562 3.682012 32 H 8.023401 6.928562 6.845252 4.787926 3.125689 33 H 6.819189 3.438968 5.032951 4.289840 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454511 7.238907 10.613587 6.056398 6.873034 37 H 4.424730 8.703120 11.371369 6.582751 7.281378 38 H 6.770796 10.780615 12.695105 7.988268 8.778745 39 H 7.115421 9.737790 9.787247 5.808016 7.447759 40 H 4.918456 7.365585 7.997123 3.640551 5.614229 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863665 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554187 4.505509 5.761391 5.438080 44 H 4.186788 2.294644 6.135003 3.358376 2.074482 45 H 3.531358 3.821047 6.767484 2.727199 2.041910 46 H 4.197097 4.643895 5.470877 2.616255 5.173629 47 H 3.436926 4.391510 6.571435 3.936281 5.960085 48 H 4.593326 3.476458 4.882472 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430676 6.419201 0.000000 9 N 9.138657 11.217011 7.629187 0.000000 10 C 1.317411 1.358429 5.721552 9.899873 0.000000 11 C 2.201082 1.318472 5.658719 11.301881 2.086848 12 C 2.437045 3.602312 3.365564 10.023480 3.474633 13 C 3.303872 4.414914 2.970346 10.007212 4.296103 14 C 4.611633 5.898669 2.477256 10.047360 5.729755 15 C 5.740773 6.933435 3.180364 10.373136 6.783886 16 C 4.716231 6.434484 1.300156 8.886155 5.985927 17 C 6.047310 8.056277 2.302716 7.749959 7.359876 18 C 5.244117 7.367362 1.381575 6.857869 6.545396 19 C 8.212050 10.349589 6.489084 1.157180 9.059048 20 C 5.617450 7.852265 2.467263 5.384278 6.834032 21 C 6.519667 8.768051 3.729681 4.825832 7.691208 22 C 7.235678 9.480742 4.874560 3.504870 8.297509 23 C 7.158519 9.363082 5.087010 2.591484 8.126878 24 C 6.343784 8.507803 4.253808 3.506637 7.315471 25 C 5.520876 7.713452 2.875411 4.828102 6.628064 26 C 4.036648 4.379923 4.430532 11.347596 4.669411 27 C 4.412761 4.486474 5.193968 11.529017 4.795585 28 C 5.497098 5.065815 6.539954 12.845623 5.645955 29 C 6.187014 5.527422 7.208930 13.926433 6.320138 30 C 5.925669 5.437301 6.684401 13.786367 6.224646 31 C 4.917546 4.882551 5.358350 12.561316 5.447611 32 H 2.097936 2.150607 6.340525 9.595730 1.080922 33 H 3.229944 2.145012 6.156723 12.250644 3.146001 34 H 3.225612 5.004221 1.936114 8.158027 4.360072 35 H 5.091037 6.137949 3.317047 10.938855 6.149105 36 H 6.920475 8.950651 3.344905 7.700853 8.217639 37 H 6.888226 9.090890 4.065639 5.629527 8.084704 38 H 8.062875 10.287498 5.831200 3.485584 9.092130 39 H 6.602403 8.653020 4.894029 3.488954 7.453267 40 H 5.116597 7.203876 2.530374 5.641518 6.201802 41 H 4.204307 4.547549 4.946232 10.732409 4.596312 42 H 7.133396 6.252677 8.281699 14.929383 7.144995 43 H 6.718443 6.108085 7.438955 14.691264 6.991581 44 H 3.263191 3.959250 4.078589 10.952985 4.120610 45 H 2.518837 4.181066 2.755400 9.197147 3.744997 46 H 5.634516 6.954931 3.005717 9.655962 6.660073 47 H 6.637032 7.922932 3.472510 10.548016 7.742515 48 H 6.093251 6.951984 4.187389 11.338403 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235581 4.807739 4.826260 3.916738 4.666113 18 C 6.679406 4.390977 4.277585 3.673321 4.351213 19 C 10.347851 8.952916 8.929081 8.921614 9.276508 20 C 7.381913 5.363306 5.288546 4.937794 5.488801 21 C 8.360706 6.397255 6.525884 6.143974 6.774992 22 C 9.231994 7.472141 7.590711 7.341200 7.891815 23 C 9.231177 7.661796 7.625736 7.539918 7.941497 24 C 8.353623 6.824191 6.600962 6.600314 6.883957 25 C 7.386272 5.631966 5.349009 5.240462 5.573506 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663816 28 C 4.387837 4.717551 3.805883 4.764231 4.654446 29 C 4.697803 5.074806 4.347837 5.118539 5.095036 30 C 4.370282 4.385465 3.844169 4.417122 4.637816 31 C 3.680518 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877042 5.918834 34 H 4.372604 2.656768 1.930886 2.491874 3.088193 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159108 5.768791 5.885696 4.952570 5.662802 37 H 8.603282 6.548606 6.813776 6.306283 7.047977 38 H 10.065399 8.330696 8.550128 8.270622 8.869497 39 H 8.601504 7.280884 6.943118 7.076742 7.226813 40 H 6.842874 5.148973 4.636380 4.618222 4.802250 41 H 4.011852 3.827209 2.732014 3.865216 3.817210 42 H 5.528082 6.121650 5.430623 6.168658 6.058335 43 H 5.016723 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159884 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297674 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915706 11.880051 8.763040 29 C 6.575904 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769399 7.957502 7.055232 8.848955 7.132071 33 H 5.741948 7.651899 7.229654 11.266985 8.081217 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821018 2.742548 2.723922 4.582049 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021510 2.685944 4.591381 2.147494 41 H 4.901567 7.150112 6.297527 9.789723 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624543 43 H 6.509123 8.770627 8.658551 13.618185 9.865807 44 H 3.392227 5.164220 5.014747 9.866623 6.127696 45 H 2.565419 3.951432 3.545404 8.112948 4.480141 46 H 2.769609 4.794697 4.199917 8.596321 5.102753 47 H 2.685561 4.465649 4.390918 9.442410 5.585119 48 H 3.436812 5.699338 5.407596 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076675 9.033581 7.932795 6.724835 27 C 8.709867 9.618342 9.377318 8.163379 7.079404 28 C 10.090001 11.000049 10.736938 9.502261 8.441026 29 C 10.843791 11.852821 11.716166 10.537003 9.395262 30 C 10.318871 11.426594 11.451799 10.367499 9.138376 31 C 8.964741 10.095002 10.179226 9.145870 7.886342 32 H 7.897577 8.335297 8.060494 7.304357 6.809302 33 H 9.087457 10.043653 10.099969 9.205155 8.157525 34 H 5.115465 6.004636 5.847295 4.733869 3.548331 35 H 6.797513 8.066115 8.394967 7.543246 6.170642 36 H 2.929032 4.246048 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272972 9.067198 8.694537 7.427791 6.444709 42 H 11.920667 12.919046 12.754173 11.554673 10.434262 43 H 11.041198 12.201028 12.310004 11.272545 10.010956 44 H 7.082593 8.235378 8.546618 7.776921 6.547533 45 H 5.411768 6.506777 6.803258 6.090293 4.907038 46 H 6.456049 7.444772 7.324447 6.170497 4.939491 47 H 6.779979 7.937464 8.092197 7.129658 5.816547 48 H 7.837406 8.941972 8.944476 7.836964 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631284 6.456306 7.219595 7.227889 33 H 3.152501 3.658027 4.063069 4.065656 3.606340 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212128 37 H 8.334626 9.148345 10.513973 11.153647 10.504646 38 H 10.052110 10.639387 12.022762 12.845438 12.372764 39 H 8.157780 8.204726 9.491526 10.619054 10.590748 40 H 5.910548 6.148738 7.488541 8.492652 8.328189 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009144 4.725439 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990305 4.953298 0.000000 35 H 2.825545 7.126419 4.792961 3.492464 0.000000 36 H 7.857267 8.765710 8.580899 5.244059 5.209954 37 H 9.128948 8.358022 9.264590 5.643352 6.806754 38 H 11.025912 9.087104 10.880697 7.026851 8.932868 39 H 9.444514 7.352883 9.477984 5.018020 8.082229 40 H 7.134411 6.451020 7.574999 2.764763 5.631659 41 H 3.363251 5.289462 4.212906 3.180145 4.519881 42 H 3.383837 8.000957 4.830056 6.932881 6.050255 43 H 2.132238 8.015209 4.114576 6.555060 4.560109 44 H 2.794211 5.157317 2.689424 3.641586 2.568126 45 H 4.096458 4.594619 3.789563 2.556009 3.026353 46 H 4.243850 7.403125 6.244655 2.663190 3.059891 47 H 4.431887 8.588540 6.842332 3.894751 2.516294 48 H 3.073292 7.889845 5.746786 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822770 10.110542 7.366452 5.468157 42 H 11.089899 12.235963 13.916805 11.595891 9.511482 43 H 9.717334 11.142973 13.115238 11.548811 9.243350 44 H 6.059909 7.092739 9.040049 8.291446 6.109561 45 H 4.859918 5.513360 7.323163 6.660678 4.598786 46 H 5.802613 6.887156 8.469307 6.397183 4.059769 47 H 5.352939 6.961955 8.866388 7.548817 5.158628 48 H 6.692611 8.111358 9.929698 8.104570 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491023 6.391104 6.054256 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557143 5.135885 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794991699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2853 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2945 930. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000087 0.000000063 -0.000000109 2 9 0.000000236 0.000000608 0.000000292 3 9 0.000000203 0.000000686 0.000000156 4 8 0.000000051 0.000000065 0.000000005 5 7 0.000000233 0.000000063 0.000000489 6 7 0.000000201 -0.000000253 0.000000392 7 7 0.000000371 -0.000000000 0.000000740 8 7 -0.000000137 -0.000000050 -0.000000285 9 7 -0.000000490 -0.000001277 -0.000000613 10 6 0.000000199 -0.000000260 0.000000504 11 6 0.000000341 -0.000000036 0.000000567 12 6 0.000000210 0.000000069 0.000000289 13 6 -0.000000029 0.000000223 0.000000058 14 6 0.000000020 0.000000329 -0.000000060 15 6 -0.000000084 0.000000479 -0.000000228 16 6 0.000000085 0.000000056 -0.000000117 17 6 -0.000000241 -0.000000189 -0.000000239 18 6 -0.000000152 -0.000000241 -0.000000242 19 6 -0.000000407 -0.000001128 -0.000000530 20 6 -0.000000231 -0.000000492 -0.000000310 21 6 -0.000000282 -0.000000664 -0.000000347 22 6 -0.000000342 -0.000000879 -0.000000429 23 6 -0.000000311 -0.000000928 -0.000000466 24 6 -0.000000298 -0.000000718 -0.000000409 25 6 -0.000000297 -0.000000477 -0.000000407 26 6 0.000000152 0.000000454 0.000000178 27 6 0.000000150 0.000000461 0.000000130 28 6 0.000000141 0.000000674 0.000000241 29 6 0.000000275 0.000000847 0.000000301 30 6 0.000000283 0.000000804 0.000000349 31 6 0.000000210 0.000000636 0.000000270 32 1 0.000000247 -0.000000403 0.000000572 33 1 0.000000351 0.000000288 0.000000619 34 1 -0.000000053 -0.000000024 -0.000000067 35 1 0.000000071 0.000000409 0.000000021 36 1 -0.000000191 -0.000000291 -0.000000305 37 1 -0.000000233 -0.000000703 -0.000000294 38 1 -0.000000361 -0.000001060 -0.000000411 39 1 -0.000000338 -0.000000698 -0.000000495 40 1 -0.000000225 -0.000000332 -0.000000385 41 1 0.000000073 0.000000341 0.000000054 42 1 0.000000309 0.000000989 0.000000366 43 1 0.000000343 0.000000944 0.000000427 44 1 0.000000203 0.000000225 0.000000358 45 1 0.000000112 -0.000000064 0.000000263 46 1 -0.000000123 0.000000348 -0.000000326 47 1 -0.000000128 0.000000499 -0.000000360 48 1 -0.000000031 0.000000609 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000030 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 38 DE= 3.05D-11 DEPred=-2.13D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00268 0.00313 0.00381 0.00787 Eigenvalues --- 0.00980 0.01050 0.01235 0.01507 0.01652 Eigenvalues --- 0.01815 0.01891 0.02024 0.02110 0.02125 Eigenvalues --- 0.02175 0.02189 0.02212 0.02220 0.02228 Eigenvalues --- 0.02234 0.02240 0.02253 0.02263 0.02273 Eigenvalues --- 0.02291 0.02299 0.02306 0.02341 0.02388 Eigenvalues --- 0.02452 0.02498 0.02625 0.03270 0.04390 Eigenvalues --- 0.04676 0.04951 0.05114 0.05378 0.05523 Eigenvalues --- 0.05612 0.05987 0.06660 0.06874 0.07342 Eigenvalues --- 0.07446 0.08447 0.08662 0.09538 0.12707 Eigenvalues --- 0.14977 0.15612 0.15794 0.15957 0.15975 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16018 0.16043 0.16276 0.17396 0.17730 Eigenvalues --- 0.19003 0.19354 0.20978 0.22014 0.22126 Eigenvalues --- 0.22708 0.23025 0.23312 0.23466 0.23804 Eigenvalues --- 0.24142 0.24565 0.24843 0.24989 0.25018 Eigenvalues --- 0.25084 0.25480 0.25758 0.25954 0.26625 Eigenvalues --- 0.27884 0.29283 0.29572 0.30372 0.30885 Eigenvalues --- 0.32916 0.33755 0.34048 0.34529 0.34690 Eigenvalues --- 0.34726 0.34946 0.35034 0.35438 0.35484 Eigenvalues --- 0.35533 0.35571 0.35592 0.35611 0.35644 Eigenvalues --- 0.35874 0.35989 0.36209 0.36258 0.36672 Eigenvalues --- 0.38627 0.40267 0.40599 0.42571 0.42741 Eigenvalues --- 0.43346 0.43585 0.45899 0.46099 0.46375 Eigenvalues --- 0.47000 0.47197 0.47381 0.47815 0.47972 Eigenvalues --- 0.48475 0.48980 0.49990 0.51327 0.52041 Eigenvalues --- 0.52581 0.53142 0.53895 0.55674 0.59928 Eigenvalues --- 0.64850 0.66860 1.29962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.55883646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46896046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000039 0.000004 NO Predicted change in Energy=-1.575202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927234 6.670268 2 9 0 -1.999774 10.814005 2.821655 3 9 0 2.357971 9.390854 -0.063544 4 8 0 1.085906 8.421944 4.459193 5 7 0 1.126937 11.192000 5.092786 6 7 0 2.131423 10.913680 5.954333 7 7 0 2.718928 12.602287 4.576993 8 7 0 -0.490008 7.382045 6.489539 9 7 0 3.765254 4.253792 11.995108 10 6 0 3.058289 11.782548 5.605677 11 6 0 1.499077 12.197932 4.282330 12 6 0 -0.103079 10.428067 5.111498 13 6 0 -0.055683 9.191849 4.174608 14 6 0 -1.349060 8.335763 4.370752 15 6 0 -1.361839 7.112879 3.442859 16 6 0 -1.474886 7.878245 5.800914 17 6 0 -2.192357 7.232006 8.032911 18 6 0 -0.872897 7.015623 7.765424 19 6 0 2.983656 4.723254 11.282524 20 6 0 0.122258 6.433587 8.683382 21 6 0 -0.113993 6.374886 10.060925 22 6 0 0.817818 5.813015 10.915497 23 6 0 2.013640 5.304253 10.400064 24 6 0 2.264848 5.365392 9.027005 25 6 0 1.324010 5.926431 8.180245 26 6 0 0.064273 9.651572 2.725018 27 6 0 1.173745 9.302375 1.959466 28 6 0 1.274961 9.743781 0.651896 29 6 0 0.308087 10.531842 0.054440 30 6 0 -0.803974 10.887756 0.806879 31 6 0 -0.902303 10.445338 2.112537 32 1 0 4.010793 11.832224 6.114263 33 1 0 0.857155 12.599583 3.511689 34 1 0 0.928653 7.988711 5.319972 35 1 0 -2.207874 8.968128 4.136654 36 1 0 -2.742486 7.007073 8.933743 37 1 0 -1.027128 6.786550 10.475312 38 1 0 0.628415 5.773448 11.981761 39 1 0 3.192805 4.971526 8.629106 40 1 0 1.513719 5.969036 7.115020 41 1 0 1.952150 8.688717 2.391531 42 1 0 0.426740 10.856160 -0.972139 43 1 0 -1.595478 11.502526 0.395475 44 1 0 -0.928315 11.083143 4.832859 45 1 0 -0.246538 10.104535 6.141779 46 1 0 -0.475996 6.499789 3.616237 47 1 0 -2.249488 6.504266 3.627346 48 1 0 -1.371564 7.421361 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909030 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475625 3.882942 5.598866 2.841889 0.000000 6 N 5.959759 5.185595 6.211696 3.088252 1.352301 7 N 7.659754 5.342782 5.654925 4.489534 2.188467 8 N 2.551626 5.245103 7.422209 2.772579 4.368202 9 N 9.343159 12.665866 13.182599 9.019002 10.136147 10 C 7.239561 5.854302 6.192795 4.061820 2.083728 11 C 6.630895 4.036184 5.244425 3.802641 1.344332 12 C 4.115637 2.998296 5.823541 2.421511 1.448061 13 C 4.044342 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875225 2.438096 3.848374 15 C 3.699370 3.806729 5.596519 2.956018 5.055244 16 C 1.735503 4.215468 7.167332 2.941680 4.272224 17 C 1.718857 6.326530 9.535129 4.993437 5.945049 18 C 2.540488 6.335488 8.796190 4.092164 5.346443 19 C 8.188876 11.555004 12.284593 7.989968 9.143573 20 C 3.985441 7.619115 9.500134 4.767174 6.045184 21 C 4.700882 8.698792 10.849495 6.083552 7.030427 22 C 6.073392 9.922650 11.649564 6.968661 7.933032 23 C 6.759394 10.192994 11.238592 6.773081 7.976152 24 C 6.291685 9.294124 9.942389 5.621149 7.121958 25 C 4.977411 7.978120 9.001741 4.486702 6.107164 26 C 5.270912 2.370839 3.620097 2.358619 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659312 28 C 7.588978 4.071502 1.345110 4.034664 4.673410 29 C 7.831946 3.614321 2.348999 4.945556 5.146965 30 C 6.918264 2.344078 3.605030 4.794922 4.710624 31 C 5.604873 1.357647 4.059144 3.681562 3.682011 32 H 8.023432 6.928561 6.845246 4.787925 3.125688 33 H 6.819215 3.438965 5.032959 4.289844 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217451 35 H 2.844804 2.275915 6.218303 3.354301 4.120772 36 H 2.454509 7.238920 10.613588 6.056405 6.873063 37 H 4.424727 8.703154 11.371401 6.582788 7.281454 38 H 6.770793 10.780637 12.695131 7.988295 8.778793 39 H 7.115425 9.737757 9.787214 5.807975 7.447662 40 H 4.918462 7.365550 7.997085 3.640493 5.614123 41 H 6.570814 4.507722 2.585551 2.257604 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114440 43 H 7.352687 2.554187 4.505509 5.761390 5.438079 44 H 4.186820 2.294646 6.135004 3.358376 2.074481 45 H 3.531391 3.821048 6.767484 2.727199 2.041911 46 H 4.197079 4.643891 5.470870 2.616256 5.173629 47 H 3.436895 4.391508 6.571434 3.936281 5.960085 48 H 4.593308 3.476451 4.882473 3.361008 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430665 6.419193 0.000000 9 N 9.138624 11.216977 7.629188 0.000000 10 C 1.317411 1.358428 5.721542 9.899837 0.000000 11 C 2.201082 1.318472 5.658710 11.301852 2.086848 12 C 2.437045 3.602312 3.365556 10.023460 3.474633 13 C 3.303870 4.414915 2.970342 10.007206 4.296103 14 C 4.611632 5.898669 2.477258 10.047363 5.729755 15 C 5.740773 6.933435 3.180377 10.373158 6.783887 16 C 4.716235 6.434488 1.300155 8.886156 5.985931 17 C 6.047337 8.056303 2.302716 7.749961 7.359903 18 C 5.244124 7.367368 1.381576 6.857869 6.545403 19 C 8.212021 10.349559 6.489085 1.157180 9.059017 20 C 5.617444 7.852260 2.467264 5.384278 6.834027 21 C 6.519712 8.768094 3.729686 4.825832 7.691256 22 C 7.235709 9.480773 4.874564 3.504870 8.297543 23 C 7.158496 9.363059 5.087011 2.591483 8.126853 24 C 6.343707 8.507729 4.253805 3.506637 7.315390 25 C 5.520801 7.713382 2.875406 4.828102 6.627988 26 C 4.036645 4.379923 4.430530 11.347592 4.669409 27 C 4.412756 4.486476 5.193967 11.529016 4.795583 28 C 5.497093 5.065816 6.539953 12.845621 5.645952 29 C 6.187010 5.527421 7.208930 13.926430 6.320135 30 C 5.925666 5.437299 6.684400 13.786362 6.224644 31 C 4.917544 4.882550 5.358349 12.561311 5.447609 32 H 2.097935 2.150607 6.340515 9.595689 1.080922 33 H 3.229944 2.145013 6.156716 12.250618 3.146001 34 H 3.225602 5.004217 1.936112 8.158024 4.360065 35 H 5.091034 6.137947 3.317045 10.938853 6.149102 36 H 6.920509 8.950684 3.344906 7.700856 8.217674 37 H 6.888315 9.090979 4.065648 5.629526 8.084798 38 H 8.062934 10.287559 5.831206 3.485583 9.092195 39 H 6.602283 8.652901 4.894023 3.488955 7.453136 40 H 5.116469 7.203758 2.530364 5.641518 6.201671 41 H 4.204302 4.547551 4.946231 10.732409 4.596310 42 H 7.133391 6.252676 8.281699 14.929381 7.144992 43 H 6.718440 6.108083 7.438955 14.691258 6.991578 44 H 3.263192 3.959249 4.078581 10.952964 4.120610 45 H 2.518839 4.181066 2.755389 9.197125 3.744998 46 H 5.634515 6.954932 3.005734 9.655991 6.660074 47 H 6.637031 7.922932 3.472522 10.548042 7.742515 48 H 6.093251 6.951985 4.187400 11.338426 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976364 2.526770 1.506824 2.481730 17 C 7.235604 4.807759 4.826268 3.916738 4.666103 18 C 6.679411 4.390982 4.277588 3.673323 4.351217 19 C 10.347826 8.952898 8.929076 8.921617 9.276528 20 C 7.381908 5.363302 5.288546 4.937796 5.488812 21 C 8.360744 6.397283 6.525904 6.143982 6.774995 22 C 9.232020 7.472159 7.590725 7.341206 7.891823 23 C 9.231157 7.661782 7.625733 7.539921 7.941516 24 C 8.353560 6.824145 6.600939 6.600313 6.883985 25 C 7.386211 5.631919 5.348984 5.240460 5.573532 26 C 3.311771 2.515201 1.525466 2.537184 2.999009 27 C 3.726364 3.582285 2.535855 3.621213 3.663814 28 C 4.387840 4.717551 3.805883 4.764231 4.654443 29 C 4.697804 5.074806 4.347838 5.118539 5.095032 30 C 4.370282 4.385466 3.844169 4.417123 4.637812 31 C 3.680518 3.103679 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222075 6.632729 7.633727 33 H 1.080404 2.863026 3.589623 4.877042 5.918834 34 H 4.372599 2.656763 1.930885 2.491876 3.088202 35 H 4.918774 2.740786 2.164121 1.091901 2.153851 36 H 8.159137 5.768816 5.885705 4.952569 5.662789 37 H 8.603359 6.548665 6.813812 6.306295 7.047972 38 H 10.065451 8.330731 8.550152 8.270631 8.869500 39 H 8.601403 7.280815 6.943080 7.076738 7.226848 40 H 6.842769 5.148892 4.636331 4.618215 4.802288 41 H 4.011856 3.827209 2.732014 3.865215 3.817209 42 H 5.528083 6.121650 5.430623 6.168658 6.058331 43 H 5.016722 5.061876 4.689568 5.088412 5.348845 44 H 2.727282 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219745 2.781300 2.168487 1.091173 47 H 6.848253 4.712324 3.512175 2.172051 1.091955 48 H 5.883349 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452833 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398057 26 C 3.869733 6.254631 5.764738 10.297671 6.772067 27 C 4.878536 7.245950 6.567124 10.543411 7.385568 28 C 6.128154 8.532918 7.915707 11.880050 8.763041 29 C 6.575905 8.988723 8.556739 12.921619 9.554521 30 C 5.869213 8.216304 7.963637 12.731314 9.095979 31 C 4.530115 6.858613 6.612030 11.486148 7.766587 32 H 6.769403 7.957530 7.055239 8.848919 7.132065 33 H 5.741951 7.651919 7.229658 11.266962 8.081212 34 H 2.453673 4.203968 3.189470 7.101991 3.792257 35 H 2.120112 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742538 2.723923 4.582048 2.157935 38 H 6.859805 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870706 4.631869 2.673202 3.401298 40 H 3.782025 4.021519 2.685945 4.591381 2.147494 41 H 4.901565 7.150113 6.297528 9.789722 6.929756 42 H 7.639267 10.054108 9.632434 13.940126 10.624544 43 H 6.509127 8.770635 8.658555 13.618180 9.865808 44 H 3.392232 5.164242 5.014751 9.866604 6.127691 45 H 2.565423 3.951457 3.545409 8.112927 4.480135 46 H 2.769609 4.794689 4.199924 8.596349 5.102769 47 H 2.685558 4.465632 4.390920 9.442434 5.585130 48 H 3.436811 5.699330 5.407600 10.257433 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036417 9.076690 9.033579 7.932775 6.724813 27 C 8.709885 9.618358 9.377318 8.163360 7.079383 28 C 10.090019 11.000064 10.736938 9.502243 8.441007 29 C 10.843809 11.852836 11.716165 10.536984 9.395244 30 C 10.318888 11.426608 11.451797 10.367480 9.138358 31 C 8.964759 10.095016 10.179223 9.145850 7.886322 32 H 7.897629 8.335335 8.060466 7.304266 6.809219 33 H 9.087491 10.043676 10.099951 9.205098 8.157470 34 H 5.115485 6.004651 5.847294 4.733848 3.548305 35 H 6.797517 8.066118 8.394966 7.543241 6.170636 36 H 2.929023 4.246044 5.260268 5.270409 4.274568 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272991 9.067214 8.694537 7.427772 6.444687 42 H 11.920684 12.919061 12.754172 11.554655 10.434244 43 H 11.041215 12.201041 12.310001 11.272526 10.010938 44 H 7.082619 8.235394 8.546604 7.776878 6.547490 45 H 5.411798 6.506794 6.803241 6.090243 4.906986 46 H 6.456056 7.444784 7.324472 6.170534 4.939527 47 H 6.779972 7.937464 8.092218 7.129697 5.816585 48 H 7.837411 8.941982 8.944495 7.836990 6.554114 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640678 5.631280 6.456301 7.219590 7.227885 33 H 3.152504 3.658033 4.063076 4.065661 3.606342 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308867 8.321407 9.603044 10.028560 9.212136 37 H 8.334660 9.148379 10.514006 11.153680 10.504679 38 H 10.052134 10.639413 12.022788 12.845463 12.372788 39 H 8.157745 8.204691 9.491492 10.619021 10.590715 40 H 5.910506 6.148696 7.488503 8.492616 8.328154 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319624 3.649798 4.730397 5.436786 5.220567 47 H 4.009142 4.725438 5.636445 5.960555 5.409208 48 H 2.672753 3.194921 3.929407 4.240288 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990298 4.953296 0.000000 35 H 2.825547 7.126416 4.792959 3.492464 0.000000 36 H 7.857277 8.765747 8.580924 5.244065 5.209953 37 H 9.128982 8.358123 9.264660 5.643385 6.806763 38 H 11.025935 9.087177 10.880743 7.026875 8.932873 39 H 9.444480 7.352735 9.477894 5.017984 8.082221 40 H 7.134373 6.450880 7.574907 2.764704 5.631649 41 H 3.363251 5.289459 4.212914 3.180145 4.519882 42 H 3.383837 8.000952 4.830062 6.932881 6.050258 43 H 2.132238 8.015205 4.114576 6.555060 4.560113 44 H 2.794213 5.157316 2.689421 3.641582 2.568124 45 H 4.096459 4.594620 3.789562 2.556003 3.026349 46 H 4.243844 7.403126 6.244655 2.663202 3.059891 47 H 4.431885 8.588539 6.842332 3.894759 2.516295 48 H 3.073287 7.889846 5.746786 3.763174 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822803 10.110568 7.366416 5.468111 42 H 11.089904 12.235995 13.916830 11.595859 9.511448 43 H 9.717343 11.143005 13.115261 11.548779 9.243317 44 H 6.059935 7.092796 9.040081 8.291380 6.109490 45 H 4.859947 5.513424 7.323199 6.660605 4.598701 46 H 5.802602 6.887153 8.469314 6.397229 4.059821 47 H 5.352916 6.961931 8.866379 7.548871 5.158689 48 H 6.692598 8.111356 9.929704 8.104603 5.718532 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770810 0.000000 46 H 3.491019 6.391095 6.054249 4.763601 4.407404 47 H 4.894164 6.874332 5.987932 4.915778 4.826605 48 H 3.557147 5.135881 4.550697 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795016786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000011 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1364 254. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000042 0.000000125 -0.000000227 2 9 0.000000314 0.000000558 0.000000289 3 9 0.000000215 0.000000680 0.000000119 4 8 0.000000028 0.000000010 0.000000076 5 7 0.000000165 0.000000063 0.000000141 6 7 0.000000236 0.000000021 0.000000651 7 7 0.000000230 0.000000043 0.000000628 8 7 -0.000000165 -0.000000124 -0.000000042 9 7 -0.000000531 -0.000001256 -0.000000662 10 6 0.000000395 -0.000000592 0.000000557 11 6 0.000000293 0.000000105 0.000000709 12 6 0.000000067 -0.000000197 0.000000222 13 6 0.000000128 0.000000569 0.000000111 14 6 0.000000044 0.000000183 0.000000038 15 6 -0.000000036 0.000000484 -0.000000222 16 6 -0.000000222 0.000000148 -0.000000168 17 6 -0.000000140 -0.000000156 -0.000000316 18 6 -0.000000085 -0.000000306 -0.000000349 19 6 -0.000000285 -0.000001203 -0.000000408 20 6 -0.000000235 -0.000000475 -0.000000254 21 6 -0.000000244 -0.000000676 -0.000000435 22 6 -0.000000212 -0.000000930 -0.000000442 23 6 -0.000000535 -0.000000808 -0.000000464 24 6 -0.000000427 -0.000000656 -0.000000567 25 6 -0.000000151 -0.000000591 -0.000000340 26 6 0.000000068 0.000000425 0.000000180 27 6 0.000000221 0.000000457 0.000000054 28 6 0.000000119 0.000000659 0.000000395 29 6 0.000000268 0.000000871 0.000000209 30 6 0.000000349 0.000000807 0.000000308 31 6 0.000000137 0.000000630 0.000000423 32 1 0.000000291 -0.000000350 0.000000575 33 1 0.000000399 0.000000246 0.000000658 34 1 -0.000000008 -0.000000030 -0.000000101 35 1 -0.000000009 0.000000436 -0.000000005 36 1 -0.000000146 -0.000000306 -0.000000267 37 1 -0.000000252 -0.000000611 -0.000000279 38 1 -0.000000331 -0.000001009 -0.000000416 39 1 -0.000000348 -0.000000764 -0.000000488 40 1 -0.000000265 -0.000000366 -0.000000364 41 1 0.000000053 0.000000375 0.000000041 42 1 0.000000298 0.000000990 0.000000382 43 1 0.000000314 0.000000946 0.000000423 44 1 0.000000228 0.000000198 0.000000344 45 1 0.000000133 -0.000000023 0.000000225 46 1 -0.000000155 0.000000349 -0.000000353 47 1 -0.000000150 0.000000463 -0.000000372 48 1 -0.000000020 0.000000588 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000055 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= 2.77D-11 DEPred=-1.58D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00303 0.00352 0.00380 0.00785 Eigenvalues --- 0.00979 0.01045 0.01219 0.01512 0.01652 Eigenvalues --- 0.01815 0.01891 0.02026 0.02110 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02220 0.02228 Eigenvalues --- 0.02235 0.02241 0.02253 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02310 0.02339 0.02392 Eigenvalues --- 0.02454 0.02499 0.02628 0.03270 0.04390 Eigenvalues --- 0.04667 0.04952 0.05115 0.05380 0.05521 Eigenvalues --- 0.05613 0.05991 0.06659 0.06873 0.07236 Eigenvalues --- 0.07375 0.08445 0.08646 0.09541 0.12705 Eigenvalues --- 0.14996 0.15572 0.15787 0.15946 0.15976 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16018 0.16044 0.16262 0.17385 0.17713 Eigenvalues --- 0.19013 0.19336 0.21022 0.22007 0.22075 Eigenvalues --- 0.22733 0.23029 0.23281 0.23464 0.23806 Eigenvalues --- 0.24124 0.24567 0.24840 0.24989 0.25017 Eigenvalues --- 0.25077 0.25443 0.25764 0.25977 0.26554 Eigenvalues --- 0.27885 0.29294 0.29571 0.30361 0.30909 Eigenvalues --- 0.32915 0.33786 0.34019 0.34530 0.34691 Eigenvalues --- 0.34726 0.34947 0.35028 0.35442 0.35483 Eigenvalues --- 0.35533 0.35571 0.35592 0.35609 0.35640 Eigenvalues --- 0.35866 0.35985 0.36202 0.36264 0.36690 Eigenvalues --- 0.38588 0.40272 0.40616 0.42580 0.42733 Eigenvalues --- 0.43303 0.43539 0.45896 0.46095 0.46414 Eigenvalues --- 0.47003 0.47227 0.47398 0.47815 0.48003 Eigenvalues --- 0.48473 0.49001 0.49981 0.51250 0.52046 Eigenvalues --- 0.52569 0.53150 0.53892 0.55627 0.59912 Eigenvalues --- 0.64658 0.66871 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.69424797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52739089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11368 0.00000 0.00000 0.00001 0.00001 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 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D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.247864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927259 6.670274 2 9 0 -1.999781 10.813988 2.821647 3 9 0 2.357986 9.390873 -0.063534 4 8 0 1.085913 8.421957 4.459200 5 7 0 1.126918 11.192013 5.092790 6 7 0 2.131399 10.913705 5.954346 7 7 0 2.718903 12.602309 4.577001 8 7 0 -0.490006 7.382035 6.489534 9 7 0 3.765244 4.253754 11.995095 10 6 0 3.058262 11.782577 5.605691 11 6 0 1.499056 12.197945 4.282332 12 6 0 -0.103092 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349053 8.335755 4.370748 15 6 0 -1.361814 7.112866 3.442861 16 6 0 -1.474882 7.878243 5.800912 17 6 0 -2.192347 7.232031 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983649 4.723224 11.282514 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113961 6.374940 10.060930 22 6 0 0.817846 5.813061 10.915500 23 6 0 2.013635 5.304232 10.400056 24 6 0 2.264815 5.365314 9.026989 25 6 0 1.323981 5.926364 8.180232 26 6 0 0.064276 9.651574 2.725018 27 6 0 1.173754 9.302385 1.959471 28 6 0 1.274971 9.743791 0.651901 29 6 0 0.308092 10.531843 0.054441 30 6 0 -0.803974 10.887748 0.806875 31 6 0 -0.902305 10.445331 2.112533 32 1 0 4.010763 11.832262 6.114283 33 1 0 0.857137 12.599587 3.511684 34 1 0 0.928658 7.988717 5.319975 35 1 0 -2.207871 8.968110 4.136642 36 1 0 -2.742472 7.007110 8.933756 37 1 0 -1.027070 6.786657 10.475322 38 1 0 0.628466 5.773538 11.981770 39 1 0 3.192747 4.971396 8.629083 40 1 0 1.513667 5.968926 7.115001 41 1 0 1.952163 8.688735 2.391539 42 1 0 0.426746 10.856160 -0.972139 43 1 0 -1.595482 11.502510 0.395467 44 1 0 -0.928333 11.083139 4.832853 45 1 0 -0.246553 10.104539 6.141778 46 1 0 -0.475968 6.499783 3.616249 47 1 0 -2.249460 6.504247 3.627343 48 1 0 -1.371532 7.421343 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475596 3.882942 5.598867 2.841888 0.000000 6 N 5.959728 5.185596 6.211702 3.088254 1.352301 7 N 7.659725 5.342784 5.654923 4.489530 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368211 9 N 9.343158 12.665873 13.182599 9.019004 10.136174 10 C 7.239531 5.854303 6.192799 4.061819 2.083728 11 C 6.630866 4.036186 5.244422 3.802638 1.344332 12 C 4.115610 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699389 3.806733 5.596520 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272220 17 C 1.718857 6.326519 9.535128 4.993432 5.945026 18 C 2.540487 6.335484 8.796189 4.092161 5.346438 19 C 8.188874 11.555010 12.284592 7.989971 9.143597 20 C 3.985441 7.619115 9.500133 4.767173 6.045190 21 C 4.700883 8.698775 10.849477 6.083531 7.030391 22 C 6.073393 9.922639 11.649548 6.968644 7.933008 23 C 6.759393 10.192998 11.238591 6.773082 7.976171 24 C 6.291683 9.294144 9.942405 5.621172 7.122019 25 C 4.977408 7.978139 9.001759 4.486729 6.107225 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918255 2.344078 3.605030 4.794922 4.710625 31 C 5.604862 1.357647 4.059144 3.681562 3.682012 32 H 8.023401 6.928562 6.845253 4.787926 3.125689 33 H 6.819190 3.438968 5.032950 4.289839 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218301 3.354302 4.120775 36 H 2.454511 7.238908 10.613587 6.056398 6.873035 37 H 4.424730 8.703121 11.371369 6.582752 7.281379 38 H 6.770796 10.780616 12.695105 7.988268 8.778746 39 H 7.115421 9.737790 9.787247 5.808015 7.447758 40 H 4.918456 7.365585 7.997122 3.640551 5.614228 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863665 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554187 4.505509 5.761391 5.438080 44 H 4.186789 2.294644 6.135003 3.358376 2.074482 45 H 3.531359 3.821047 6.767484 2.727199 2.041910 46 H 4.197096 4.643896 5.470877 2.616255 5.173629 47 H 3.436925 4.391510 6.571434 3.936281 5.960085 48 H 4.593326 3.476459 4.882471 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419201 0.000000 9 N 9.138657 11.217010 7.629187 0.000000 10 C 1.317411 1.358429 5.721551 9.899873 0.000000 11 C 2.201082 1.318472 5.658718 11.301880 2.086848 12 C 2.437045 3.602312 3.365564 10.023479 3.474633 13 C 3.303872 4.414913 2.970346 10.007212 4.296103 14 C 4.611633 5.898669 2.477256 10.047359 5.729755 15 C 5.740773 6.933434 3.180364 10.373136 6.783886 16 C 4.716231 6.434484 1.300156 8.886155 5.985927 17 C 6.047311 8.056278 2.302716 7.749959 7.359877 18 C 5.244117 7.367362 1.381575 6.857869 6.545396 19 C 8.212050 10.349588 6.489084 1.157180 9.059048 20 C 5.617450 7.852264 2.467263 5.384278 6.834032 21 C 6.519668 8.768051 3.729681 4.825832 7.691209 22 C 7.235679 9.480742 4.874560 3.504870 8.297509 23 C 7.158519 9.363082 5.087010 2.591484 8.126877 24 C 6.343783 8.507801 4.253808 3.506637 7.315470 25 C 5.520875 7.713451 2.875411 4.828102 6.628063 26 C 4.036649 4.379923 4.430532 11.347596 4.669411 27 C 4.412761 4.486474 5.193968 11.529017 4.795586 28 C 5.497099 5.065815 6.539954 12.845623 5.645956 29 C 6.187015 5.527422 7.208930 13.926433 6.320139 30 C 5.925669 5.437301 6.684401 13.786367 6.224647 31 C 4.917547 4.882551 5.358350 12.561316 5.447612 32 H 2.097936 2.150607 6.340525 9.595729 1.080922 33 H 3.229944 2.145012 6.156723 12.250644 3.146001 34 H 3.225612 5.004220 1.936114 8.158027 4.360071 35 H 5.091037 6.137949 3.317047 10.938855 6.149105 36 H 6.920476 8.950652 3.344905 7.700853 8.217640 37 H 6.888227 9.090891 4.065639 5.629527 8.084705 38 H 8.062876 10.287499 5.831200 3.485584 9.092130 39 H 6.602402 8.653018 4.894029 3.488954 7.453265 40 H 5.116596 7.203874 2.530374 5.641519 6.201800 41 H 4.204308 4.547548 4.946232 10.732409 4.596312 42 H 7.133396 6.252677 8.281699 14.929383 7.144996 43 H 6.718443 6.108085 7.438955 14.691264 6.991581 44 H 3.263191 3.959251 4.078589 10.952985 4.120610 45 H 2.518837 4.181066 2.755400 9.197147 3.744997 46 H 5.634516 6.954931 3.005717 9.655961 6.660073 47 H 6.637032 7.922931 3.472510 10.548016 7.742515 48 H 6.093251 6.951984 4.187389 11.338403 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807739 4.826260 3.916738 4.666112 18 C 6.679406 4.390978 4.277585 3.673321 4.351212 19 C 10.347851 8.952916 8.929081 8.921614 9.276507 20 C 7.381913 5.363306 5.288546 4.937794 5.488801 21 C 8.360706 6.397256 6.525885 6.143974 6.774991 22 C 9.231994 7.472142 7.590711 7.341200 7.891815 23 C 9.231177 7.661796 7.625736 7.539918 7.941497 24 C 8.353622 6.824190 6.600962 6.600314 6.883957 25 C 7.386271 5.631966 5.349009 5.240462 5.573506 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663816 28 C 4.387837 4.717551 3.805883 4.764230 4.654445 29 C 4.697803 5.074806 4.347837 5.118539 5.095035 30 C 4.370282 4.385465 3.844169 4.417122 4.637816 31 C 3.680518 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633726 33 H 1.080404 2.863027 3.589620 4.877042 5.918834 34 H 4.372603 2.656768 1.930886 2.491873 3.088192 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159109 5.768792 5.885696 4.952570 5.662802 37 H 8.603283 6.548607 6.813777 6.306283 7.047977 38 H 10.065400 8.330697 8.550128 8.270622 8.869497 39 H 8.601502 7.280884 6.943117 7.076742 7.226813 40 H 6.842872 5.148972 4.636379 4.618221 4.802250 41 H 4.011852 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121650 5.430623 6.168658 6.058335 43 H 5.016723 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067407 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159884 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763040 29 C 6.575904 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769399 7.957503 7.055232 8.848955 7.132070 33 H 5.741948 7.651900 7.229654 11.266985 8.081217 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821018 2.742548 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021510 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789723 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624543 43 H 6.509123 8.770627 8.658552 13.618185 9.865807 44 H 3.392228 5.164221 5.014747 9.866623 6.127696 45 H 2.565419 3.951433 3.545405 8.112948 4.480142 46 H 2.769609 4.794696 4.199916 8.596321 5.102752 47 H 2.685561 4.465649 4.390918 9.442410 5.585119 48 H 3.436812 5.699338 5.407595 10.257411 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076676 9.033581 7.932795 6.724835 27 C 8.709867 9.618342 9.377318 8.163379 7.079403 28 C 10.090001 11.000049 10.736938 9.502261 8.441026 29 C 10.843791 11.852821 11.716166 10.537002 9.395262 30 C 10.318871 11.426594 11.451799 10.367499 9.138376 31 C 8.964741 10.095002 10.179226 9.145869 7.886342 32 H 7.897578 8.335298 8.060493 7.304355 6.809301 33 H 9.087458 10.043653 10.099968 9.205154 8.157524 34 H 5.115466 6.004637 5.847295 4.733869 3.548331 35 H 6.797513 8.066116 8.394967 7.543246 6.170642 36 H 2.929032 4.246048 5.260264 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272972 9.067198 8.694537 7.427791 6.444709 42 H 11.920667 12.919046 12.754173 11.554672 10.434261 43 H 11.041198 12.201028 12.310004 11.272544 10.010956 44 H 7.082593 8.235378 8.546619 7.776920 6.547533 45 H 5.411769 6.506777 6.803259 6.090293 4.907038 46 H 6.456048 7.444771 7.324446 6.170496 4.939491 47 H 6.779979 7.937464 8.092197 7.129658 5.816547 48 H 7.837406 8.941972 8.944476 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631284 6.456307 7.219595 7.227890 33 H 3.152500 3.658026 4.063068 4.065655 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212129 37 H 8.334626 9.148346 10.513974 11.153647 10.504646 38 H 10.052110 10.639388 12.022762 12.845438 12.372765 39 H 8.157780 8.204726 9.491525 10.619053 10.590748 40 H 5.910548 6.148738 7.488541 8.492652 8.328189 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319629 3.649804 4.730405 5.436794 5.220575 47 H 4.009143 4.725438 5.636445 5.960557 5.409210 48 H 2.672754 3.194919 3.929406 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990305 4.953298 0.000000 35 H 2.825544 7.126419 4.792961 3.492464 0.000000 36 H 7.857268 8.765711 8.580900 5.244059 5.209954 37 H 9.128949 8.358023 9.264591 5.643352 6.806754 38 H 11.025912 9.087105 10.880698 7.026852 8.932868 39 H 9.444514 7.352880 9.477982 5.018020 8.082229 40 H 7.134410 6.451018 7.574998 2.764762 5.631658 41 H 3.363251 5.289463 4.212905 3.180145 4.519880 42 H 3.383837 8.000958 4.830056 6.932881 6.050254 43 H 2.132238 8.015209 4.114576 6.555060 4.560109 44 H 2.794211 5.157316 2.689425 3.641586 2.568127 45 H 4.096458 4.594619 3.789564 2.556009 3.026353 46 H 4.243851 7.403125 6.244655 2.663189 3.059891 47 H 4.431887 8.588539 6.842331 3.894751 2.516294 48 H 3.073293 7.889844 5.746786 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822770 10.110542 7.366452 5.468156 42 H 11.089899 12.235963 13.916806 11.595890 9.511482 43 H 9.717334 11.142973 13.115239 11.548811 9.243349 44 H 6.059910 7.092740 9.040050 8.291445 6.109561 45 H 4.859919 5.513361 7.323164 6.660677 4.598786 46 H 5.802612 6.887155 8.469306 6.397183 4.059769 47 H 5.352938 6.961954 8.866388 7.548818 5.158629 48 H 6.692611 8.111357 9.929698 8.104569 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491023 6.391104 6.054257 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915779 4.826605 48 H 3.557142 5.135884 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795017353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1506. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000097 0.000000061 -0.000000093 2 9 0.000000233 0.000000611 0.000000300 3 9 0.000000210 0.000000683 0.000000155 4 8 0.000000066 0.000000072 -0.000000010 5 7 0.000000185 0.000000107 0.000000556 6 7 0.000000220 -0.000000294 0.000000340 7 7 0.000000377 0.000000021 0.000000804 8 7 -0.000000149 -0.000000029 -0.000000328 9 7 -0.000000490 -0.000001277 -0.000000613 10 6 0.000000216 -0.000000220 0.000000484 11 6 0.000000355 -0.000000112 0.000000507 12 6 0.000000216 0.000000105 0.000000283 13 6 -0.000000048 0.000000193 0.000000057 14 6 0.000000019 0.000000355 -0.000000075 15 6 -0.000000106 0.000000477 -0.000000229 16 6 0.000000125 0.000000016 -0.000000102 17 6 -0.000000242 -0.000000192 -0.000000240 18 6 -0.000000167 -0.000000240 -0.000000218 19 6 -0.000000423 -0.000001120 -0.000000543 20 6 -0.000000230 -0.000000488 -0.000000324 21 6 -0.000000280 -0.000000675 -0.000000330 22 6 -0.000000347 -0.000000876 -0.000000435 23 6 -0.000000293 -0.000000937 -0.000000459 24 6 -0.000000296 -0.000000722 -0.000000389 25 6 -0.000000296 -0.000000466 -0.000000413 26 6 0.000000156 0.000000459 0.000000182 27 6 0.000000148 0.000000462 0.000000139 28 6 0.000000126 0.000000686 0.000000230 29 6 0.000000287 0.000000840 0.000000304 30 6 0.000000282 0.000000806 0.000000353 31 6 0.000000214 0.000000630 0.000000257 32 1 0.000000244 -0.000000403 0.000000579 33 1 0.000000350 0.000000293 0.000000619 34 1 -0.000000045 -0.000000034 -0.000000051 35 1 0.000000076 0.000000414 0.000000028 36 1 -0.000000201 -0.000000284 -0.000000306 37 1 -0.000000232 -0.000000706 -0.000000292 38 1 -0.000000363 -0.000001055 -0.000000412 39 1 -0.000000338 -0.000000700 -0.000000502 40 1 -0.000000221 -0.000000336 -0.000000386 41 1 0.000000075 0.000000339 0.000000054 42 1 0.000000309 0.000000989 0.000000367 43 1 0.000000342 0.000000943 0.000000428 44 1 0.000000195 0.000000219 0.000000357 45 1 0.000000107 -0.000000070 0.000000259 46 1 -0.000000115 0.000000348 -0.000000322 47 1 -0.000000123 0.000000497 -0.000000361 48 1 -0.000000031 0.000000610 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= -5.50D-11 DEPred=-2.25D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00267 0.00313 0.00382 0.00787 Eigenvalues --- 0.00979 0.01052 0.01240 0.01510 0.01652 Eigenvalues --- 0.01815 0.01891 0.02024 0.02110 0.02125 Eigenvalues --- 0.02175 0.02189 0.02212 0.02220 0.02229 Eigenvalues --- 0.02234 0.02240 0.02253 0.02263 0.02273 Eigenvalues --- 0.02291 0.02299 0.02309 0.02339 0.02393 Eigenvalues --- 0.02454 0.02499 0.02629 0.03270 0.04389 Eigenvalues --- 0.04676 0.04948 0.05115 0.05388 0.05522 Eigenvalues --- 0.05612 0.05989 0.06660 0.06877 0.07345 Eigenvalues --- 0.07496 0.08447 0.08668 0.09540 0.12707 Eigenvalues --- 0.15026 0.15621 0.15789 0.15954 0.15976 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16019 0.16044 0.16256 0.17394 0.17745 Eigenvalues --- 0.19009 0.19345 0.20991 0.22013 0.22123 Eigenvalues --- 0.22701 0.23028 0.23315 0.23469 0.23809 Eigenvalues --- 0.24141 0.24567 0.24845 0.24989 0.25017 Eigenvalues --- 0.25082 0.25466 0.25785 0.26001 0.26649 Eigenvalues --- 0.27954 0.29326 0.29581 0.30369 0.30919 Eigenvalues --- 0.32916 0.33758 0.34040 0.34532 0.34690 Eigenvalues --- 0.34727 0.34946 0.35035 0.35448 0.35485 Eigenvalues --- 0.35533 0.35571 0.35591 0.35610 0.35646 Eigenvalues --- 0.35868 0.35991 0.36201 0.36260 0.36707 Eigenvalues --- 0.38634 0.40276 0.40622 0.42588 0.42751 Eigenvalues --- 0.43352 0.43589 0.45918 0.46103 0.46418 Eigenvalues --- 0.46998 0.47208 0.47378 0.47816 0.47985 Eigenvalues --- 0.48478 0.48997 0.49943 0.51290 0.52072 Eigenvalues --- 0.52582 0.53148 0.53892 0.55671 0.59946 Eigenvalues --- 0.64721 0.66841 1.29978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.85315328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43452591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.786964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976151 7.927232 6.670267 2 9 0 -1.999773 10.814006 2.821656 3 9 0 2.357969 9.390853 -0.063545 4 8 0 1.085905 8.421943 4.459193 5 7 0 1.126939 11.191999 5.092786 6 7 0 2.131425 10.913677 5.954333 7 7 0 2.718931 12.602285 4.576994 8 7 0 -0.490009 7.382046 6.489539 9 7 0 3.765255 4.253796 11.995109 10 6 0 3.058291 11.782545 5.605677 11 6 0 1.499079 12.197931 4.282329 12 6 0 -0.103078 10.428067 5.111498 13 6 0 -0.055683 9.191848 4.174608 14 6 0 -1.349061 8.335764 4.370752 15 6 0 -1.361841 7.112880 3.442859 16 6 0 -1.474887 7.878245 5.800914 17 6 0 -2.192358 7.232003 8.032910 18 6 0 -0.872897 7.015622 7.765424 19 6 0 2.983657 4.723257 11.282525 20 6 0 0.122257 6.433587 8.683382 21 6 0 -0.113995 6.374881 10.060925 22 6 0 0.817815 5.813012 10.915497 23 6 0 2.013640 5.304255 10.400064 24 6 0 2.264851 5.365398 9.027006 25 6 0 1.324012 5.926437 8.180246 26 6 0 0.064272 9.651572 2.725018 27 6 0 1.173744 9.302374 1.959466 28 6 0 1.274960 9.743780 0.651895 29 6 0 0.308086 10.531842 0.054440 30 6 0 -0.803974 10.887756 0.806879 31 6 0 -0.902303 10.445339 2.112537 32 1 0 4.010795 11.832220 6.114263 33 1 0 0.857158 12.599582 3.511689 34 1 0 0.928653 7.988711 5.319972 35 1 0 -2.207875 8.968129 4.136655 36 1 0 -2.742487 7.007070 8.933742 37 1 0 -1.027132 6.786541 10.475311 38 1 0 0.628410 5.773441 11.981760 39 1 0 3.192810 4.971537 8.629108 40 1 0 1.513723 5.969046 7.115021 41 1 0 1.952149 8.688716 2.391530 42 1 0 0.426739 10.856160 -0.972139 43 1 0 -1.595478 11.502528 0.395476 44 1 0 -0.928313 11.083143 4.832859 45 1 0 -0.246536 10.104535 6.141779 46 1 0 -0.475998 6.499789 3.616236 47 1 0 -2.249491 6.504268 3.627346 48 1 0 -1.371566 7.421362 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909031 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651225 4.233782 4.797092 0.000000 5 N 5.475627 3.882942 5.598867 2.841889 0.000000 6 N 5.959761 5.185595 6.211696 3.088251 1.352301 7 N 7.659757 5.342782 5.654926 4.489534 2.188467 8 N 2.551626 5.245103 7.422209 2.772579 4.368201 9 N 9.343159 12.665865 13.182599 9.019001 10.136144 10 C 7.239564 5.854302 6.192796 4.061820 2.083728 11 C 6.630897 4.036184 5.244426 3.802641 1.344332 12 C 4.115640 2.998296 5.823541 2.421511 1.448061 13 C 4.044342 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875225 2.438096 3.848374 15 C 3.699369 3.806729 5.596518 2.956018 5.055244 16 C 1.735503 4.215468 7.167331 2.941680 4.272225 17 C 1.718857 6.326531 9.535129 4.993438 5.945050 18 C 2.540488 6.335488 8.796190 4.092164 5.346443 19 C 8.188876 11.555003 12.284593 7.989968 9.143570 20 C 3.985441 7.619115 9.500134 4.767174 6.045183 21 C 4.700882 8.698793 10.849496 6.083553 7.030430 22 C 6.073391 9.922651 11.649565 6.968662 7.933033 23 C 6.759394 10.192993 11.238592 6.773080 7.976150 24 C 6.291686 9.294122 9.942387 5.621147 7.121952 25 C 4.977411 7.978118 9.001740 4.486700 6.107158 26 C 5.270912 2.370839 3.620097 2.358619 3.018029 27 C 6.426842 3.619339 2.345802 2.651700 3.659313 28 C 7.588979 4.071502 1.345110 4.034664 4.673410 29 C 7.831946 3.614321 2.348999 4.945556 5.146966 30 C 6.918264 2.344078 3.605030 4.794922 4.710625 31 C 5.604874 1.357647 4.059144 3.681562 3.682011 32 H 8.023434 6.928561 6.845248 4.787926 3.125688 33 H 6.819218 3.438966 5.032959 4.289844 2.133996 34 H 4.132139 4.774888 5.743796 0.976401 3.217450 35 H 2.844804 2.275915 6.218303 3.354301 4.120772 36 H 2.454509 7.238921 10.613588 6.056405 6.873065 37 H 4.424727 8.703156 11.371404 6.582791 7.281459 38 H 6.770793 10.780638 12.695134 7.988297 8.778797 39 H 7.115425 9.737754 9.787212 5.807972 7.447653 40 H 4.918462 7.365547 7.997082 3.640488 5.614114 41 H 6.570814 4.507722 2.585551 2.257604 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114440 43 H 7.352687 2.554187 4.505509 5.761390 5.438079 44 H 4.186823 2.294646 6.135004 3.358376 2.074481 45 H 3.531394 3.821048 6.767484 2.727199 2.041911 46 H 4.197078 4.643891 5.470869 2.616256 5.173629 47 H 3.436892 4.391508 6.571433 3.936282 5.960085 48 H 4.593307 3.476451 4.882472 3.361008 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430664 6.419192 0.000000 9 N 9.138621 11.216973 7.629188 0.000000 10 C 1.317411 1.358428 5.721542 9.899833 0.000000 11 C 2.201082 1.318472 5.658709 11.301849 2.086848 12 C 2.437045 3.602312 3.365555 10.023458 3.474633 13 C 3.303870 4.414915 2.970342 10.007206 4.296103 14 C 4.611632 5.898669 2.477258 10.047363 5.729755 15 C 5.740772 6.933436 3.180377 10.373160 6.783887 16 C 4.716235 6.434489 1.300155 8.886156 5.985932 17 C 6.047339 8.056305 2.302716 7.749961 7.359905 18 C 5.244124 7.367368 1.381576 6.857869 6.545403 19 C 8.212017 10.349556 6.489085 1.157180 9.059013 20 C 5.617443 7.852259 2.467264 5.384278 6.834026 21 C 6.519715 8.768097 3.729687 4.825832 7.691259 22 C 7.235711 9.480775 4.874564 3.504870 8.297545 23 C 7.158493 9.363057 5.087011 2.591483 8.126850 24 C 6.343700 8.507722 4.253805 3.506637 7.315382 25 C 5.520794 7.713376 2.875405 4.828103 6.627981 26 C 4.036645 4.379924 4.430530 11.347592 4.669410 27 C 4.412756 4.486476 5.193967 11.529015 4.795584 28 C 5.497094 5.065817 6.539953 12.845621 5.645953 29 C 6.187010 5.527422 7.208930 13.926430 6.320136 30 C 5.925666 5.437300 6.684400 13.786361 6.224644 31 C 4.917544 4.882551 5.358348 12.561310 5.447610 32 H 2.097935 2.150607 6.340515 9.595684 1.080922 33 H 3.229944 2.145013 6.156715 12.250616 3.146001 34 H 3.225601 5.004216 1.936112 8.158024 4.360065 35 H 5.091034 6.137948 3.317045 10.938853 6.149103 36 H 6.920512 8.950686 3.344906 7.700856 8.217677 37 H 6.888322 9.090985 4.065649 5.629526 8.084805 38 H 8.062938 10.287564 5.831206 3.485583 9.092200 39 H 6.602272 8.652890 4.894023 3.488955 7.453125 40 H 5.116457 7.203747 2.530363 5.641518 6.201660 41 H 4.204302 4.547552 4.946231 10.732408 4.596311 42 H 7.133391 6.252677 8.281699 14.929381 7.144992 43 H 6.718440 6.108083 7.438954 14.691258 6.991579 44 H 3.263192 3.959249 4.078581 10.952962 4.120610 45 H 2.518839 4.181066 2.755388 9.197123 3.744998 46 H 5.634515 6.954933 3.005735 9.655994 6.660074 47 H 6.637031 7.922933 3.472524 10.548044 7.742516 48 H 6.093251 6.951985 4.187401 11.338428 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459877 2.976365 2.526770 1.506824 2.481730 17 C 7.235606 4.807761 4.826269 3.916738 4.666103 18 C 6.679411 4.390982 4.277588 3.673323 4.351217 19 C 10.347823 8.952897 8.929075 8.921617 9.276530 20 C 7.381907 5.363301 5.288546 4.937796 5.488813 21 C 8.360746 6.397286 6.525905 6.143982 6.774995 22 C 9.232021 7.472161 7.590726 7.341207 7.891823 23 C 9.231155 7.661780 7.625732 7.539921 7.941518 24 C 8.353554 6.824141 6.600937 6.600313 6.883987 25 C 7.386205 5.631915 5.348982 5.240460 5.573535 26 C 3.311771 2.515201 1.525466 2.537184 2.999009 27 C 3.726364 3.582285 2.535855 3.621212 3.663814 28 C 4.387840 4.717552 3.805883 4.764230 4.654443 29 C 4.697804 5.074806 4.347837 5.118539 5.095031 30 C 4.370282 4.385466 3.844169 4.417123 4.637812 31 C 3.680518 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222076 6.632729 7.633728 33 H 1.080404 2.863026 3.589622 4.877042 5.918834 34 H 4.372599 2.656763 1.930885 2.491876 3.088203 35 H 4.918775 2.740786 2.164121 1.091901 2.153851 36 H 8.159140 5.768818 5.885706 4.952569 5.662789 37 H 8.603366 6.548670 6.813815 6.306296 7.047971 38 H 10.065455 8.330734 8.550154 8.270631 8.869500 39 H 8.601394 7.280809 6.943076 7.076737 7.226851 40 H 6.842760 5.148886 4.636327 4.618214 4.802292 41 H 4.011855 3.827209 2.732014 3.865215 3.817209 42 H 5.528083 6.121650 5.430623 6.168658 6.058331 43 H 5.016722 5.061876 4.689568 5.088412 5.348845 44 H 2.727282 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219745 2.781300 2.168487 1.091173 47 H 6.848253 4.712324 3.512175 2.172051 1.091955 48 H 5.883348 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027721 2.501161 3.716937 1.398887 22 C 5.973327 4.402725 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933473 3.763016 2.452833 2.418638 25 C 4.159881 3.753808 2.486928 3.718359 1.398057 26 C 3.869733 6.254631 5.764738 10.297670 6.772067 27 C 4.878536 7.245951 6.567124 10.543411 7.385568 28 C 6.128154 8.532918 7.915707 11.880050 8.763041 29 C 6.575905 8.988723 8.556739 12.921618 9.554521 30 C 5.869213 8.216305 7.963637 12.731314 9.095978 31 C 4.530115 6.858614 6.612030 11.486147 7.766587 32 H 6.769403 7.957532 7.055239 8.848915 7.132064 33 H 5.741952 7.651921 7.229658 11.266960 8.081212 34 H 2.453673 4.203968 3.189470 7.101990 3.792257 35 H 2.120112 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597068 2.932290 37 H 4.821026 2.742537 2.723923 4.582048 2.157935 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782025 4.021520 2.685945 4.591381 2.147494 41 H 4.901565 7.150113 6.297528 9.789722 6.929756 42 H 7.639267 10.054108 9.632434 13.940126 10.624544 43 H 6.509127 8.770636 8.658555 13.618180 9.865808 44 H 3.392233 5.164243 5.014751 9.866602 6.127691 45 H 2.565424 3.951459 3.545409 8.112925 4.480135 46 H 2.769609 4.794688 4.199925 8.596351 5.102770 47 H 2.685558 4.465631 4.390920 9.442436 5.585131 48 H 3.436811 5.699329 5.407600 10.257435 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036418 9.076691 9.033578 7.932773 6.724811 27 C 8.709887 9.618359 9.377317 8.163358 7.079381 28 C 10.090021 11.000066 10.736938 9.502241 8.441006 29 C 10.843810 11.852837 11.716165 10.536983 9.395242 30 C 10.318889 11.426609 11.451796 10.367478 9.138356 31 C 8.964760 10.095017 10.179223 9.145848 7.886320 32 H 7.897632 8.335337 8.060463 7.304258 6.809212 33 H 9.087493 10.043677 10.099949 9.205093 8.157465 34 H 5.115486 6.004653 5.847293 4.733846 3.548302 35 H 6.797517 8.066118 8.394966 7.543240 6.170635 36 H 2.929023 4.246043 5.260269 5.270409 4.274569 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272992 9.067216 8.694537 7.427770 6.444686 42 H 11.920686 12.919062 12.754172 11.554654 10.434242 43 H 11.041216 12.201042 12.310000 11.272525 10.010937 44 H 7.082620 8.235395 8.546602 7.776874 6.547487 45 H 5.411800 6.506796 6.803240 6.090239 4.906981 46 H 6.456056 7.444785 7.324474 6.170537 4.939530 47 H 6.779972 7.937465 8.092220 7.129701 5.816589 48 H 7.837411 8.941982 8.944497 7.836992 6.554116 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640678 5.631281 6.456303 7.219591 7.227886 33 H 3.152504 3.658033 4.063076 4.065661 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308868 8.321407 9.603044 10.028560 9.212137 37 H 8.334663 9.148382 10.514009 11.153682 10.504682 38 H 10.052136 10.639415 12.022790 12.845465 12.372790 39 H 8.157742 8.204688 9.491490 10.619018 10.590713 40 H 5.910503 6.148692 7.488500 8.492613 8.328151 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319624 3.649797 4.730397 5.436785 5.220567 47 H 4.009142 4.725437 5.636444 5.960555 5.409207 48 H 2.672752 3.194921 3.929406 4.240287 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990297 4.953295 0.000000 35 H 2.825547 7.126416 4.792959 3.492464 0.000000 36 H 7.857277 8.765750 8.580927 5.244066 5.209953 37 H 9.128985 8.358130 9.264666 5.643388 6.806764 38 H 11.025937 9.087182 10.880747 7.026877 8.932874 39 H 9.444477 7.352722 9.477886 5.017980 8.082220 40 H 7.134370 6.450869 7.574899 2.764698 5.631648 41 H 3.363251 5.289460 4.212913 3.180145 4.519882 42 H 3.383837 8.000953 4.830061 6.932881 6.050258 43 H 2.132238 8.015206 4.114576 6.555060 4.560113 44 H 2.794213 5.157316 2.689421 3.641581 2.568124 45 H 4.096458 4.594620 3.789562 2.556002 3.026349 46 H 4.243844 7.403127 6.244655 2.663203 3.059891 47 H 4.431884 8.588540 6.842331 3.894759 2.516295 48 H 3.073287 7.889846 5.746786 3.763175 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316788 0.000000 38 H 4.709056 2.456946 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743476 4.291363 4.950474 2.471197 0.000000 41 H 8.226061 8.822806 10.110571 7.366413 5.468107 42 H 11.089904 12.235998 13.916832 11.595856 9.511445 43 H 9.717344 11.143008 13.115263 11.548776 9.243314 44 H 6.059937 7.092800 9.040084 8.291375 6.109485 45 H 4.859950 5.513429 7.323202 6.660599 4.598694 46 H 5.802601 6.887153 8.469315 6.397233 4.059825 47 H 5.352915 6.961929 8.866378 7.548876 5.158694 48 H 6.692598 8.111355 9.929704 8.104606 5.718535 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770810 0.000000 46 H 3.491018 6.391095 6.054249 4.763601 4.407404 47 H 4.894163 6.874331 5.987931 4.915778 4.826606 48 H 3.557146 5.135880 4.550696 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795134182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000011 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2849 2393. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000133 -0.000000232 2 9 0.000000317 0.000000557 0.000000282 3 9 0.000000231 0.000000675 0.000000108 4 8 0.000000023 -0.000000002 0.000000076 5 7 0.000000220 0.000000017 0.000000041 6 7 0.000000207 0.000000083 0.000000774 7 7 0.000000248 0.000000002 0.000000565 8 7 -0.000000183 -0.000000119 -0.000000033 9 7 -0.000000529 -0.000001256 -0.000000663 10 6 0.000000387 -0.000000629 0.000000524 11 6 0.000000225 0.000000196 0.000000802 12 6 0.000000075 -0.000000245 0.000000204 13 6 0.000000119 0.000000579 0.000000120 14 6 0.000000053 0.000000167 0.000000043 15 6 -0.000000045 0.000000491 -0.000000221 16 6 -0.000000198 0.000000156 -0.000000170 17 6 -0.000000116 -0.000000159 -0.000000329 18 6 -0.000000085 -0.000000317 -0.000000320 19 6 -0.000000282 -0.000001206 -0.000000401 20 6 -0.000000235 -0.000000471 -0.000000275 21 6 -0.000000239 -0.000000676 -0.000000437 22 6 -0.000000213 -0.000000928 -0.000000442 23 6 -0.000000539 -0.000000806 -0.000000468 24 6 -0.000000439 -0.000000650 -0.000000579 25 6 -0.000000146 -0.000000597 -0.000000331 26 6 0.000000076 0.000000419 0.000000179 27 6 0.000000232 0.000000453 0.000000050 28 6 0.000000093 0.000000667 0.000000419 29 6 0.000000278 0.000000870 0.000000195 30 6 0.000000349 0.000000806 0.000000314 31 6 0.000000132 0.000000640 0.000000425 32 1 0.000000294 -0.000000353 0.000000574 33 1 0.000000407 0.000000249 0.000000662 34 1 -0.000000018 -0.000000021 -0.000000110 35 1 -0.000000009 0.000000442 -0.000000003 36 1 -0.000000148 -0.000000306 -0.000000266 37 1 -0.000000253 -0.000000607 -0.000000275 38 1 -0.000000331 -0.000001005 -0.000000415 39 1 -0.000000350 -0.000000768 -0.000000489 40 1 -0.000000264 -0.000000371 -0.000000360 41 1 0.000000048 0.000000380 0.000000036 42 1 0.000000295 0.000000990 0.000000384 43 1 0.000000311 0.000000946 0.000000423 44 1 0.000000239 0.000000201 0.000000340 45 1 0.000000135 -0.000000016 0.000000228 46 1 -0.000000151 0.000000348 -0.000000352 47 1 -0.000000147 0.000000460 -0.000000374 48 1 -0.000000020 0.000000582 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000423 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 0.000000061 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= -2.73D-12 DEPred=-1.79D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00257 0.00303 0.00343 0.00384 0.00786 Eigenvalues --- 0.00979 0.01038 0.01202 0.01511 0.01653 Eigenvalues --- 0.01815 0.01893 0.02024 0.02110 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02220 0.02228 Eigenvalues --- 0.02235 0.02240 0.02254 0.02263 0.02274 Eigenvalues --- 0.02290 0.02299 0.02314 0.02336 0.02412 Eigenvalues --- 0.02451 0.02503 0.02671 0.03270 0.04378 Eigenvalues --- 0.04663 0.04951 0.05116 0.05390 0.05521 Eigenvalues --- 0.05613 0.05993 0.06658 0.06886 0.07269 Eigenvalues --- 0.07396 0.08440 0.08672 0.09544 0.12733 Eigenvalues --- 0.15052 0.15678 0.15789 0.15942 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16062 0.16244 0.17341 0.17743 Eigenvalues --- 0.19024 0.19283 0.20998 0.22009 0.22121 Eigenvalues --- 0.22717 0.23027 0.23285 0.23468 0.23808 Eigenvalues --- 0.24116 0.24583 0.24855 0.24991 0.25017 Eigenvalues --- 0.25069 0.25341 0.25771 0.26026 0.26570 Eigenvalues --- 0.27971 0.29336 0.29587 0.30329 0.30923 Eigenvalues --- 0.32924 0.33800 0.34007 0.34534 0.34693 Eigenvalues --- 0.34728 0.34951 0.35033 0.35477 0.35499 Eigenvalues --- 0.35535 0.35569 0.35586 0.35609 0.35645 Eigenvalues --- 0.35866 0.35979 0.36213 0.36271 0.36868 Eigenvalues --- 0.38630 0.40166 0.40625 0.42552 0.42757 Eigenvalues --- 0.43262 0.43517 0.45937 0.46098 0.46463 Eigenvalues --- 0.47013 0.47255 0.47389 0.47830 0.48088 Eigenvalues --- 0.48494 0.49122 0.49958 0.51214 0.52258 Eigenvalues --- 0.52576 0.53377 0.53890 0.55654 0.59970 Eigenvalues --- 0.64428 0.66836 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.57917008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57341783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 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D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.859096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927260 6.670275 2 9 0 -1.999781 10.813988 2.821647 3 9 0 2.357987 9.390873 -0.063533 4 8 0 1.085913 8.421957 4.459201 5 7 0 1.126917 11.192014 5.092790 6 7 0 2.131398 10.913707 5.954347 7 7 0 2.718901 12.602310 4.577000 8 7 0 -0.490006 7.382035 6.489534 9 7 0 3.765244 4.253752 11.995094 10 6 0 3.058261 11.782579 5.605691 11 6 0 1.499054 12.197945 4.282331 12 6 0 -0.103093 10.428071 5.111496 13 6 0 -0.055682 9.191851 4.174609 14 6 0 -1.349053 8.335755 4.370748 15 6 0 -1.361814 7.112866 3.442861 16 6 0 -1.474882 7.878243 5.800912 17 6 0 -2.192346 7.232032 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983648 4.723222 11.282513 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113960 6.374942 10.060930 22 6 0 0.817847 5.813063 10.915500 23 6 0 2.013635 5.304231 10.400056 24 6 0 2.264813 5.365311 9.026989 25 6 0 1.323980 5.926361 8.180231 26 6 0 0.064276 9.651574 2.725019 27 6 0 1.173754 9.302385 1.959472 28 6 0 1.274972 9.743791 0.651901 29 6 0 0.308093 10.531843 0.054441 30 6 0 -0.803974 10.887747 0.806875 31 6 0 -0.902305 10.445330 2.112533 32 1 0 4.010761 11.832265 6.114283 33 1 0 0.857136 12.599587 3.511683 34 1 0 0.928658 7.988717 5.319975 35 1 0 -2.207871 8.968110 4.136641 36 1 0 -2.742471 7.007111 8.933756 37 1 0 -1.027067 6.786662 10.475323 38 1 0 0.628469 5.773542 11.981770 39 1 0 3.192745 4.971391 8.629082 40 1 0 1.513665 5.968921 7.115000 41 1 0 1.952164 8.688736 2.391540 42 1 0 0.426747 10.856160 -0.972138 43 1 0 -1.595482 11.502510 0.395467 44 1 0 -0.928333 11.083138 4.832853 45 1 0 -0.246553 10.104539 6.141778 46 1 0 -0.475967 6.499783 3.616249 47 1 0 -2.249459 6.504246 3.627343 48 1 0 -1.371532 7.421343 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475595 3.882942 5.598867 2.841889 0.000000 6 N 5.959728 5.185595 6.211702 3.088255 1.352301 7 N 7.659724 5.342783 5.654922 4.489530 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368212 9 N 9.343158 12.665873 13.182598 9.019004 10.136175 10 C 7.239530 5.854303 6.192798 4.061819 2.083728 11 C 6.630866 4.036185 5.244421 3.802638 1.344332 12 C 4.115609 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699389 3.806733 5.596520 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326519 9.535128 4.993432 5.945025 18 C 2.540487 6.335484 8.796189 4.092161 5.346438 19 C 8.188874 11.555010 12.284592 7.989970 9.143599 20 C 3.985441 7.619115 9.500133 4.767173 6.045190 21 C 4.700883 8.698774 10.849476 6.083530 7.030389 22 C 6.073393 9.922638 11.649547 6.968643 7.933007 23 C 6.759392 10.192998 11.238591 6.773082 7.976173 24 C 6.291682 9.294145 9.942405 5.621172 7.122022 25 C 4.977407 7.978140 9.001760 4.486730 6.107228 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918255 2.344078 3.605030 4.794922 4.710625 31 C 5.604862 1.357647 4.059144 3.681562 3.682011 32 H 8.023401 6.928562 6.845252 4.787926 3.125689 33 H 6.819189 3.438967 5.032948 4.289839 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454511 7.238908 10.613587 6.056398 6.873034 37 H 4.424730 8.703119 11.371368 6.582750 7.281376 38 H 6.770796 10.780615 12.695104 7.988267 8.778744 39 H 7.115421 9.737791 9.787247 5.808017 7.447762 40 H 4.918455 7.365586 7.997123 3.640553 5.614232 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863665 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554187 4.505509 5.761391 5.438079 44 H 4.186788 2.294645 6.135003 3.358376 2.074482 45 H 3.531358 3.821047 6.767484 2.727199 2.041910 46 H 4.197097 4.643895 5.470877 2.616255 5.173629 47 H 3.436926 4.391510 6.571434 3.936281 5.960085 48 H 4.593327 3.476459 4.882471 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430676 6.419201 0.000000 9 N 9.138659 11.217012 7.629187 0.000000 10 C 1.317411 1.358429 5.721552 9.899875 0.000000 11 C 2.201082 1.318472 5.658719 11.301882 2.086848 12 C 2.437045 3.602312 3.365564 10.023480 3.474633 13 C 3.303872 4.414913 2.970346 10.007212 4.296103 14 C 4.611633 5.898668 2.477256 10.047359 5.729755 15 C 5.740774 6.933434 3.180364 10.373135 6.783886 16 C 4.716231 6.434484 1.300156 8.886155 5.985927 17 C 6.047310 8.056278 2.302716 7.749959 7.359877 18 C 5.244118 7.367362 1.381575 6.857869 6.545396 19 C 8.212051 10.349590 6.489084 1.157180 9.059050 20 C 5.617451 7.852265 2.467263 5.384278 6.834033 21 C 6.519666 8.768050 3.729681 4.825832 7.691207 22 C 7.235678 9.480742 4.874559 3.504871 8.297508 23 C 7.158521 9.363083 5.087009 2.591484 8.126879 24 C 6.343787 8.507805 4.253808 3.506637 7.315474 25 C 5.520879 7.713454 2.875411 4.828102 6.628067 26 C 4.036649 4.379922 4.430532 11.347596 4.669411 27 C 4.412761 4.486473 5.193968 11.529017 4.795585 28 C 5.497099 5.065814 6.539954 12.845622 5.645955 29 C 6.187015 5.527420 7.208930 13.926432 6.320138 30 C 5.925669 5.437299 6.684401 13.786366 6.224646 31 C 4.917547 4.882550 5.358350 12.561316 5.447611 32 H 2.097936 2.150607 6.340526 9.595732 1.080922 33 H 3.229944 2.145013 6.156723 12.250645 3.146001 34 H 3.225613 5.004221 1.936114 8.158026 4.360072 35 H 5.091037 6.137949 3.317047 10.938855 6.149105 36 H 6.920475 8.950652 3.344905 7.700852 8.217639 37 H 6.888224 9.090888 4.065639 5.629527 8.084701 38 H 8.062873 10.287497 5.831200 3.485584 9.092128 39 H 6.602408 8.653024 4.894029 3.488954 7.453272 40 H 5.116602 7.203880 2.530374 5.641519 6.201806 41 H 4.204309 4.547547 4.946232 10.732408 4.596311 42 H 7.133396 6.252675 8.281699 14.929383 7.144995 43 H 6.718443 6.108084 7.438955 14.691264 6.991581 44 H 3.263191 3.959251 4.078589 10.952985 4.120610 45 H 2.518836 4.181066 2.755401 9.197148 3.744997 46 H 5.634516 6.954930 3.005716 9.655960 6.660073 47 H 6.637032 7.922931 3.472510 10.548015 7.742515 48 H 6.093252 6.951983 4.187389 11.338402 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807739 4.826260 3.916739 4.666113 18 C 6.679406 4.390978 4.277585 3.673321 4.351212 19 C 10.347852 8.952916 8.929081 8.921613 9.276507 20 C 7.381913 5.363306 5.288546 4.937794 5.488801 21 C 8.360705 6.397254 6.525884 6.143974 6.774991 22 C 9.231993 7.472141 7.590710 7.341200 7.891815 23 C 9.231178 7.661797 7.625736 7.539917 7.941496 24 C 8.353625 6.824192 6.600962 6.600314 6.883956 25 C 7.386274 5.631968 5.349010 5.240462 5.573505 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621213 3.663816 28 C 4.387836 4.717551 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095035 30 C 4.370281 4.385465 3.844169 4.417122 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372603 2.656769 1.930886 2.491873 3.088192 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768791 5.885696 4.952570 5.662802 37 H 8.603280 6.548604 6.813775 6.306282 7.047977 38 H 10.065398 8.330695 8.550127 8.270622 8.869497 39 H 8.601507 7.280887 6.943119 7.076742 7.226811 40 H 6.842877 5.148975 4.636381 4.618222 4.802248 41 H 4.011851 3.827209 2.732014 3.865215 3.817210 42 H 5.528080 6.121650 5.430623 6.168658 6.058335 43 H 5.016722 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452833 2.418638 25 C 4.159884 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297674 6.772066 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575904 8.988718 8.556737 12.921621 9.554519 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769400 7.957503 7.055233 8.848957 7.132071 33 H 5.741947 7.651899 7.229654 11.266986 8.081217 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742548 2.723922 4.582050 2.157934 38 H 6.859800 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021510 2.685943 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054104 9.632431 13.940127 10.624543 43 H 6.509123 8.770627 8.658551 13.618185 9.865807 44 H 3.392227 5.164220 5.014747 9.866623 6.127696 45 H 2.565419 3.951433 3.545405 8.112948 4.480142 46 H 2.769609 4.794697 4.199916 8.596320 5.102752 47 H 2.685561 4.465649 4.390918 9.442409 5.585119 48 H 3.436812 5.699338 5.407595 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076675 9.033581 7.932795 6.724835 27 C 8.709866 9.618341 9.377318 8.163379 7.079404 28 C 10.090000 11.000048 10.736938 9.502261 8.441026 29 C 10.843790 11.852820 11.716166 10.537003 9.395263 30 C 10.318870 11.426593 11.451799 10.367499 9.138377 31 C 8.964740 10.095002 10.179226 9.145870 7.886342 32 H 7.897577 8.335297 8.060495 7.304361 6.809305 33 H 9.087456 10.043653 10.099969 9.205156 8.157526 34 H 5.115464 6.004636 5.847295 4.733870 3.548332 35 H 6.797513 8.066115 8.394967 7.543246 6.170642 36 H 2.929032 4.246049 5.260264 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272971 9.067197 8.694537 7.427791 6.444709 42 H 11.920666 12.919045 12.754173 11.554672 10.434262 43 H 11.041198 12.201027 12.310004 11.272545 10.010957 44 H 7.082592 8.235377 8.546619 7.776922 6.547535 45 H 5.411767 6.506776 6.803259 6.090294 4.907039 46 H 6.456048 7.444771 7.324445 6.170495 4.939489 47 H 6.779979 7.937464 8.092196 7.129656 5.816546 48 H 7.837406 8.941972 8.944475 7.836962 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631284 6.456306 7.219594 7.227889 33 H 3.152498 3.658024 4.063066 4.065653 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212129 37 H 8.334624 9.148344 10.513972 11.153646 10.504645 38 H 10.052109 10.639386 12.022761 12.845437 12.372764 39 H 8.157781 8.204726 9.491526 10.619054 10.590749 40 H 5.910549 6.148739 7.488542 8.492653 8.328190 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649804 4.730404 5.436794 5.220574 47 H 4.009143 4.725438 5.636445 5.960557 5.409210 48 H 2.672754 3.194920 3.929406 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990306 4.953298 0.000000 35 H 2.825544 7.126419 4.792960 3.492464 0.000000 36 H 7.857268 8.765711 8.580899 5.244059 5.209954 37 H 9.128947 8.358019 9.264588 5.643351 6.806753 38 H 11.025911 9.087102 10.880696 7.026850 8.932868 39 H 9.444515 7.352888 9.477986 5.018021 8.082230 40 H 7.134411 6.451025 7.575001 2.764764 5.631659 41 H 3.363251 5.289463 4.212904 3.180145 4.519880 42 H 3.383837 8.000957 4.830054 6.932881 6.050254 43 H 2.132238 8.015209 4.114574 6.555060 4.560109 44 H 2.794212 5.157316 2.689425 3.641586 2.568127 45 H 4.096458 4.594618 3.789564 2.556010 3.026353 46 H 4.243850 7.403125 6.244653 2.663189 3.059891 47 H 4.431887 8.588539 6.842330 3.894750 2.516294 48 H 3.073292 7.889845 5.746784 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822768 10.110541 7.366452 5.468157 42 H 11.089899 12.235961 13.916804 11.595891 9.511483 43 H 9.717334 11.142972 13.115238 11.548812 9.243350 44 H 6.059909 7.092737 9.040048 8.291447 6.109564 45 H 4.859918 5.513358 7.323162 6.660680 4.598789 46 H 5.802612 6.887155 8.469306 6.397181 4.059767 47 H 5.352939 6.961955 8.866388 7.548816 5.158626 48 H 6.692611 8.111357 9.929698 8.104568 5.718497 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491023 6.391104 6.054257 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557142 5.135884 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795329128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 614. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000112 0.000000076 -0.000000112 2 9 0.000000245 0.000000609 0.000000297 3 9 0.000000208 0.000000681 0.000000153 4 8 0.000000071 0.000000059 0.000000004 5 7 0.000000200 0.000000107 0.000000559 6 7 0.000000221 -0.000000284 0.000000319 7 7 0.000000369 0.000000021 0.000000818 8 7 -0.000000171 -0.000000023 -0.000000321 9 7 -0.000000490 -0.000001279 -0.000000607 10 6 0.000000250 -0.000000219 0.000000498 11 6 0.000000354 -0.000000107 0.000000507 12 6 0.000000183 0.000000108 0.000000285 13 6 -0.000000042 0.000000193 0.000000076 14 6 0.000000003 0.000000336 -0.000000064 15 6 -0.000000114 0.000000484 -0.000000230 16 6 0.000000129 0.000000046 -0.000000101 17 6 -0.000000239 -0.000000187 -0.000000259 18 6 -0.000000160 -0.000000260 -0.000000212 19 6 -0.000000438 -0.000001103 -0.000000567 20 6 -0.000000224 -0.000000483 -0.000000326 21 6 -0.000000280 -0.000000681 -0.000000299 22 6 -0.000000347 -0.000000881 -0.000000443 23 6 -0.000000283 -0.000000943 -0.000000459 24 6 -0.000000295 -0.000000723 -0.000000366 25 6 -0.000000266 -0.000000481 -0.000000426 26 6 0.000000137 0.000000448 0.000000177 27 6 0.000000156 0.000000460 0.000000138 28 6 0.000000143 0.000000687 0.000000239 29 6 0.000000282 0.000000839 0.000000285 30 6 0.000000282 0.000000813 0.000000368 31 6 0.000000202 0.000000625 0.000000258 32 1 0.000000251 -0.000000400 0.000000576 33 1 0.000000357 0.000000287 0.000000623 34 1 -0.000000054 -0.000000009 -0.000000069 35 1 0.000000068 0.000000411 0.000000031 36 1 -0.000000196 -0.000000283 -0.000000308 37 1 -0.000000233 -0.000000709 -0.000000291 38 1 -0.000000367 -0.000001056 -0.000000409 39 1 -0.000000335 -0.000000697 -0.000000507 40 1 -0.000000217 -0.000000336 -0.000000376 41 1 0.000000071 0.000000342 0.000000049 42 1 0.000000306 0.000000990 0.000000368 43 1 0.000000342 0.000000944 0.000000427 44 1 0.000000181 0.000000206 0.000000356 45 1 0.000000111 -0.000000068 0.000000246 46 1 -0.000000112 0.000000342 -0.000000324 47 1 -0.000000117 0.000000496 -0.000000366 48 1 -0.000000030 0.000000603 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 DE= 4.00D-11 DEPred=-2.86D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00240 0.00266 0.00312 0.00382 0.00786 Eigenvalues --- 0.00980 0.01046 0.01227 0.01515 0.01651 Eigenvalues --- 0.01815 0.01894 0.02021 0.02111 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02274 Eigenvalues --- 0.02291 0.02300 0.02313 0.02338 0.02410 Eigenvalues --- 0.02452 0.02501 0.02654 0.03270 0.04387 Eigenvalues --- 0.04676 0.04946 0.05116 0.05398 0.05525 Eigenvalues --- 0.05613 0.05992 0.06661 0.06881 0.07351 Eigenvalues --- 0.07593 0.08447 0.08688 0.09543 0.12700 Eigenvalues --- 0.15121 0.15667 0.15781 0.15952 0.15976 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16019 0.16045 0.16247 0.17369 0.17806 Eigenvalues --- 0.19011 0.19338 0.21059 0.22013 0.22139 Eigenvalues --- 0.22698 0.23028 0.23320 0.23472 0.23816 Eigenvalues --- 0.24136 0.24577 0.24851 0.24992 0.25016 Eigenvalues --- 0.25084 0.25491 0.25796 0.26048 0.26655 Eigenvalues --- 0.27974 0.29373 0.29603 0.30361 0.30767 Eigenvalues --- 0.32929 0.33776 0.34048 0.34530 0.34695 Eigenvalues --- 0.34731 0.34953 0.35038 0.35468 0.35502 Eigenvalues --- 0.35534 0.35570 0.35588 0.35609 0.35644 Eigenvalues --- 0.35861 0.36005 0.36213 0.36259 0.36886 Eigenvalues --- 0.38642 0.40189 0.40635 0.42603 0.42758 Eigenvalues --- 0.43358 0.43587 0.45961 0.46109 0.46533 Eigenvalues --- 0.46986 0.47196 0.47397 0.47818 0.47990 Eigenvalues --- 0.48496 0.49086 0.49860 0.51263 0.52241 Eigenvalues --- 0.52557 0.53231 0.53893 0.55688 0.59961 Eigenvalues --- 0.64578 0.66863 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.47541907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58260 0.41740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 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A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 0.00000 -0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 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0.00000 -0.01091 D80 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D81 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13152 D82 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 -0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 -0.00000 0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 -0.00000 0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D109 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.375607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927249 6.670272 2 9 0 -1.999778 10.813995 2.821651 3 9 0 2.357980 9.390865 -0.063538 4 8 0 1.085910 8.421951 4.459198 5 7 0 1.126925 11.192008 5.092789 6 7 0 2.131409 10.913694 5.954341 7 7 0 2.718914 12.602299 4.576998 8 7 0 -0.490007 7.382039 6.489536 9 7 0 3.765248 4.253770 11.995100 10 6 0 3.058273 11.782564 5.605685 11 6 0 1.499064 12.197939 4.282331 12 6 0 -0.103087 10.428069 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349056 8.335758 4.370750 15 6 0 -1.361825 7.112871 3.442861 16 6 0 -1.474884 7.878244 5.800913 17 6 0 -2.192351 7.232021 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983652 4.723237 11.282518 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113975 6.374916 10.060928 22 6 0 0.817834 5.813041 10.915499 23 6 0 2.013637 5.304241 10.400059 24 6 0 2.264829 5.365347 9.026996 25 6 0 1.323993 5.926393 8.180237 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173750 9.302381 1.959469 28 6 0 1.274967 9.743786 0.651899 29 6 0 0.308090 10.531843 0.054440 30 6 0 -0.803974 10.887751 0.806876 31 6 0 -0.902304 10.445334 2.112534 32 1 0 4.010776 11.832245 6.114274 33 1 0 0.857145 12.599586 3.511687 34 1 0 0.928656 7.988715 5.319974 35 1 0 -2.207873 8.968117 4.136647 36 1 0 -2.742478 7.007095 8.933751 37 1 0 -1.027095 6.786611 10.475318 38 1 0 0.628444 5.773499 11.981766 39 1 0 3.192772 4.971452 8.629093 40 1 0 1.513690 5.968974 7.115009 41 1 0 1.952158 8.688728 2.391536 42 1 0 0.426743 10.856160 -0.972139 43 1 0 -1.595480 11.502517 0.395470 44 1 0 -0.928325 11.083140 4.832855 45 1 0 -0.246547 10.104537 6.141778 46 1 0 -0.475980 6.499785 3.616244 47 1 0 -2.249472 6.504255 3.627345 48 1 0 -1.371545 7.421350 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475608 3.882942 5.598867 2.841889 0.000000 6 N 5.959741 5.185595 6.211700 3.088253 1.352301 7 N 7.659737 5.342783 5.654923 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368207 9 N 9.343159 12.665870 13.182599 9.019003 10.136163 10 C 7.239543 5.854302 6.192796 4.061818 2.083728 11 C 6.630878 4.036185 5.244424 3.802639 1.344332 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699381 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326524 9.535128 4.993434 5.945035 18 C 2.540488 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555007 12.284592 7.989970 9.143587 20 C 3.985441 7.619115 9.500134 4.767173 6.045187 21 C 4.700883 8.698782 10.849485 6.083540 7.030406 22 C 6.073392 9.922644 11.649555 6.968651 7.933018 23 C 6.759393 10.192996 11.238592 6.773081 7.976163 24 C 6.291684 9.294135 9.942398 5.621162 7.121993 25 C 4.977409 7.978131 9.001751 4.486717 6.107199 26 C 5.270907 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945557 5.146966 30 C 6.918258 2.344078 3.605030 4.794922 4.710625 31 C 5.604867 1.357647 4.059144 3.681562 3.682011 32 H 8.023414 6.928561 6.845249 4.787924 3.125689 33 H 6.819200 3.438967 5.032954 4.289842 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217454 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238913 10.613587 6.056401 6.873046 37 H 4.424729 8.703135 11.371383 6.582767 7.281411 38 H 6.770795 10.780625 12.695117 7.988279 8.778766 39 H 7.115423 9.737776 9.787233 5.807998 7.447717 40 H 4.918459 7.365570 7.997106 3.640526 5.614183 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114441 43 H 7.352680 2.554187 4.505509 5.761390 5.438079 44 H 4.186802 2.294644 6.135003 3.358376 2.074482 45 H 3.531372 3.821047 6.767484 2.727199 2.041911 46 H 4.197089 4.643894 5.470874 2.616255 5.173629 47 H 3.436913 4.391509 6.571434 3.936281 5.960085 48 H 4.593319 3.476456 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430671 6.419197 0.000000 9 N 9.138643 11.216996 7.629187 0.000000 10 C 1.317411 1.358429 5.721547 9.899857 0.000000 11 C 2.201082 1.318472 5.658715 11.301868 2.086848 12 C 2.437045 3.602312 3.365560 10.023471 3.474633 13 C 3.303871 4.414914 2.970344 10.007209 4.296102 14 C 4.611632 5.898668 2.477257 10.047361 5.729754 15 C 5.740773 6.933434 3.180369 10.373145 6.783885 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047321 8.056288 2.302716 7.749960 7.359888 18 C 5.244120 7.367364 1.381575 6.857869 6.545398 19 C 8.212037 10.349575 6.489084 1.157180 9.059034 20 C 5.617447 7.852262 2.467263 5.384278 6.834029 21 C 6.519686 8.768070 3.729683 4.825832 7.691229 22 C 7.235691 9.480756 4.874561 3.504870 8.297523 23 C 7.158509 9.363072 5.087010 2.591483 8.126866 24 C 6.343750 8.507770 4.253806 3.506637 7.315435 25 C 5.520843 7.713421 2.875408 4.828102 6.628030 26 C 4.036647 4.379922 4.430531 11.347594 4.669410 27 C 4.412759 4.486474 5.193968 11.529016 4.795584 28 C 5.497097 5.065815 6.539954 12.845622 5.645954 29 C 6.187013 5.527421 7.208930 13.926431 6.320136 30 C 5.925668 5.437300 6.684401 13.786364 6.224645 31 C 4.917546 4.882550 5.358349 12.561314 5.447610 32 H 2.097936 2.150607 6.340520 9.595711 1.080922 33 H 3.229944 2.145013 6.156720 12.250633 3.146001 34 H 3.225607 5.004218 1.936113 8.158025 4.360068 35 H 5.091036 6.137948 3.317046 10.938854 6.149104 36 H 6.920489 8.950665 3.344906 7.700854 8.217654 37 H 6.888265 9.090929 4.065643 5.629527 8.084745 38 H 8.062901 10.287525 5.831203 3.485584 9.092158 39 H 6.602350 8.652967 4.894026 3.488954 7.453209 40 H 5.116541 7.203823 2.530369 5.641518 6.201744 41 H 4.204306 4.547549 4.946232 10.732409 4.596310 42 H 7.133394 6.252676 8.281699 14.929382 7.144994 43 H 6.718442 6.108084 7.438955 14.691261 6.991580 44 H 3.263191 3.959250 4.078586 10.952976 4.120610 45 H 2.518838 4.181066 2.755395 9.197138 3.744998 46 H 5.634515 6.954931 3.005723 9.655973 6.660072 47 H 6.637031 7.922931 3.472515 10.548027 7.742515 48 H 6.093251 6.951984 4.187394 11.338412 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481730 17 C 7.235591 4.807748 4.826263 3.916738 4.666108 18 C 6.679408 4.390979 4.277586 3.673322 4.351214 19 C 10.347840 8.952908 8.929078 8.921615 9.276516 20 C 7.381911 5.363304 5.288546 4.937795 5.488805 21 C 8.360722 6.397268 6.525893 6.143977 6.774992 22 C 9.232005 7.472149 7.590717 7.341203 7.891818 23 C 9.231168 7.661790 7.625735 7.539919 7.941505 24 C 8.353595 6.824171 6.600952 6.600313 6.883969 25 C 7.386245 5.631946 5.348998 5.240461 5.573516 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387838 4.717551 3.805883 4.764230 4.654445 29 C 4.697803 5.074806 4.347838 5.118539 5.095034 30 C 4.370282 4.385465 3.844169 4.417123 4.637815 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589621 4.877042 5.918834 34 H 4.372601 2.656766 1.930886 2.491874 3.088196 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159121 5.768802 5.885700 4.952570 5.662796 37 H 8.603316 6.548632 6.813792 6.306288 7.047974 38 H 10.065422 8.330712 8.550139 8.270626 8.869498 39 H 8.601459 7.280854 6.943101 7.076740 7.226827 40 H 6.842828 5.148938 4.636358 4.618218 4.802266 41 H 4.011853 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121650 5.430623 6.168658 6.058334 43 H 5.016722 5.061875 4.689567 5.088411 5.348848 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764737 10.297673 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915706 11.880050 8.763040 29 C 6.575905 8.988720 8.556738 12.921620 9.554520 30 C 5.869212 8.216300 7.963635 12.731316 9.095978 31 C 4.530114 6.858608 6.612028 11.486150 7.766587 32 H 6.769400 7.957514 7.055235 8.848939 7.132068 33 H 5.741949 7.651908 7.229656 11.266975 8.081215 34 H 2.453673 4.203965 3.189468 7.101992 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782028 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789722 6.929755 42 H 7.639267 10.054105 9.632433 13.940127 10.624544 43 H 6.509125 8.770630 8.658553 13.618183 9.865807 44 H 3.392229 5.164230 5.014749 9.866615 6.127694 45 H 2.565420 3.951443 3.545407 8.112939 4.480139 46 H 2.769609 4.794693 4.199919 8.596332 5.102758 47 H 2.685560 4.465641 4.390919 9.442420 5.585123 48 H 3.436812 5.699334 5.407597 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033580 7.932786 6.724825 27 C 8.709875 9.618349 9.377318 8.163370 7.079394 28 C 10.090009 11.000055 10.736938 9.502253 8.441018 29 C 10.843799 11.852827 11.716166 10.536994 9.395254 30 C 10.318878 11.426600 11.451798 10.367490 9.138368 31 C 8.964749 10.095008 10.179225 9.145861 7.886333 32 H 7.897600 8.335314 8.060481 7.304317 6.809265 33 H 9.087472 10.043663 10.099961 9.205130 8.157501 34 H 5.115474 6.004643 5.847294 4.733860 3.548319 35 H 6.797515 8.066117 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272980 9.067205 8.694537 7.427782 6.444699 42 H 11.920675 12.919053 12.754173 11.554665 10.434254 43 H 11.041206 12.201034 12.310002 11.272536 10.010948 44 H 7.082605 8.235386 8.546612 7.776902 6.547515 45 H 5.411782 6.506785 6.803252 6.090272 4.907016 46 H 6.456050 7.444776 7.324456 6.170512 4.939505 47 H 6.779976 7.937464 8.092206 7.129674 5.816563 48 H 7.837408 8.941976 8.944483 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456303 7.219592 7.227887 33 H 3.152502 3.658029 4.063072 4.065658 3.606340 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212132 37 H 8.334641 9.148360 10.513988 11.153662 10.504661 38 H 10.052120 10.639398 12.022773 12.845449 12.372775 39 H 8.157765 8.204710 9.491511 10.619039 10.590734 40 H 5.910530 6.148719 7.488524 8.492636 8.328173 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319627 3.649802 4.730402 5.436791 5.220572 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194920 3.929406 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990301 4.953297 0.000000 35 H 2.825546 7.126417 4.792961 3.492464 0.000000 36 H 7.857271 8.765726 8.580910 5.244062 5.209954 37 H 9.128963 8.358066 9.264621 5.643367 6.806758 38 H 11.025922 9.087136 10.880718 7.026862 8.932870 39 H 9.444499 7.352817 9.477944 5.018004 8.082225 40 H 7.134394 6.450958 7.574959 2.764737 5.631654 41 H 3.363251 5.289460 4.212909 3.180145 4.519881 42 H 3.383837 8.000955 4.830059 6.932881 6.050256 43 H 2.132238 8.015207 4.114576 6.555060 4.560111 44 H 2.794211 5.157317 2.689423 3.641584 2.568126 45 H 4.096458 4.594620 3.789563 2.556007 3.026351 46 H 4.243848 7.403124 6.244655 2.663195 3.059891 47 H 4.431886 8.588539 6.842332 3.894754 2.516294 48 H 3.073291 7.889844 5.746786 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822785 10.110554 7.366436 5.468136 42 H 11.089901 12.235977 13.916816 11.595876 9.511467 43 H 9.717338 11.142987 13.115248 11.548797 9.243335 44 H 6.059921 7.092765 9.040064 8.291417 6.109531 45 H 4.859931 5.513389 7.323179 6.660647 4.598749 46 H 5.802607 6.887154 8.469309 6.397202 4.059790 47 H 5.352929 6.961944 8.866383 7.548840 5.158654 48 H 6.692605 8.111356 9.929700 8.104583 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491022 6.391101 6.054254 4.763602 4.407403 47 H 4.894164 6.874333 5.987933 4.915778 4.826605 48 H 3.557144 5.135883 4.550702 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795431748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2808 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000051 0.000000111 -0.000000158 2 9 0.000000234 0.000000589 0.000000303 3 9 0.000000187 0.000000699 0.000000170 4 8 0.000000014 0.000000094 0.000000001 5 7 0.000000199 0.000000038 0.000000412 6 7 0.000000224 -0.000000239 0.000000435 7 7 0.000000305 -0.000000027 0.000000685 8 7 -0.000000106 -0.000000177 -0.000000144 9 7 -0.000000551 -0.000001259 -0.000000672 10 6 0.000000254 -0.000000255 0.000000582 11 6 0.000000361 0.000000055 0.000000528 12 6 0.000000130 0.000000061 0.000000286 13 6 0.000000095 0.000000261 0.000000091 14 6 0.000000002 0.000000287 -0.000000063 15 6 -0.000000076 0.000000454 -0.000000256 16 6 -0.000000122 0.000000119 -0.000000175 17 6 -0.000000094 -0.000000181 -0.000000247 18 6 -0.000000154 -0.000000263 -0.000000209 19 6 -0.000000107 -0.000001296 -0.000000251 20 6 -0.000000230 -0.000000477 -0.000000344 21 6 -0.000000261 -0.000000608 -0.000000444 22 6 -0.000000466 -0.000000766 -0.000000329 23 6 -0.000000464 -0.000000850 -0.000000545 24 6 -0.000000339 -0.000000742 -0.000000691 25 6 -0.000000355 -0.000000509 -0.000000372 26 6 0.000000144 0.000000442 0.000000167 27 6 0.000000128 0.000000485 0.000000140 28 6 0.000000186 0.000000667 0.000000226 29 6 0.000000268 0.000000843 0.000000302 30 6 0.000000275 0.000000807 0.000000341 31 6 0.000000222 0.000000614 0.000000292 32 1 0.000000252 -0.000000389 0.000000591 33 1 0.000000380 0.000000246 0.000000645 34 1 -0.000000040 -0.000000029 -0.000000077 35 1 0.000000059 0.000000412 0.000000020 36 1 -0.000000186 -0.000000277 -0.000000294 37 1 -0.000000194 -0.000000618 -0.000000281 38 1 -0.000000304 -0.000000993 -0.000000379 39 1 -0.000000341 -0.000000804 -0.000000491 40 1 -0.000000255 -0.000000410 -0.000000361 41 1 0.000000076 0.000000354 0.000000058 42 1 0.000000311 0.000000991 0.000000363 43 1 0.000000331 0.000000936 0.000000421 44 1 0.000000224 0.000000201 0.000000375 45 1 0.000000118 -0.000000057 0.000000240 46 1 -0.000000125 0.000000350 -0.000000328 47 1 -0.000000127 0.000000496 -0.000000362 48 1 -0.000000029 0.000000612 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000093 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 43 DE= -3.23D-11 DEPred=-1.38D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00240 0.00302 0.00372 0.00609 0.00787 Eigenvalues --- 0.00979 0.01048 0.01208 0.01540 0.01650 Eigenvalues --- 0.01816 0.01893 0.02023 0.02110 0.02125 Eigenvalues --- 0.02175 0.02191 0.02212 0.02221 0.02228 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02275 Eigenvalues --- 0.02291 0.02299 0.02321 0.02345 0.02413 Eigenvalues --- 0.02458 0.02500 0.02650 0.03272 0.04390 Eigenvalues --- 0.04647 0.04959 0.05119 0.05387 0.05520 Eigenvalues --- 0.05614 0.05998 0.06654 0.06865 0.06900 Eigenvalues --- 0.07493 0.08442 0.08647 0.09540 0.12685 Eigenvalues --- 0.15063 0.15541 0.15767 0.15934 0.15975 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16009 Eigenvalues --- 0.16017 0.16044 0.16223 0.17372 0.17749 Eigenvalues --- 0.19005 0.19290 0.21225 0.21989 0.22056 Eigenvalues --- 0.22839 0.23062 0.23267 0.23487 0.23815 Eigenvalues --- 0.24119 0.24589 0.24844 0.24987 0.25017 Eigenvalues --- 0.25069 0.25519 0.25794 0.26073 0.26550 Eigenvalues --- 0.27835 0.29373 0.29591 0.30338 0.30653 Eigenvalues --- 0.32922 0.33833 0.33966 0.34518 0.34691 Eigenvalues --- 0.34730 0.34959 0.35028 0.35448 0.35483 Eigenvalues --- 0.35533 0.35569 0.35590 0.35605 0.35634 Eigenvalues --- 0.35862 0.36008 0.36215 0.36271 0.36766 Eigenvalues --- 0.38550 0.40190 0.40729 0.42604 0.42732 Eigenvalues --- 0.43274 0.43538 0.45833 0.46090 0.46569 Eigenvalues --- 0.46972 0.47161 0.47396 0.47819 0.47983 Eigenvalues --- 0.48467 0.49001 0.49811 0.51094 0.52139 Eigenvalues --- 0.52567 0.53239 0.53885 0.55625 0.59889 Eigenvalues --- 0.64398 0.66839 1.29911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.19384685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40320594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 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0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.950209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976130 7.927280 6.670281 2 9 0 -1.999789 10.813974 2.821637 3 9 0 2.358000 9.390886 -0.063526 4 8 0 1.085917 8.421968 4.459206 5 7 0 1.126904 11.192023 5.092791 6 7 0 2.131380 10.913726 5.954357 7 7 0 2.718884 12.602328 4.577011 8 7 0 -0.490003 7.382028 6.489531 9 7 0 3.765235 4.253719 11.995084 10 6 0 3.058239 11.782605 5.605709 11 6 0 1.499043 12.197954 4.282331 12 6 0 -0.103102 10.428075 5.111494 13 6 0 -0.055681 9.191854 4.174608 14 6 0 -1.349048 8.335749 4.370745 15 6 0 -1.361797 7.112858 3.442862 16 6 0 -1.474878 7.878243 5.800911 17 6 0 -2.192337 7.232052 8.032925 18 6 0 -0.872886 7.015633 7.765425 19 6 0 2.983643 4.723197 11.282505 20 6 0 0.122264 6.433583 8.683378 21 6 0 -0.113936 6.374981 10.060934 22 6 0 0.817869 5.813094 10.915502 23 6 0 2.013632 5.304214 10.400050 24 6 0 2.264790 5.365253 9.026977 25 6 0 1.323959 5.926312 8.180222 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173761 9.302393 1.959475 28 6 0 1.274980 9.743797 0.651904 29 6 0 0.308097 10.531840 0.054439 30 6 0 -0.803975 10.887738 0.806868 31 6 0 -0.902307 10.445322 2.112527 32 1 0 4.010734 11.832300 6.114310 33 1 0 0.857128 12.599587 3.511676 34 1 0 0.928660 7.988722 5.319977 35 1 0 -2.207869 8.968098 4.136634 36 1 0 -2.742460 7.007141 8.933767 37 1 0 -1.027024 6.786739 10.475331 38 1 0 0.628507 5.773604 11.981776 39 1 0 3.192703 4.971296 8.629064 40 1 0 1.513628 5.968843 7.114986 41 1 0 1.952173 8.688750 2.391548 42 1 0 0.426752 10.856157 -0.972140 43 1 0 -1.595487 11.502494 0.395456 44 1 0 -0.928345 11.083138 4.832848 45 1 0 -0.246564 10.104543 6.141775 46 1 0 -0.475948 6.499781 3.616255 47 1 0 -2.249440 6.504234 3.627343 48 1 0 -1.371513 7.421332 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909003 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475574 3.882947 5.598865 2.841886 0.000000 6 N 5.959703 5.185600 6.211708 3.088257 1.352301 7 N 7.659702 5.342792 5.654925 4.489529 2.188467 8 N 2.551626 5.245107 7.422209 2.772583 4.368219 9 N 9.343157 12.665883 13.182597 9.019008 10.136198 10 C 7.239506 5.854310 6.192808 4.061823 2.083728 11 C 6.630847 4.036193 5.244417 3.802634 1.344332 12 C 4.115590 2.998297 5.823540 2.421510 1.448062 13 C 4.044323 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994127 5.875226 2.438096 3.848375 15 C 3.699403 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215462 7.167333 2.941680 4.272218 17 C 1.718857 6.326513 9.535128 4.993428 5.945009 18 C 2.540487 6.335482 8.796187 4.092159 5.346435 19 C 8.188873 11.555018 12.284590 7.989974 9.143618 20 C 3.985440 7.619117 9.500131 4.767173 6.045194 21 C 4.700884 8.698766 10.849463 6.083516 7.030365 22 C 6.073393 9.922633 11.649535 6.968633 7.932991 23 C 6.759391 10.193005 11.238589 6.773085 7.976188 24 C 6.291680 9.294161 9.942416 5.621190 7.122068 25 C 4.977405 7.978156 9.001771 4.486750 6.107272 26 C 5.270898 2.370839 3.620097 2.358620 3.018030 27 C 6.426836 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345109 4.034665 4.673410 29 C 7.831937 3.614321 2.348999 4.945557 5.146967 30 C 6.918249 2.344078 3.605030 4.794922 4.710628 31 C 5.604855 1.357648 4.059144 3.681562 3.682015 32 H 8.023375 6.928569 6.845267 4.787932 3.125689 33 H 6.819172 3.438974 5.032936 4.289832 2.133996 34 H 4.132128 4.774888 5.743795 0.976401 3.217460 35 H 2.844801 2.275911 6.218300 3.354302 4.120776 36 H 2.454511 7.238900 10.613586 6.056394 6.873014 37 H 4.424732 8.703099 11.371345 6.582724 7.281324 38 H 6.770798 10.780604 12.695085 7.988249 8.778712 39 H 7.115418 9.737817 9.787269 5.808047 7.447832 40 H 4.918451 7.365612 7.997149 3.640595 5.614307 41 H 6.570811 4.507722 2.585552 2.257605 3.774143 42 H 8.863663 4.503623 2.588884 5.988262 6.114442 43 H 7.352670 2.554187 4.505509 5.761391 5.438084 44 H 4.186768 2.294648 6.135003 3.358376 2.074482 45 H 3.531335 3.821048 6.767483 2.727198 2.041910 46 H 4.197111 4.643896 5.470881 2.616255 5.173628 47 H 3.436948 4.391508 6.571437 3.936281 5.960085 48 H 4.593339 3.476458 4.882473 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430683 6.419208 0.000000 9 N 9.138685 11.217038 7.629187 0.000000 10 C 1.317411 1.358429 5.721559 9.899903 0.000000 11 C 2.201082 1.318472 5.658725 11.301905 2.086848 12 C 2.437044 3.602312 3.365573 10.023498 3.474633 13 C 3.303875 4.414915 2.970349 10.007218 4.296107 14 C 4.611634 5.898671 2.477255 10.047358 5.729758 15 C 5.740775 6.933436 3.180356 10.373121 6.783890 16 C 4.716228 6.434482 1.300156 8.886155 5.985925 17 C 6.047289 8.056259 2.302716 7.749958 7.359855 18 C 5.244111 7.367357 1.381575 6.857868 6.545390 19 C 8.212074 10.349612 6.489083 1.157180 9.059074 20 C 5.617454 7.852268 2.467263 5.384277 6.834035 21 C 6.519634 8.768018 3.729678 4.825832 7.691172 22 C 7.235656 9.480719 4.874557 3.504871 8.297483 23 C 7.158539 9.363100 5.087009 2.591484 8.126897 24 C 6.343843 8.507858 4.253810 3.506637 7.315534 25 C 5.520933 7.713504 2.875414 4.828102 6.628122 26 C 4.036654 4.379927 4.430533 11.347602 4.669419 27 C 4.412767 4.486476 5.193969 11.529019 4.795595 28 C 5.497105 5.065819 6.539954 12.845624 5.645966 29 C 6.187021 5.527429 7.208931 13.926436 6.320149 30 C 5.925675 5.437309 6.684402 13.786372 6.224657 31 C 4.917552 4.882559 5.358351 12.561323 5.447620 32 H 2.097935 2.150607 6.340532 9.595762 1.080922 33 H 3.229944 2.145013 6.156729 12.250666 3.146001 34 H 3.225619 5.004224 1.936114 8.158031 4.360079 35 H 5.091039 6.137953 3.317048 10.938857 6.149108 36 H 6.920448 8.950627 3.344906 7.700850 8.217611 37 H 6.888160 9.090825 4.065633 5.629528 8.084632 38 H 8.062832 10.287454 5.831197 3.485584 9.092080 39 H 6.602495 8.653109 4.894033 3.488954 7.453368 40 H 5.116693 7.203964 2.530380 5.641519 6.201901 41 H 4.204312 4.547548 4.946232 10.732409 4.596319 42 H 7.133402 6.252684 8.281699 14.929386 7.145007 43 H 6.718449 6.108095 7.438956 14.691271 6.991591 44 H 3.263189 3.959251 4.078598 10.953004 4.120609 45 H 2.518833 4.181064 2.755411 9.197168 3.744994 46 H 5.634518 6.954932 3.005706 9.655941 6.660077 47 H 6.637033 7.922933 3.472501 10.547997 7.742518 48 H 6.093253 6.951986 4.187382 11.338387 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799590 2.545372 1.563388 0.000000 15 C 5.894685 3.919096 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526767 1.506824 2.481732 17 C 7.235566 4.807726 4.826255 3.916739 4.666121 18 C 6.679403 4.390976 4.277583 3.673320 4.351210 19 C 10.347872 8.952933 8.929086 8.921612 9.276493 20 C 7.381918 5.363312 5.288547 4.937793 5.488794 21 C 8.360680 6.397238 6.525872 6.143970 6.774990 22 C 9.231977 7.472131 7.590702 7.341196 7.891810 23 C 9.231193 7.661810 7.625741 7.539916 7.941484 24 C 8.353671 6.824227 6.600980 6.600316 6.883937 25 C 7.386318 5.632003 5.349029 5.240464 5.573487 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726357 3.582284 2.535855 3.621214 3.663817 28 C 4.387834 4.717551 3.805883 4.764232 4.654448 29 C 4.697803 5.074806 4.347837 5.118539 5.095037 30 C 4.370286 4.385466 3.844169 4.417122 4.637817 31 C 3.680523 3.103680 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222081 6.632733 7.633732 33 H 1.080404 2.863027 3.589616 4.877041 5.918831 34 H 4.372605 2.656772 1.930886 2.491871 3.088186 35 H 4.918780 2.740790 2.164122 1.091901 2.153851 36 H 8.159089 5.768776 5.885690 4.952571 5.662812 37 H 8.603227 6.548565 6.813750 6.306275 7.047982 38 H 10.065364 8.330674 8.550112 8.270617 8.869496 39 H 8.601579 7.280939 6.943147 7.076746 7.226787 40 H 6.842951 5.149034 4.636416 4.618227 4.802222 41 H 4.011845 3.827207 2.732013 3.865216 3.817211 42 H 5.528082 6.121650 5.430623 6.168658 6.058337 43 H 5.016729 5.061877 4.689568 5.088411 5.348850 44 H 2.727287 1.089852 2.184440 2.817566 4.228837 45 H 3.299552 1.089373 2.176967 2.735078 4.180677 46 H 6.067406 4.219745 2.781302 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172050 1.091955 48 H 5.883348 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606428 5.700696 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718025 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197116 4.266403 1.434304 2.792796 24 C 5.541457 4.933464 3.763015 2.452834 2.418638 25 C 4.159885 3.753798 2.486927 3.718359 1.398057 26 C 3.869731 6.254621 5.764734 10.297679 6.772067 27 C 4.878536 7.245945 6.567121 10.543414 7.385566 28 C 6.128155 8.532914 7.915704 11.880051 8.763039 29 C 6.575904 8.988716 8.556735 12.921623 9.554519 30 C 5.869210 8.216294 7.963633 12.731323 9.095978 31 C 4.530111 6.858601 6.612026 11.486158 7.766588 32 H 6.769396 7.957478 7.055224 8.848983 7.132072 33 H 5.741946 7.651887 7.229652 11.267004 8.081221 34 H 2.453670 4.203958 3.189464 7.101997 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821013 2.742555 2.723921 4.582050 2.157933 38 H 6.859798 5.067312 4.644829 2.671891 3.401659 39 H 6.183454 5.870695 4.631868 2.673201 3.401298 40 H 3.782033 4.021503 2.685942 4.591382 2.147494 41 H 4.901567 7.150110 6.297525 9.789722 6.929753 42 H 7.639266 10.054102 9.632430 13.940129 10.624543 43 H 6.509122 8.770623 8.658551 13.618191 9.865808 44 H 3.392226 5.164207 5.014746 9.866640 6.127702 45 H 2.565416 3.951416 3.545403 8.112966 4.480148 46 H 2.769610 4.794704 4.199913 8.596301 5.102742 47 H 2.685562 4.465662 4.390917 9.442392 5.585112 48 H 3.436812 5.699345 5.407593 10.257396 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384538 0.000000 26 C 8.036386 9.076666 9.033584 7.932811 6.724852 27 C 8.709853 9.618331 9.377319 8.163393 7.079419 28 C 10.089988 11.000037 10.736938 9.502274 8.441040 29 C 10.843779 11.852811 11.716167 10.537016 9.395276 30 C 10.318860 11.426586 11.451802 10.367514 9.138391 31 C 8.964730 10.094995 10.179230 9.145886 7.886358 32 H 7.897536 8.335267 8.060514 7.304426 6.809364 33 H 9.087435 10.043639 10.099983 9.205196 8.157564 34 H 5.115452 6.004626 5.847298 4.733887 3.548352 35 H 6.797511 8.066114 8.394969 7.543251 6.170647 36 H 2.929039 4.246052 5.260262 5.270392 4.274551 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272957 9.067185 8.694536 7.427804 6.444723 42 H 11.920655 12.919036 12.754174 11.554685 10.434274 43 H 11.041188 12.201021 12.310008 11.272560 10.010971 44 H 7.082577 8.235370 8.546633 7.776956 6.547568 45 H 5.411749 6.506767 6.803275 6.090333 4.907079 46 H 6.456045 7.444763 7.324429 6.170470 4.939466 47 H 6.779984 7.937463 8.092181 7.129629 5.816518 48 H 7.837403 8.941966 8.944463 7.836945 6.554072 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640690 5.631296 6.456321 7.219609 7.227902 33 H 3.152494 3.658014 4.063057 4.065648 3.606338 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091854 36 H 7.308856 8.321401 9.603039 10.028552 9.212124 37 H 8.334601 9.148321 10.513949 11.153624 10.504624 38 H 10.052094 10.639369 12.022743 12.845421 12.372750 39 H 8.157807 8.204751 9.491549 10.619077 10.590773 40 H 5.910580 6.148769 7.488569 8.492678 8.328215 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966478 4.032637 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009144 4.725440 5.636447 5.960557 5.409210 48 H 2.672754 3.194920 3.929408 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990314 4.953296 0.000000 35 H 2.825543 7.126422 4.792963 3.492462 0.000000 36 H 7.857262 8.765678 8.580884 5.244054 5.209955 37 H 9.128926 8.357942 9.264542 5.643327 6.806747 38 H 11.025898 9.087046 10.880667 7.026835 8.932865 39 H 9.444540 7.352995 9.478048 5.018049 8.082236 40 H 7.134439 6.451126 7.575065 2.764808 5.631665 41 H 3.363251 5.289474 4.212892 3.180144 4.519880 42 H 3.383837 8.000972 4.830049 6.932880 6.050253 43 H 2.132238 8.015221 4.114578 6.555059 4.560108 44 H 2.794214 5.157314 2.689429 3.641589 2.568130 45 H 4.096459 4.594614 3.789565 2.556013 3.026355 46 H 4.243852 7.403131 6.244651 2.663182 3.059891 47 H 4.431886 8.588543 6.842330 3.894745 2.516293 48 H 3.073292 7.889851 5.746782 3.763156 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.709075 2.456950 0.000000 39 H 6.282011 4.950821 4.296450 0.000000 40 H 4.743449 4.291361 4.950475 2.471199 0.000000 41 H 8.226057 8.822744 10.110522 7.366477 5.468189 42 H 11.089897 12.235940 13.916788 11.595913 9.511506 43 H 9.717330 11.142952 13.115225 11.548836 9.243374 44 H 6.059893 7.092701 9.040029 8.291497 6.109616 45 H 4.859899 5.513316 7.323141 6.660735 4.598851 46 H 5.802622 6.887159 8.469303 6.397149 4.059732 47 H 5.352955 6.961973 8.866395 7.548778 5.158583 48 H 6.692620 8.111359 9.929695 8.104546 5.718474 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965374 4.506815 0.000000 45 H 4.571993 7.185128 6.065809 1.770809 0.000000 46 H 3.491026 6.391107 6.054259 4.763604 4.407401 47 H 4.894165 6.874335 5.987933 4.915781 4.826605 48 H 3.557142 5.135885 4.550705 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792162549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3494 3345. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 0.000000144 -0.000000092 2 9 0.000000360 0.000000579 0.000000258 3 9 0.000000398 0.000000614 -0.000000004 4 8 0.000000207 -0.000000157 0.000000091 5 7 0.000000125 0.000000308 0.000000165 6 7 0.000000278 0.000000077 0.000000943 7 7 0.000000307 0.000000292 0.000000938 8 7 -0.000000429 0.000000148 -0.000000391 9 7 -0.000000582 -0.000001207 -0.000000726 10 6 0.000000385 -0.000000795 0.000000097 11 6 0.000000149 -0.000000333 0.000000678 12 6 0.000000192 -0.000000363 0.000000102 13 6 -0.000000312 0.000000628 0.000000007 14 6 0.000000176 0.000000321 0.000000038 15 6 -0.000000170 0.000000557 -0.000000162 16 6 0.000000455 -0.000000152 -0.000000043 17 6 -0.000000188 -0.000000171 -0.000000417 18 6 -0.000000091 -0.000000341 -0.000000049 19 6 -0.000000315 -0.000001208 -0.000000391 20 6 -0.000000200 -0.000000460 -0.000000416 21 6 -0.000000212 -0.000000736 -0.000000406 22 6 -0.000000241 -0.000000934 -0.000000558 23 6 -0.000000413 -0.000000860 -0.000000493 24 6 -0.000000450 -0.000000623 -0.000000379 25 6 -0.000000220 -0.000000505 -0.000000322 26 6 0.000000097 0.000000438 0.000000219 27 6 0.000000346 0.000000388 0.000000053 28 6 -0.000000233 0.000000762 0.000000607 29 6 0.000000412 0.000000858 0.000000084 30 6 0.000000371 0.000000781 0.000000366 31 6 0.000000074 0.000000689 0.000000410 32 1 0.000000282 -0.000000353 0.000000567 33 1 0.000000401 0.000000345 0.000000619 34 1 0.000000027 -0.000000066 -0.000000048 35 1 -0.000000016 0.000000490 0.000000025 36 1 -0.000000201 -0.000000279 -0.000000288 37 1 -0.000000277 -0.000000694 -0.000000233 38 1 -0.000000372 -0.000001047 -0.000000406 39 1 -0.000000330 -0.000000706 -0.000000504 40 1 -0.000000195 -0.000000335 -0.000000376 41 1 0.000000034 0.000000384 0.000000002 42 1 0.000000270 0.000000986 0.000000408 43 1 0.000000303 0.000000950 0.000000428 44 1 0.000000185 0.000000257 0.000000264 45 1 0.000000119 -0.000000019 0.000000282 46 1 -0.000000110 0.000000347 -0.000000330 47 1 -0.000000133 0.000000448 -0.000000370 48 1 -0.000000015 0.000000553 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000083 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= 2.68D-11 DEPred=-5.95D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00258 0.00309 0.00356 0.00385 0.00790 Eigenvalues --- 0.00984 0.01011 0.01202 0.01527 0.01652 Eigenvalues --- 0.01816 0.01892 0.02020 0.02111 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02221 0.02230 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02274 Eigenvalues --- 0.02291 0.02299 0.02319 0.02350 0.02416 Eigenvalues --- 0.02451 0.02498 0.02675 0.03272 0.04366 Eigenvalues --- 0.04661 0.04995 0.05117 0.05394 0.05517 Eigenvalues --- 0.05612 0.05998 0.06658 0.06868 0.07327 Eigenvalues --- 0.07431 0.08443 0.08664 0.09544 0.12691 Eigenvalues --- 0.15016 0.15509 0.15790 0.15956 0.15974 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16018 0.16042 0.16233 0.17389 0.17835 Eigenvalues --- 0.19003 0.19324 0.21088 0.22007 0.22030 Eigenvalues --- 0.22646 0.23035 0.23323 0.23484 0.23827 Eigenvalues --- 0.24146 0.24585 0.24851 0.24988 0.25022 Eigenvalues --- 0.25076 0.25588 0.25817 0.26109 0.26689 Eigenvalues --- 0.27978 0.29418 0.29598 0.30343 0.30753 Eigenvalues --- 0.32930 0.33783 0.34048 0.34520 0.34693 Eigenvalues --- 0.34732 0.34963 0.35027 0.35446 0.35483 Eigenvalues --- 0.35533 0.35568 0.35584 0.35604 0.35641 Eigenvalues --- 0.35871 0.36016 0.36239 0.36266 0.36689 Eigenvalues --- 0.38643 0.40178 0.40643 0.42643 0.42672 Eigenvalues --- 0.43317 0.43529 0.45762 0.46093 0.46571 Eigenvalues --- 0.46963 0.47158 0.47401 0.47843 0.47953 Eigenvalues --- 0.48472 0.48946 0.49733 0.51062 0.52109 Eigenvalues --- 0.52582 0.53235 0.53890 0.55688 0.59847 Eigenvalues --- 0.64554 0.66825 1.29840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.14018413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67883 0.32117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 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-0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.023339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927273 6.670279 2 9 0 -1.999785 10.813980 2.821641 3 9 0 2.357996 9.390880 -0.063529 4 8 0 1.085915 8.421962 4.459204 5 7 0 1.126909 11.192020 5.092790 6 7 0 2.131389 10.913717 5.954350 7 7 0 2.718890 12.602321 4.577003 8 7 0 -0.490004 7.382031 6.489533 9 7 0 3.765240 4.253733 11.995088 10 6 0 3.058249 11.782591 5.605696 11 6 0 1.499045 12.197951 4.282331 12 6 0 -0.103098 10.428073 5.111495 13 6 0 -0.055681 9.191853 4.174609 14 6 0 -1.349050 8.335752 4.370747 15 6 0 -1.361805 7.112861 3.442863 16 6 0 -1.474880 7.878244 5.800912 17 6 0 -2.192342 7.232045 8.032923 18 6 0 -0.872888 7.015632 7.765425 19 6 0 2.983646 4.723207 11.282508 20 6 0 0.122262 6.433584 8.683379 21 6 0 -0.113949 6.374960 10.060933 22 6 0 0.817857 5.813075 10.915501 23 6 0 2.013633 5.304221 10.400052 24 6 0 2.264802 5.365283 9.026982 25 6 0 1.323970 5.926338 8.180227 26 6 0 0.064277 9.651574 2.725019 27 6 0 1.173759 9.302389 1.959474 28 6 0 1.274977 9.743794 0.651904 29 6 0 0.308097 10.531841 0.054440 30 6 0 -0.803973 10.887742 0.806871 31 6 0 -0.902305 10.445326 2.112530 32 1 0 4.010749 11.832282 6.114290 33 1 0 0.857128 12.599590 3.511681 34 1 0 0.928659 7.988720 5.319977 35 1 0 -2.207870 8.968104 4.136638 36 1 0 -2.742465 7.007130 8.933763 37 1 0 -1.027047 6.786697 10.475328 38 1 0 0.628486 5.773568 11.981773 39 1 0 3.192724 4.971345 8.629073 40 1 0 1.513647 5.968885 7.114994 41 1 0 1.952170 8.688743 2.391545 42 1 0 0.426751 10.856158 -0.972139 43 1 0 -1.595483 11.502501 0.395461 44 1 0 -0.928341 11.083137 4.832849 45 1 0 -0.246560 10.104542 6.141777 46 1 0 -0.475957 6.499782 3.616254 47 1 0 -2.249449 6.504239 3.627345 48 1 0 -1.371522 7.421336 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909007 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475582 3.882943 5.598866 2.841889 0.000000 6 N 5.959714 5.185597 6.211702 3.088255 1.352301 7 N 7.659711 5.342785 5.654921 4.489530 2.188467 8 N 2.551626 5.245106 7.422209 2.772583 4.368216 9 N 9.343158 12.665878 13.182596 9.019005 10.136189 10 C 7.239516 5.854304 6.192798 4.061819 2.083728 11 C 6.630853 4.036186 5.244420 3.802637 1.344331 12 C 4.115597 2.998295 5.823540 2.421511 1.448062 13 C 4.044326 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699397 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535128 4.993430 5.945015 18 C 2.540487 6.335483 8.796188 4.092160 5.346436 19 C 8.188874 11.555015 12.284590 7.989972 9.143611 20 C 3.985441 7.619116 9.500132 4.767173 6.045193 21 C 4.700884 8.698772 10.849470 6.083523 7.030379 22 C 6.073393 9.922637 11.649541 6.968638 7.933002 23 C 6.759392 10.193002 11.238589 6.773083 7.976182 24 C 6.291681 9.294152 9.942409 5.621180 7.122046 25 C 4.977406 7.978147 9.001764 4.486738 6.107250 26 C 5.270901 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146966 30 C 6.918252 2.344078 3.605030 4.794922 4.710625 31 C 5.604858 1.357647 4.059144 3.681562 3.682012 32 H 8.023387 6.928563 6.845252 4.787927 3.125689 33 H 6.819177 3.438969 5.032946 4.289839 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217460 35 H 2.844801 2.275912 6.218301 3.354302 4.120774 36 H 2.454511 7.238903 10.613587 6.056395 6.873022 37 H 4.424732 8.703112 11.371358 6.582738 7.281353 38 H 6.770797 10.780611 12.695095 7.988258 8.778731 39 H 7.115419 9.737803 9.787256 5.808030 7.447797 40 H 4.918453 7.365598 7.997134 3.640572 5.614269 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863664 4.503623 2.588884 5.988263 6.114441 43 H 7.352673 2.554187 4.505509 5.761391 5.438080 44 H 4.186775 2.294645 6.135002 3.358376 2.074482 45 H 3.531343 3.821047 6.767484 2.727199 2.041910 46 H 4.197104 4.643896 5.470881 2.616254 5.173629 47 H 3.436938 4.391510 6.571437 3.936281 5.960085 48 H 4.593334 3.476460 4.882474 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419205 0.000000 9 N 9.138674 11.217029 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899893 0.000000 11 C 2.201082 1.318472 5.658722 11.301896 2.086848 12 C 2.437045 3.602312 3.365569 10.023490 3.474633 13 C 3.303873 4.414913 2.970347 10.007215 4.296103 14 C 4.611633 5.898668 2.477256 10.047358 5.729755 15 C 5.740773 6.933434 3.180359 10.373126 6.783886 16 C 4.716229 6.434482 1.300156 8.886155 5.985925 17 C 6.047299 8.056267 2.302716 7.749959 7.359865 18 C 5.244115 7.367360 1.381575 6.857868 6.545394 19 C 8.212066 10.349605 6.489083 1.157180 9.059066 20 C 5.617454 7.852268 2.467263 5.384278 6.834036 21 C 6.519654 8.768037 3.729679 4.825833 7.691194 22 C 7.235671 9.480734 4.874558 3.504871 8.297500 23 C 7.158532 9.363095 5.087009 2.591484 8.126891 24 C 6.343815 8.507833 4.253808 3.506637 7.315505 25 C 5.520906 7.713480 2.875412 4.828102 6.628095 26 C 4.036649 4.379923 4.430533 11.347598 4.669412 27 C 4.412762 4.486473 5.193969 11.529017 4.795586 28 C 5.497099 5.065814 6.539954 12.845622 5.645956 29 C 6.187015 5.527421 7.208931 13.926433 6.320139 30 C 5.925670 5.437301 6.684402 13.786369 6.224647 31 C 4.917548 4.882552 5.358351 12.561320 5.447612 32 H 2.097936 2.150607 6.340529 9.595752 1.080922 33 H 3.229944 2.145012 6.156727 12.250658 3.146001 34 H 3.225616 5.004223 1.936114 8.158028 4.360075 35 H 5.091037 6.137949 3.317047 10.938856 6.149105 36 H 6.920461 8.950638 3.344905 7.700852 8.217625 37 H 6.888197 9.090861 4.065636 5.629528 8.084672 38 H 8.062858 10.287480 5.831198 3.485584 9.092110 39 H 6.602451 8.653067 4.894030 3.488954 7.453319 40 H 5.116646 7.203921 2.530376 5.641519 6.201851 41 H 4.204308 4.547546 4.946232 10.732407 4.596311 42 H 7.133397 6.252676 8.281699 14.929383 7.144996 43 H 6.718444 6.108086 7.438956 14.691267 6.991582 44 H 3.263191 3.959251 4.078594 10.952996 4.120610 45 H 2.518836 4.181065 2.755406 9.197160 3.744996 46 H 5.634516 6.954931 3.005710 9.655948 6.660073 47 H 6.637032 7.922931 3.472504 10.548004 7.742515 48 H 6.093252 6.951984 4.187385 11.338392 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526767 1.506824 2.481731 17 C 7.235572 4.807731 4.826257 3.916739 4.666116 18 C 6.679405 4.390977 4.277584 3.673321 4.351211 19 C 10.347865 8.952926 8.929084 8.921613 9.276498 20 C 7.381916 5.363309 5.288547 4.937793 5.488796 21 C 8.360695 6.397248 6.525879 6.143972 6.774990 22 C 9.231988 7.472138 7.590707 7.341198 7.891811 23 C 9.231188 7.661804 7.625739 7.539916 7.941489 24 C 8.353649 6.824210 6.600971 6.600314 6.883945 25 C 7.386296 5.631985 5.349019 5.240462 5.573494 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726359 3.582284 2.535855 3.621214 3.663817 28 C 4.387835 4.717551 3.805883 4.764231 4.654448 29 C 4.697802 5.074806 4.347838 5.118540 5.095038 30 C 4.370282 4.385465 3.844169 4.417123 4.637818 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222077 6.632730 7.633727 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372605 2.656771 1.930887 2.491872 3.088189 35 H 4.918776 2.740788 2.164122 1.091901 2.153851 36 H 8.159096 5.768782 5.885692 4.952571 5.662807 37 H 8.603256 6.548588 6.813764 6.306280 7.047979 38 H 10.065385 8.330687 8.550121 8.270619 8.869495 39 H 8.601543 7.280912 6.943132 7.076743 7.226797 40 H 6.842913 5.149002 4.636397 4.618223 4.802234 41 H 4.011849 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121650 5.430623 6.168659 6.058337 43 H 5.016723 5.061876 4.689567 5.088411 5.348851 44 H 2.727285 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869732 6.254622 5.764735 10.297676 6.772067 27 C 4.878536 7.245946 6.567122 10.543413 7.385566 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575904 8.988717 8.556737 12.921621 9.554519 30 C 5.869211 8.216296 7.963633 12.731320 9.095978 31 C 4.530112 6.858602 6.612027 11.486155 7.766587 32 H 6.769397 7.957491 7.055230 8.848975 7.132074 33 H 5.741946 7.651891 7.229653 11.266998 8.081220 34 H 2.453671 4.203960 3.189466 7.101994 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297527 9.789721 6.929754 42 H 7.639266 10.054103 9.632431 13.940128 10.624543 43 H 6.509123 8.770625 8.658551 13.618188 9.865808 44 H 3.392226 5.164212 5.014746 9.866633 6.127699 45 H 2.565416 3.951423 3.545404 8.112959 4.480146 46 H 2.769609 4.794700 4.199914 8.596308 5.102745 47 H 2.685561 4.465656 4.390917 9.442398 5.585113 48 H 3.436812 5.699342 5.407594 10.257402 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076671 9.033582 7.932802 6.724842 27 C 8.709860 9.618336 9.377318 8.163385 7.079410 28 C 10.089994 11.000042 10.736937 9.502266 8.441032 29 C 10.843785 11.852816 11.716166 10.537008 9.395268 30 C 10.318866 11.426590 11.451800 10.367505 9.138383 31 C 8.964736 10.094999 10.179228 9.145877 7.886349 32 H 7.897561 8.335288 8.060509 7.304395 6.809335 33 H 9.087448 10.043648 10.099979 9.205178 8.157546 34 H 5.115458 6.004631 5.847296 4.733877 3.548340 35 H 6.797512 8.066115 8.394968 7.543248 6.170644 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272965 9.067191 8.694536 7.427796 6.444715 42 H 11.920661 12.919041 12.754173 11.554677 10.434267 43 H 11.041194 12.201025 12.310006 11.272551 10.010963 44 H 7.082587 8.235376 8.546627 7.776939 6.547551 45 H 5.411760 6.506774 6.803269 6.090314 4.907059 46 H 6.456045 7.444765 7.324435 6.170480 4.939476 47 H 6.779980 7.937461 8.092186 7.129640 5.816530 48 H 7.837404 8.941968 8.944467 7.836951 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631285 6.456307 7.219596 7.227890 33 H 3.152499 3.658023 4.063065 4.065653 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043779 4.091856 36 H 7.308857 8.321402 9.603040 10.028554 9.212126 37 H 8.334615 9.148334 10.513962 11.153637 10.504636 38 H 10.052102 10.639378 12.022752 12.845430 12.372758 39 H 8.157792 8.204737 9.491536 10.619064 10.590759 40 H 5.910563 6.148752 7.488553 8.492664 8.328201 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319630 3.649806 4.730408 5.436797 5.220577 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194921 3.929409 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990308 4.953299 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857265 8.765695 8.580889 5.244056 5.209954 37 H 9.128939 8.357987 9.264567 5.643340 6.806752 38 H 11.025906 9.087082 10.880685 7.026843 8.932867 39 H 9.444526 7.352941 9.478018 5.018033 8.082232 40 H 7.134423 6.451073 7.575033 2.764784 5.631661 41 H 3.363251 5.289463 4.212902 3.180144 4.519881 42 H 3.383837 8.000958 4.830054 6.932881 6.050255 43 H 2.132238 8.015210 4.114575 6.555060 4.560109 44 H 2.794211 5.157316 2.689425 3.641588 2.568126 45 H 4.096458 4.594618 3.789564 2.556012 3.026353 46 H 4.243852 7.403125 6.244654 2.663185 3.059891 47 H 4.431887 8.588539 6.842331 3.894747 2.516294 48 H 3.073294 7.889845 5.746786 3.763160 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709071 2.456948 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822758 10.110532 7.366463 5.468171 42 H 11.089898 12.235953 13.916797 11.595900 9.511493 43 H 9.717332 11.142964 13.115233 11.548822 9.243360 44 H 6.059900 7.092722 9.040041 8.291471 6.109588 45 H 4.859906 5.513340 7.323154 6.660708 4.598819 46 H 5.802617 6.887156 8.469302 6.397163 4.059748 47 H 5.352947 6.961962 8.866389 7.548794 5.158604 48 H 6.692616 8.111358 9.929695 8.104555 5.718484 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491026 6.391107 6.054258 4.763602 4.407401 47 H 4.894166 6.874336 5.987935 4.915778 4.826605 48 H 3.557143 5.135887 4.550706 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794592295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000124 0.000000098 -0.000000156 2 9 0.000000194 0.000000620 0.000000337 3 9 0.000000130 0.000000698 0.000000211 4 8 0.000000006 0.000000106 -0.000000007 5 7 0.000000266 -0.000000108 0.000000598 6 7 0.000000094 -0.000000225 0.000000276 7 7 0.000000455 -0.000000015 0.000000740 8 7 -0.000000159 -0.000000078 -0.000000191 9 7 -0.000000429 -0.000001320 -0.000000552 10 6 0.000000245 -0.000000205 0.000000520 11 6 0.000000292 0.000000038 0.000000552 12 6 0.000000192 0.000000198 0.000000312 13 6 0.000000087 0.000000159 0.000000117 14 6 -0.000000019 0.000000313 -0.000000097 15 6 -0.000000079 0.000000425 -0.000000273 16 6 0.000000043 0.000000065 -0.000000077 17 6 -0.000000080 -0.000000219 -0.000000243 18 6 -0.000000205 -0.000000229 -0.000000288 19 6 -0.000000527 -0.000001051 -0.000000637 20 6 -0.000000233 -0.000000473 -0.000000403 21 6 -0.000000243 -0.000000712 -0.000000261 22 6 -0.000000308 -0.000000902 -0.000000411 23 6 -0.000000322 -0.000000915 -0.000000488 24 6 -0.000000314 -0.000000716 -0.000000375 25 6 -0.000000243 -0.000000495 -0.000000372 26 6 0.000000120 0.000000451 0.000000191 27 6 0.000000103 0.000000469 0.000000193 28 6 0.000000285 0.000000665 0.000000080 29 6 0.000000226 0.000000844 0.000000349 30 6 0.000000255 0.000000817 0.000000382 31 6 0.000000289 0.000000618 0.000000165 32 1 0.000000260 -0.000000407 0.000000589 33 1 0.000000347 0.000000276 0.000000609 34 1 -0.000000044 -0.000000016 -0.000000080 35 1 0.000000063 0.000000411 0.000000034 36 1 -0.000000214 -0.000000279 -0.000000295 37 1 -0.000000245 -0.000000667 -0.000000295 38 1 -0.000000350 -0.000001030 -0.000000441 39 1 -0.000000369 -0.000000714 -0.000000498 40 1 -0.000000239 -0.000000355 -0.000000368 41 1 0.000000085 0.000000330 0.000000062 42 1 0.000000318 0.000000987 0.000000357 43 1 0.000000354 0.000000933 0.000000427 44 1 0.000000218 0.000000193 0.000000384 45 1 0.000000116 -0.000000067 0.000000201 46 1 -0.000000135 0.000000360 -0.000000325 47 1 -0.000000128 0.000000503 -0.000000359 48 1 -0.000000037 0.000000620 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000022 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 45 DE= -8.19D-12 DEPred=-2.02D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00303 0.00367 0.00376 0.00788 Eigenvalues --- 0.00979 0.01031 0.01220 0.01523 0.01650 Eigenvalues --- 0.01815 0.01892 0.02018 0.02110 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02220 0.02229 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02274 Eigenvalues --- 0.02292 0.02299 0.02317 0.02346 0.02416 Eigenvalues --- 0.02454 0.02498 0.02661 0.03273 0.04396 Eigenvalues --- 0.04662 0.04918 0.05116 0.05388 0.05518 Eigenvalues --- 0.05614 0.05998 0.06661 0.06878 0.07187 Eigenvalues --- 0.07427 0.08447 0.08648 0.09536 0.12687 Eigenvalues --- 0.15003 0.15564 0.15798 0.15952 0.15974 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16018 0.16042 0.16238 0.17388 0.17752 Eigenvalues --- 0.19017 0.19326 0.21157 0.22004 0.22110 Eigenvalues --- 0.22764 0.23051 0.23268 0.23479 0.23825 Eigenvalues --- 0.24147 0.24592 0.24848 0.24988 0.25021 Eigenvalues --- 0.25085 0.25647 0.25860 0.26130 0.26736 Eigenvalues --- 0.27926 0.29453 0.29589 0.30354 0.30631 Eigenvalues --- 0.32946 0.33808 0.33997 0.34520 0.34689 Eigenvalues --- 0.34733 0.34962 0.35032 0.35461 0.35489 Eigenvalues --- 0.35533 0.35568 0.35582 0.35605 0.35640 Eigenvalues --- 0.35881 0.36026 0.36243 0.36273 0.36745 Eigenvalues --- 0.38596 0.40208 0.40673 0.42653 0.42698 Eigenvalues --- 0.43315 0.43591 0.45905 0.46094 0.46536 Eigenvalues --- 0.46973 0.47216 0.47443 0.47827 0.47983 Eigenvalues --- 0.48495 0.49046 0.49751 0.51091 0.52055 Eigenvalues --- 0.52603 0.53251 0.53891 0.55676 0.59890 Eigenvalues --- 0.64714 0.66833 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.13233848D-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= 2.53676835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00000 -0.00000 -0.85721 D7 -2.95497 0.00000 0.00000 -0.00000 -0.00000 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 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=-1.387284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927266 6.670277 2 9 0 -1.999783 10.813985 2.821643 3 9 0 2.357991 9.390875 -0.063531 4 8 0 1.085913 8.421959 4.459202 5 7 0 1.126913 11.192015 5.092791 6 7 0 2.131394 10.913708 5.954350 7 7 0 2.718898 12.602312 4.577005 8 7 0 -0.490005 7.382033 6.489533 9 7 0 3.765244 4.253747 11.995091 10 6 0 3.058256 11.782581 5.605696 11 6 0 1.499053 12.197946 4.282332 12 6 0 -0.103096 10.428071 5.111495 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349053 8.335754 4.370747 15 6 0 -1.361812 7.112864 3.442862 16 6 0 -1.474881 7.878243 5.800912 17 6 0 -2.192345 7.232037 8.032920 18 6 0 -0.872890 7.015630 7.765424 19 6 0 2.983649 4.723218 11.282510 20 6 0 0.122262 6.433585 8.683379 21 6 0 -0.113955 6.374948 10.060931 22 6 0 0.817852 5.813067 10.915500 23 6 0 2.013635 5.304228 10.400054 24 6 0 2.264810 5.365302 9.026986 25 6 0 1.323977 5.926354 8.180229 26 6 0 0.064276 9.651574 2.725018 27 6 0 1.173756 9.302386 1.959473 28 6 0 1.274974 9.743792 0.651902 29 6 0 0.308095 10.531842 0.054440 30 6 0 -0.803973 10.887745 0.806872 31 6 0 -0.902305 10.445328 2.112531 32 1 0 4.010755 11.832268 6.114291 33 1 0 0.857136 12.599587 3.511683 34 1 0 0.928658 7.988718 5.319976 35 1 0 -2.207872 8.968108 4.136641 36 1 0 -2.742469 7.007120 8.933759 37 1 0 -1.027060 6.786674 10.475325 38 1 0 0.628476 5.773551 11.981770 39 1 0 3.192738 4.971376 8.629078 40 1 0 1.513659 5.968910 7.114997 41 1 0 1.952166 8.688738 2.391542 42 1 0 0.426750 10.856159 -0.972139 43 1 0 -1.595482 11.502506 0.395463 44 1 0 -0.928336 11.083139 4.832850 45 1 0 -0.246558 10.104540 6.141777 46 1 0 -0.475965 6.499783 3.616250 47 1 0 -2.249457 6.504244 3.627344 48 1 0 -1.371531 7.421341 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651217 4.233782 4.797093 0.000000 5 N 5.475589 3.882944 5.598867 2.841888 0.000000 6 N 5.959720 5.185597 6.211703 3.088254 1.352301 7 N 7.659718 5.342786 5.654924 4.489529 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368212 9 N 9.343158 12.665876 13.182595 9.019004 10.136178 10 C 7.239522 5.854305 6.192800 4.061818 2.083728 11 C 6.630860 4.036188 5.244421 3.802637 1.344332 12 C 4.115604 2.998295 5.823540 2.421511 1.448061 13 C 4.044329 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699392 3.806733 5.596522 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272219 17 C 1.718857 6.326519 9.535128 4.993431 5.945019 18 C 2.540487 6.335484 8.796188 4.092160 5.346436 19 C 8.188875 11.555012 12.284589 7.989970 9.143600 20 C 3.985441 7.619116 9.500132 4.767172 6.045189 21 C 4.700884 8.698775 10.849473 6.083527 7.030384 22 C 6.073393 9.922639 11.649543 6.968641 7.933003 23 C 6.759393 10.193000 11.238589 6.773082 7.976174 24 C 6.291682 9.294147 9.942405 5.621174 7.122028 25 C 4.977407 7.978143 9.001760 4.486732 6.107233 26 C 5.270903 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673411 29 C 7.831940 3.614321 2.348999 4.945557 5.146967 30 C 6.918254 2.344078 3.605030 4.794922 4.710626 31 C 5.604861 1.357647 4.059144 3.681562 3.682013 32 H 8.023392 6.928564 6.845255 4.787926 3.125689 33 H 6.819185 3.438970 5.032947 4.289838 2.133997 34 H 4.132132 4.774889 5.743795 0.976401 3.217457 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238907 10.613587 6.056397 6.873027 37 H 4.424731 8.703118 11.371364 6.582746 7.281367 38 H 6.770796 10.780615 12.695100 7.988263 8.778737 39 H 7.115420 9.737795 9.787248 5.808020 7.447772 40 H 4.918455 7.365590 7.997126 3.640558 5.614242 41 H 6.570813 4.507722 2.585552 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352675 2.554187 4.505509 5.761390 5.438081 44 H 4.186784 2.294645 6.135002 3.358376 2.074482 45 H 3.531350 3.821047 6.767484 2.727200 2.041910 46 H 4.197100 4.643895 5.470878 2.616255 5.173629 47 H 3.436931 4.391510 6.571437 3.936281 5.960085 48 H 4.593329 3.476458 4.882474 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419201 0.000000 9 N 9.138660 11.217013 7.629187 0.000000 10 C 1.317411 1.358429 5.721551 9.899876 0.000000 11 C 2.201082 1.318472 5.658719 11.301883 2.086848 12 C 2.437045 3.602312 3.365566 10.023484 3.474633 13 C 3.303872 4.414914 2.970346 10.007213 4.296103 14 C 4.611632 5.898669 2.477256 10.047359 5.729754 15 C 5.740773 6.933435 3.180362 10.373133 6.783886 16 C 4.716228 6.434482 1.300155 8.886155 5.985924 17 C 6.047303 8.056271 2.302716 7.749959 7.359869 18 C 5.244113 7.367359 1.381575 6.857869 6.545392 19 C 8.212052 10.349590 6.489083 1.157180 9.059050 20 C 5.617448 7.852263 2.467263 5.384278 6.834029 21 C 6.519658 8.768042 3.729680 4.825832 7.691198 22 C 7.235672 9.480735 4.874559 3.504871 8.297501 23 C 7.158521 9.363083 5.087009 2.591484 8.126878 24 C 6.343793 8.507810 4.253808 3.506637 7.315480 25 C 5.520885 7.713459 2.875411 4.828102 6.628072 26 C 4.036650 4.379924 4.430532 11.347596 4.669413 27 C 4.412762 4.486475 5.193968 11.529016 4.795587 28 C 5.497100 5.065816 6.539954 12.845621 5.645957 29 C 6.187016 5.527424 7.208931 13.926432 6.320141 30 C 5.925671 5.437304 6.684401 13.786367 6.224649 31 C 4.917548 4.882554 5.358350 12.561317 5.447614 32 H 2.097936 2.150607 6.340524 9.595732 1.080922 33 H 3.229944 2.145013 6.156724 12.250647 3.146001 34 H 3.225612 5.004220 1.936114 8.158026 4.360071 35 H 5.091036 6.137950 3.317047 10.938855 6.149104 36 H 6.920466 8.950643 3.344905 7.700853 8.217630 37 H 6.888211 9.090876 4.065638 5.629527 8.084687 38 H 8.062864 10.287487 5.831199 3.485584 9.092117 39 H 6.602419 8.653034 4.894029 3.488954 7.453283 40 H 5.116613 7.203890 2.530374 5.641519 6.201817 41 H 4.204309 4.547548 4.946232 10.732406 4.596312 42 H 7.133398 6.252679 8.281699 14.929382 7.144998 43 H 6.718445 6.108089 7.438956 14.691264 6.991584 44 H 3.263191 3.959251 4.078592 10.952990 4.120610 45 H 2.518836 4.181065 2.755403 9.197153 3.744997 46 H 5.634515 6.954931 3.005715 9.655957 6.660072 47 H 6.637031 7.922932 3.472508 10.548011 7.742515 48 H 6.093252 6.951985 4.187388 11.338399 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976359 2.526768 1.506824 2.481731 17 C 7.235577 4.807735 4.826258 3.916739 4.666114 18 C 6.679404 4.390977 4.277585 3.673321 4.351212 19 C 10.347853 8.952920 8.929081 8.921613 9.276504 20 C 7.381912 5.363307 5.288546 4.937794 5.488799 21 C 8.360699 6.397252 6.525882 6.143973 6.774991 22 C 9.231989 7.472140 7.590709 7.341199 7.891814 23 C 9.231178 7.661799 7.625737 7.539917 7.941494 24 C 8.353630 6.824198 6.600965 6.600314 6.883953 25 C 7.386279 5.631973 5.349013 5.240462 5.573501 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726360 3.582284 2.535855 3.621214 3.663817 28 C 4.387836 4.717551 3.805883 4.764231 4.654447 29 C 4.697803 5.074806 4.347838 5.118540 5.095037 30 C 4.370283 4.385465 3.844169 4.417123 4.637817 31 C 3.680520 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589619 4.877042 5.918834 34 H 4.372602 2.656769 1.930886 2.491873 3.088192 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159102 5.768787 5.885694 4.952570 5.662804 37 H 8.603270 6.548599 6.813772 6.306282 7.047978 38 H 10.065391 8.330693 8.550125 8.270621 8.869497 39 H 8.601516 7.280895 6.943122 7.076742 7.226807 40 H 6.842886 5.148984 4.636386 4.618222 4.802244 41 H 4.011850 3.827208 2.732014 3.865216 3.817211 42 H 5.528082 6.121650 5.430623 6.168659 6.058336 43 H 5.016725 5.061876 4.689567 5.088412 5.348850 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297674 6.772066 27 C 4.878536 7.245947 6.567122 10.543412 7.385566 28 C 6.128154 8.532915 7.915705 11.880049 8.763039 29 C 6.575905 8.988718 8.556737 12.921620 9.554519 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530113 6.858604 6.612027 11.486153 7.766587 32 H 6.769396 7.957494 7.055227 8.848956 7.132067 33 H 5.741947 7.651896 7.229653 11.266987 8.081217 34 H 2.453671 4.203961 3.189466 7.101993 3.792255 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821017 2.742549 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870699 4.631868 2.673202 3.401298 40 H 3.782030 4.021509 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297526 9.789720 6.929753 42 H 7.639267 10.054104 9.632431 13.940127 10.624543 43 H 6.509124 8.770627 8.658552 13.618186 9.865807 44 H 3.392228 5.164218 5.014748 9.866628 6.127698 45 H 2.565417 3.951428 3.545404 8.112953 4.480143 46 H 2.769609 4.794699 4.199916 8.596317 5.102750 47 H 2.685561 4.465652 4.390918 9.442405 5.585117 48 H 3.436812 5.699340 5.407595 10.257408 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076673 9.033581 7.932797 6.724837 27 C 8.709863 9.618339 9.377317 8.163380 7.079405 28 C 10.089998 11.000045 10.736936 9.502261 8.441027 29 C 10.843788 11.852818 11.716165 10.537003 9.395264 30 C 10.318869 11.426592 11.451799 10.367501 9.138378 31 C 8.964740 10.095001 10.179227 9.145872 7.886344 32 H 7.897566 8.335287 8.060493 7.304366 6.809310 33 H 9.087453 10.043650 10.099970 9.205161 8.157531 34 H 5.115462 6.004634 5.847295 4.733871 3.548334 35 H 6.797512 8.066115 8.394967 7.543246 6.170642 36 H 2.929034 4.246050 5.260265 5.270399 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272968 9.067194 8.694535 7.427791 6.444710 42 H 11.920664 12.919044 12.754172 11.554673 10.434263 43 H 11.041197 12.201027 12.310004 11.272547 10.010959 44 H 7.082592 8.235378 8.546623 7.776928 6.547541 45 H 5.411766 6.506776 6.803263 6.090302 4.907047 46 H 6.456047 7.444769 7.324442 6.170491 4.939485 47 H 6.779979 7.937463 8.092193 7.129651 5.816541 48 H 7.837405 8.941971 8.944473 7.836959 6.554085 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631286 6.456309 7.219598 7.227892 33 H 3.152500 3.658024 4.063066 4.065655 3.606340 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308859 8.321402 9.603040 10.028555 9.212128 37 H 8.334622 9.148341 10.513969 11.153643 10.504643 38 H 10.052106 10.639383 12.022757 12.845434 12.372762 39 H 8.157784 8.204728 9.491528 10.619056 10.590751 40 H 5.910553 6.148742 7.488545 8.492656 8.328193 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966476 4.032634 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319629 3.649805 4.730406 5.436795 5.220575 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990304 4.953297 0.000000 35 H 2.825545 7.126418 4.792962 3.492464 0.000000 36 H 7.857267 8.765700 8.580895 5.244057 5.209954 37 H 9.128945 8.358003 9.264581 5.643347 6.806753 38 H 11.025910 9.087089 10.880691 7.026847 8.932868 39 H 9.444518 7.352900 9.477994 5.018024 8.082230 40 H 7.134415 6.451036 7.575010 2.764770 5.631659 41 H 3.363251 5.289464 4.212903 3.180144 4.519881 42 H 3.383837 8.000961 4.830055 6.932881 6.050256 43 H 2.132238 8.015212 4.114577 6.555060 4.560110 44 H 2.794211 5.157316 2.689425 3.641587 2.568126 45 H 4.096458 4.594618 3.789564 2.556011 3.026351 46 H 4.243850 7.403125 6.244654 2.663188 3.059891 47 H 4.431887 8.588539 6.842332 3.894750 2.516294 48 H 3.073293 7.889846 5.746786 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822764 10.110537 7.366454 5.468161 42 H 11.089899 12.235959 13.916802 11.595892 9.511485 43 H 9.717334 11.142970 13.115236 11.548814 9.243353 44 H 6.059906 7.092734 9.040047 8.291456 6.109572 45 H 4.859912 5.513353 7.323160 6.660690 4.598800 46 H 5.802615 6.887156 8.469306 6.397175 4.059761 47 H 5.352942 6.961958 8.866389 7.548809 5.158619 48 H 6.692613 8.111358 9.929697 8.104564 5.718493 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391104 6.054257 4.763602 4.407401 47 H 4.894166 6.874336 5.987935 4.915779 4.826604 48 H 3.557144 5.135886 4.550704 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795475931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000000 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3511 3433. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000034 0.000000082 -0.000000149 2 9 0.000000257 0.000000587 0.000000294 3 9 0.000000205 0.000000688 0.000000152 4 8 0.000000004 0.000000114 -0.000000026 5 7 0.000000220 0.000000076 0.000000247 6 7 0.000000256 -0.000000272 0.000000552 7 7 0.000000235 -0.000000187 0.000000632 8 7 -0.000000066 -0.000000105 -0.000000237 9 7 -0.000000474 -0.000001300 -0.000000598 10 6 0.000000310 -0.000000167 0.000000556 11 6 0.000000355 0.000000218 0.000000610 12 6 0.000000124 0.000000029 0.000000276 13 6 0.000000055 0.000000235 0.000000080 14 6 0.000000004 0.000000300 -0.000000051 15 6 -0.000000079 0.000000465 -0.000000243 16 6 -0.000000128 0.000000136 -0.000000198 17 6 -0.000000209 -0.000000161 -0.000000233 18 6 -0.000000168 -0.000000295 -0.000000185 19 6 -0.000000429 -0.000001107 -0.000000550 20 6 -0.000000217 -0.000000489 -0.000000269 21 6 -0.000000271 -0.000000642 -0.000000370 22 6 -0.000000320 -0.000000867 -0.000000414 23 6 -0.000000338 -0.000000923 -0.000000428 24 6 -0.000000318 -0.000000737 -0.000000454 25 6 -0.000000288 -0.000000507 -0.000000403 26 6 0.000000218 0.000000418 0.000000139 27 6 0.000000129 0.000000498 0.000000083 28 6 0.000000099 0.000000680 0.000000311 29 6 0.000000335 0.000000804 0.000000293 30 6 0.000000289 0.000000819 0.000000306 31 6 0.000000161 0.000000613 0.000000368 32 1 0.000000241 -0.000000415 0.000000578 33 1 0.000000403 0.000000225 0.000000695 34 1 -0.000000056 -0.000000034 -0.000000058 35 1 0.000000075 0.000000405 0.000000019 36 1 -0.000000174 -0.000000284 -0.000000298 37 1 -0.000000220 -0.000000656 -0.000000302 38 1 -0.000000344 -0.000001024 -0.000000411 39 1 -0.000000348 -0.000000743 -0.000000506 40 1 -0.000000245 -0.000000363 -0.000000385 41 1 0.000000060 0.000000357 0.000000050 42 1 0.000000306 0.000000992 0.000000365 43 1 0.000000321 0.000000952 0.000000419 44 1 0.000000233 0.000000194 0.000000373 45 1 0.000000114 -0.000000055 0.000000270 46 1 -0.000000124 0.000000341 -0.000000331 47 1 -0.000000129 0.000000493 -0.000000364 48 1 -0.000000031 0.000000613 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 46 DE= -2.41D-11 DEPred=-1.39D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00302 0.00377 0.00463 0.00786 Eigenvalues --- 0.00974 0.01039 0.01219 0.01517 0.01650 Eigenvalues --- 0.01816 0.01892 0.02017 0.02110 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02220 0.02228 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02274 Eigenvalues --- 0.02292 0.02299 0.02315 0.02344 0.02419 Eigenvalues --- 0.02456 0.02498 0.02665 0.03274 0.04398 Eigenvalues --- 0.04655 0.04921 0.05115 0.05379 0.05518 Eigenvalues --- 0.05613 0.05995 0.06658 0.06867 0.07024 Eigenvalues --- 0.07489 0.08447 0.08652 0.09532 0.12681 Eigenvalues --- 0.14979 0.15558 0.15796 0.15947 0.15973 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16009 Eigenvalues --- 0.16018 0.16044 0.16231 0.17395 0.17768 Eigenvalues --- 0.18998 0.19316 0.21171 0.22003 0.22120 Eigenvalues --- 0.22844 0.23071 0.23252 0.23495 0.23819 Eigenvalues --- 0.24133 0.24598 0.24852 0.24986 0.25021 Eigenvalues --- 0.25091 0.25652 0.25855 0.26122 0.26696 Eigenvalues --- 0.27816 0.29423 0.29571 0.30345 0.30631 Eigenvalues --- 0.32941 0.33802 0.33965 0.34514 0.34686 Eigenvalues --- 0.34731 0.34960 0.35029 0.35455 0.35483 Eigenvalues --- 0.35533 0.35569 0.35580 0.35605 0.35644 Eigenvalues --- 0.35878 0.36021 0.36240 0.36291 0.36727 Eigenvalues --- 0.38615 0.40218 0.40630 0.42650 0.42718 Eigenvalues --- 0.43349 0.43577 0.45856 0.46096 0.46505 Eigenvalues --- 0.46961 0.47197 0.47408 0.47801 0.47961 Eigenvalues --- 0.48480 0.48987 0.49800 0.51058 0.52124 Eigenvalues --- 0.52595 0.53246 0.53886 0.55698 0.59886 Eigenvalues --- 0.64710 0.66872 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.20390090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48775524D-03 Skip linear search -- no minimum in search direction. 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 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.534079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976129 7.927284 6.670283 2 9 0 -1.999787 10.813974 2.821637 3 9 0 2.358002 9.390885 -0.063525 4 8 0 1.085917 8.421966 4.459206 5 7 0 1.126904 11.192025 5.092789 6 7 0 2.131384 10.913726 5.954350 7 7 0 2.718880 12.602332 4.577004 8 7 0 -0.490003 7.382028 6.489532 9 7 0 3.765234 4.253715 11.995084 10 6 0 3.058241 11.782605 5.605698 11 6 0 1.499037 12.197958 4.282330 12 6 0 -0.103101 10.428074 5.111494 13 6 0 -0.055681 9.191854 4.174609 14 6 0 -1.349048 8.335750 4.370747 15 6 0 -1.361798 7.112857 3.442865 16 6 0 -1.474877 7.878244 5.800912 17 6 0 -2.192337 7.232056 8.032927 18 6 0 -0.872886 7.015635 7.765426 19 6 0 2.983642 4.723193 11.282505 20 6 0 0.122263 6.433583 8.683380 21 6 0 -0.113940 6.374972 10.060935 22 6 0 0.817864 5.813084 10.915502 23 6 0 2.013631 5.304212 10.400050 24 6 0 2.264793 5.365260 9.026979 25 6 0 1.323962 5.926319 8.180224 26 6 0 0.064278 9.651574 2.725018 27 6 0 1.173762 9.302392 1.959476 28 6 0 1.274981 9.743796 0.651905 29 6 0 0.308098 10.531839 0.054439 30 6 0 -0.803974 10.887737 0.806869 31 6 0 -0.902306 10.445322 2.112527 32 1 0 4.010739 11.832298 6.114294 33 1 0 0.857119 12.599594 3.511680 34 1 0 0.928661 7.988722 5.319978 35 1 0 -2.207869 8.968099 4.136635 36 1 0 -2.742460 7.007146 8.933769 37 1 0 -1.027031 6.786724 10.475332 38 1 0 0.628499 5.773588 11.981775 39 1 0 3.192708 4.971308 8.629066 40 1 0 1.513634 5.968856 7.114989 41 1 0 1.952174 8.688749 2.391548 42 1 0 0.426754 10.856156 -0.972140 43 1 0 -1.595485 11.502493 0.395457 44 1 0 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6.326512 9.535128 4.993428 5.945009 18 C 2.540487 6.335483 8.796188 4.092160 5.346436 19 C 8.188874 11.555019 12.284591 7.989974 9.143623 20 C 3.985440 7.619118 9.500132 4.767173 6.045197 21 C 4.700884 8.698769 10.849466 6.083519 7.030374 22 C 6.073393 9.922636 11.649537 6.968635 7.933000 23 C 6.759392 10.193005 11.238590 6.773085 7.976193 24 C 6.291681 9.294159 9.942414 5.621188 7.122066 25 C 4.977405 7.978154 9.001769 4.486747 6.107269 26 C 5.270898 2.370839 3.620097 2.358620 3.018029 27 C 6.426836 3.619339 2.345802 2.651701 3.659312 28 C 7.588974 4.071502 1.345110 4.034665 4.673409 29 C 7.831937 3.614321 2.348999 4.945557 5.146966 30 C 6.918249 2.344078 3.605030 4.794922 4.710626 31 C 5.604855 1.357647 4.059144 3.681562 3.682013 32 H 8.023377 6.928564 6.845253 4.787929 3.125689 33 H 6.819167 3.438970 5.032947 4.289840 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217462 35 H 2.844801 2.275912 6.218301 3.354302 4.120775 36 H 2.454511 7.238899 10.613587 6.056394 6.873013 37 H 4.424732 8.703105 11.371350 6.582730 7.281337 38 H 6.770798 10.780608 12.695089 7.988253 8.778724 39 H 7.115418 9.737813 9.787264 5.808042 7.447827 40 H 4.918452 7.365607 7.997144 3.640587 5.614298 41 H 6.570812 4.507722 2.585552 2.257605 3.774144 42 H 8.863663 4.503623 2.588884 5.988263 6.114440 43 H 7.352669 2.554187 4.505509 5.761391 5.438081 44 H 4.186764 2.294647 6.135003 3.358376 2.074482 45 H 3.531333 3.821049 6.767483 2.727198 2.041910 46 H 4.197111 4.643896 5.470883 2.616254 5.173629 47 H 3.436949 4.391509 6.571439 3.936280 5.960085 48 H 4.593339 3.476460 4.882475 3.361001 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430686 6.419210 0.000000 9 N 9.138691 11.217048 7.629187 0.000000 10 C 1.317411 1.358429 5.721562 9.899913 0.000000 11 C 2.201082 1.318472 5.658727 11.301911 2.086848 12 C 2.437045 3.602312 3.365572 10.023499 3.474633 13 C 3.303873 4.414915 2.970349 10.007219 4.296105 14 C 4.611634 5.898669 2.477255 10.047358 5.729756 15 C 5.740773 6.933436 3.180355 10.373119 6.783887 16 C 4.716229 6.434482 1.300156 8.886155 5.985925 17 C 6.047292 8.056260 2.302716 7.749958 7.359858 18 C 5.244116 7.367361 1.381575 6.857868 6.545394 19 C 8.212081 10.349621 6.489083 1.157180 9.059083 20 C 5.617459 7.852273 2.467263 5.384277 6.834042 21 C 6.519647 8.768031 3.729679 4.825832 7.691187 22 C 7.235669 9.480733 4.874558 3.504871 8.297499 23 C 7.158545 9.363108 5.087009 2.591484 8.126906 24 C 6.343841 8.507860 4.253809 3.506637 7.315534 25 C 5.520930 7.713503 2.875413 4.828102 6.628121 26 C 4.036649 4.379924 4.430534 11.347602 4.669413 27 C 4.412761 4.486474 5.193969 11.529019 4.795587 28 C 5.497098 5.065815 6.539955 12.845624 5.645956 29 C 6.187015 5.527423 7.208931 13.926436 6.320140 30 C 5.925670 5.437302 6.684402 13.786372 6.224649 31 C 4.917548 4.882553 5.358352 12.561324 5.447614 32 H 2.097935 2.150607 6.340535 9.595774 1.080922 33 H 3.229944 2.145013 6.156730 12.250672 3.146001 34 H 3.225619 5.004227 1.936115 8.158031 4.360080 35 H 5.091038 6.137950 3.317048 10.938857 6.149106 36 H 6.920452 8.950628 3.344906 7.700851 8.217615 37 H 6.888179 9.090842 4.065635 5.629528 8.084652 38 H 8.062849 10.287471 5.831197 3.485584 9.092101 39 H 6.602488 8.653106 4.894031 3.488954 7.453362 40 H 5.116682 7.203956 2.530378 5.641519 6.201890 41 H 4.204307 4.547547 4.946233 10.732409 4.596312 42 H 7.133396 6.252677 8.281700 14.929386 7.144997 43 H 6.718444 6.108087 7.438957 14.691271 6.991583 44 H 3.263191 3.959250 4.078597 10.953005 4.120610 45 H 2.518836 4.181065 2.755411 9.197169 3.744996 46 H 5.634516 6.954933 3.005705 9.655939 6.660075 47 H 6.637032 7.922933 3.472500 10.547994 7.742516 48 H 6.093252 6.951986 4.187382 11.338385 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976357 2.526767 1.506824 2.481731 17 C 7.235565 4.807724 4.826254 3.916739 4.666120 18 C 6.679405 4.390976 4.277584 3.673321 4.351210 19 C 10.347879 8.952934 8.929087 8.921612 9.276492 20 C 7.381921 5.363312 5.288548 4.937793 5.488793 21 C 8.360689 6.397243 6.525875 6.143971 6.774989 22 C 9.231986 7.472136 7.590705 7.341197 7.891808 23 C 9.231199 7.661811 7.625742 7.539916 7.941483 24 C 8.353672 6.824224 6.600978 6.600314 6.883937 25 C 7.386316 5.631999 5.349026 5.240463 5.573486 26 C 3.311771 2.515201 1.525466 2.537185 2.999013 27 C 3.726360 3.582284 2.535855 3.621214 3.663819 28 C 4.387836 4.717551 3.805883 4.764232 4.654449 29 C 4.697802 5.074806 4.347837 5.118540 5.095038 30 C 4.370283 4.385466 3.844169 4.417123 4.637819 31 C 3.680520 3.103679 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222078 6.632731 7.633728 33 H 1.080404 2.863027 3.589620 4.877041 5.918835 34 H 4.372609 2.656772 1.930887 2.491871 3.088186 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159087 5.768774 5.885689 4.952571 5.662812 37 H 8.603240 6.548575 6.813757 6.306277 7.047980 38 H 10.065377 8.330681 8.550117 8.270618 8.869494 39 H 8.601576 7.280932 6.943143 7.076744 7.226787 40 H 6.842943 5.149024 4.636410 4.618224 4.802223 41 H 4.011850 3.827207 2.732014 3.865217 3.817213 42 H 5.528081 6.121650 5.430623 6.168659 6.058338 43 H 5.016725 5.061876 4.689567 5.088411 5.348851 44 H 2.727285 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067408 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172050 1.091955 48 H 5.883350 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933465 3.763015 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869731 6.254621 5.764735 10.297679 6.772068 27 C 4.878536 7.245945 6.567122 10.543415 7.385567 28 C 6.128155 8.532914 7.915705 11.880052 8.763039 29 C 6.575904 8.988716 8.556736 12.921623 9.554520 30 C 5.869210 8.216294 7.963633 12.731323 9.095979 31 C 4.530111 6.858600 6.612026 11.486158 7.766588 32 H 6.769397 7.957484 7.055231 8.848995 7.132081 33 H 5.741945 7.651884 7.229652 11.267010 8.081224 34 H 2.453670 4.203958 3.189465 7.101997 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821014 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183453 5.870697 4.631868 2.673201 3.401298 40 H 3.782031 4.021505 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297527 9.789722 6.929754 42 H 7.639266 10.054102 9.632431 13.940130 10.624543 43 H 6.509122 8.770623 8.658551 13.618191 9.865809 44 H 3.392224 5.164205 5.014745 9.866641 6.127702 45 H 2.565415 3.951415 3.545403 8.112968 4.480149 46 H 2.769609 4.794704 4.199912 8.596300 5.102741 47 H 2.685562 4.465662 4.390916 9.442389 5.585110 48 H 3.436812 5.699345 5.407593 10.257395 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036389 9.076669 9.033585 7.932809 6.724849 27 C 8.709856 9.618333 9.377319 8.163391 7.079416 28 C 10.089991 11.000040 10.736939 9.502272 8.441037 29 C 10.843782 11.852813 11.716168 10.537014 9.395274 30 C 10.318863 11.426589 11.451803 10.367511 9.138389 31 C 8.964734 10.094998 10.179231 9.145884 7.886355 32 H 7.897554 8.335286 8.060525 7.304427 6.809363 33 H 9.087442 10.043647 10.099988 9.205197 8.157563 34 H 5.115455 6.004629 5.847298 4.733884 3.548348 35 H 6.797512 8.066115 8.394969 7.543249 6.170645 36 H 2.929037 4.246052 5.260263 5.270394 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272961 9.067188 8.694537 7.427802 6.444721 42 H 11.920658 12.919039 12.754175 11.554683 10.434272 43 H 11.041191 12.201024 12.310008 11.272557 10.010968 44 H 7.082582 8.235374 8.546634 7.776952 6.547563 45 H 5.411755 6.506773 6.803276 6.090329 4.907074 46 H 6.456042 7.444761 7.324427 6.170470 4.939465 47 H 6.779981 7.937460 8.092179 7.129628 5.816519 48 H 7.837402 8.941965 8.944461 7.836944 6.554071 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631286 6.456308 7.219597 7.227892 33 H 3.152500 3.658024 4.063066 4.065654 3.606340 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091855 36 H 7.308855 8.321401 9.603039 10.028552 9.212124 37 H 8.334607 9.148326 10.513955 11.153630 10.504629 38 H 10.052098 10.639373 12.022747 12.845425 12.372754 39 H 8.157803 8.204747 9.491545 10.619073 10.590769 40 H 5.910574 6.148763 7.488564 8.492673 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319632 3.649808 4.730410 5.436799 5.220578 47 H 4.009145 4.725441 5.636449 5.960560 5.409211 48 H 2.672755 3.194922 3.929410 4.240294 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990313 4.953302 0.000000 35 H 2.825544 7.126420 4.792961 3.492463 0.000000 36 H 7.857262 8.765685 8.580879 5.244054 5.209954 37 H 9.128932 8.357966 9.264552 5.643333 6.806750 38 H 11.025902 9.087071 10.880677 7.026839 8.932867 39 H 9.444536 7.352989 9.478047 5.018044 8.082234 40 H 7.134433 6.451115 7.575060 2.764800 5.631663 41 H 3.363251 5.289464 4.212903 3.180144 4.519881 42 H 3.383837 8.000959 4.830055 6.932880 6.050254 43 H 2.132238 8.015212 4.114577 6.555059 4.560108 44 H 2.794213 5.157316 2.689425 3.641589 2.568127 45 H 4.096459 4.594617 3.789564 2.556013 3.026354 46 H 4.243853 7.403127 6.244656 2.663181 3.059891 47 H 4.431887 8.588541 6.842332 3.894745 2.516294 48 H 3.073294 7.889846 5.746787 3.763156 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282014 4.950821 4.296449 0.000000 40 H 4.743452 4.291362 4.950475 2.471199 0.000000 41 H 8.226058 8.822750 10.110526 7.366473 5.468183 42 H 11.089897 12.235946 13.916792 11.595909 9.511502 43 H 9.717329 11.142957 13.115229 11.548831 9.243369 44 H 6.059890 7.092709 9.040036 8.291490 6.109607 45 H 4.859897 5.513326 7.323148 6.660729 4.598842 46 H 5.802622 6.887156 8.469300 6.397149 4.059734 47 H 5.352954 6.961968 8.866390 7.548778 5.158586 48 H 6.692620 8.111359 9.929693 8.104545 5.718474 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770809 0.000000 46 H 3.491028 6.391109 6.054260 4.763602 4.407400 47 H 4.894167 6.874337 5.987935 4.915778 4.826605 48 H 3.557144 5.135888 4.550707 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792635697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000291 0.000000095 -0.000000148 2 9 0.000000293 0.000000600 0.000000300 3 9 0.000000237 0.000000650 0.000000118 4 8 0.000000073 0.000000016 0.000000051 5 7 0.000000350 0.000000044 0.000000610 6 7 -0.000000004 -0.000000044 0.000000244 7 7 0.000000550 0.000000283 0.000000739 8 7 -0.000000299 0.000000051 -0.000000155 9 7 -0.000000528 -0.000001221 -0.000000663 10 6 0.000000277 -0.000000590 0.000000538 11 6 0.000000024 -0.000000347 0.000000627 12 6 0.000000282 0.000000123 0.000000263 13 6 -0.000000043 0.000000340 0.000000060 14 6 0.000000052 0.000000378 -0.000000082 15 6 -0.000000105 0.000000463 -0.000000226 16 6 0.000000329 -0.000000101 0.000000059 17 6 -0.000000137 -0.000000262 -0.000000282 18 6 -0.000000032 -0.000000214 -0.000000434 19 6 -0.000000311 -0.000001216 -0.000000410 20 6 -0.000000241 -0.000000492 -0.000000379 21 6 -0.000000275 -0.000000744 -0.000000361 22 6 -0.000000386 -0.000000922 -0.000000437 23 6 -0.000000354 -0.000000878 -0.000000521 24 6 -0.000000330 -0.000000620 -0.000000457 25 6 -0.000000284 -0.000000438 -0.000000379 26 6 0.000000077 0.000000464 0.000000202 27 6 0.000000171 0.000000417 0.000000179 28 6 0.000000116 0.000000693 0.000000246 29 6 0.000000259 0.000000872 0.000000253 30 6 0.000000295 0.000000806 0.000000408 31 6 0.000000203 0.000000653 0.000000255 32 1 0.000000318 -0.000000370 0.000000577 33 1 0.000000364 0.000000336 0.000000580 34 1 -0.000000006 -0.000000052 -0.000000066 35 1 0.000000019 0.000000442 0.000000021 36 1 -0.000000222 -0.000000296 -0.000000285 37 1 -0.000000278 -0.000000733 -0.000000278 38 1 -0.000000379 -0.000001092 -0.000000410 39 1 -0.000000311 -0.000000655 -0.000000489 40 1 -0.000000203 -0.000000296 -0.000000340 41 1 0.000000065 0.000000330 0.000000036 42 1 0.000000305 0.000000987 0.000000372 43 1 0.000000351 0.000000948 0.000000431 44 1 0.000000197 0.000000210 0.000000344 45 1 0.000000113 -0.000000062 0.000000194 46 1 -0.000000129 0.000000357 -0.000000324 47 1 -0.000000141 0.000000480 -0.000000359 48 1 -0.000000032 0.000000606 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001221 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 0.000000602 RMS 0.000000119 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= 8.64D-12 DEPred=-7.53D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00295 0.00333 0.00404 0.00795 Eigenvalues --- 0.00960 0.01048 0.01182 0.01581 0.01661 Eigenvalues --- 0.01822 0.01907 0.02045 0.02118 0.02126 Eigenvalues --- 0.02176 0.02191 0.02213 0.02221 0.02231 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02274 Eigenvalues --- 0.02288 0.02300 0.02325 0.02392 0.02427 Eigenvalues --- 0.02452 0.02497 0.02679 0.03278 0.04234 Eigenvalues --- 0.04652 0.05120 0.05206 0.05415 0.05535 Eigenvalues --- 0.05617 0.06037 0.06654 0.06781 0.07328 Eigenvalues --- 0.07893 0.08416 0.08685 0.09532 0.12571 Eigenvalues --- 0.14440 0.15334 0.15834 0.15952 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16020 0.16040 0.16312 0.17445 0.18082 Eigenvalues --- 0.19033 0.19122 0.20667 0.21513 0.22016 Eigenvalues --- 0.22561 0.23029 0.23474 0.23530 0.23849 Eigenvalues --- 0.24156 0.24546 0.24792 0.24985 0.25012 Eigenvalues --- 0.25086 0.25557 0.25788 0.26161 0.26486 Eigenvalues --- 0.28233 0.29511 0.29755 0.30377 0.31219 Eigenvalues --- 0.32956 0.33706 0.34142 0.34533 0.34710 Eigenvalues --- 0.34772 0.34934 0.35006 0.35349 0.35496 Eigenvalues --- 0.35533 0.35565 0.35586 0.35600 0.35651 Eigenvalues --- 0.35884 0.35999 0.36208 0.36298 0.36574 Eigenvalues --- 0.38686 0.40238 0.40579 0.42162 0.42681 Eigenvalues --- 0.43033 0.43471 0.45178 0.46086 0.46528 Eigenvalues --- 0.47087 0.47235 0.47492 0.47820 0.48081 Eigenvalues --- 0.48452 0.48755 0.49901 0.51028 0.52424 Eigenvalues --- 0.52715 0.53208 0.53898 0.55720 0.59792 Eigenvalues --- 0.64688 0.66970 1.29466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.35506023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20827 0.79173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 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0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.199544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927270 6.670278 2 9 0 -1.999784 10.813983 2.821642 3 9 0 2.357994 9.390878 -0.063530 4 8 0 1.085914 8.421960 4.459203 5 7 0 1.126911 11.192018 5.092790 6 7 0 2.131393 10.913713 5.954347 7 7 0 2.718893 12.602318 4.577001 8 7 0 -0.490005 7.382033 6.489533 9 7 0 3.765240 4.253738 11.995090 10 6 0 3.058254 11.782587 5.605692 11 6 0 1.499047 12.197950 4.282331 12 6 0 -0.103096 10.428072 5.111495 13 6 0 -0.055681 9.191852 4.174608 14 6 0 -1.349051 8.335753 4.370748 15 6 0 -1.361809 7.112863 3.442863 16 6 0 -1.474880 7.878244 5.800912 17 6 0 -2.192343 7.232042 8.032922 18 6 0 -0.872889 7.015631 7.765425 19 6 0 2.983646 4.723211 11.282510 20 6 0 0.122262 6.433584 8.683380 21 6 0 -0.113953 6.374952 10.060932 22 6 0 0.817853 5.813069 10.915501 23 6 0 2.013634 5.304224 10.400054 24 6 0 2.264807 5.365293 9.026985 25 6 0 1.323974 5.926347 8.180229 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173757 9.302388 1.959474 28 6 0 1.274976 9.743793 0.651903 29 6 0 0.308096 10.531841 0.054440 30 6 0 -0.803973 10.887743 0.806872 31 6 0 -0.902305 10.445327 2.112530 32 1 0 4.010754 11.832276 6.114285 33 1 0 0.857129 12.599590 3.511682 34 1 0 0.928659 7.988719 5.319976 35 1 0 -2.207870 8.968106 4.136640 36 1 0 -2.742467 7.007126 8.933762 37 1 0 -1.027055 6.786682 10.475326 38 1 0 0.628479 5.773555 11.981772 39 1 0 3.192733 4.971363 8.629076 40 1 0 1.513655 5.968901 7.114997 41 1 0 1.952168 8.688741 2.391544 42 1 0 0.426750 10.856159 -0.972139 43 1 0 -1.595482 11.502503 0.395462 44 1 0 -0.928338 11.083138 4.832850 45 1 0 -0.246557 10.104541 6.141777 46 1 0 -0.475961 6.499782 3.616252 47 1 0 -2.249453 6.504242 3.627345 48 1 0 -1.371526 7.421338 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233782 4.797093 0.000000 5 N 5.475586 3.882943 5.598866 2.841889 0.000000 6 N 5.959719 5.185596 6.211700 3.088255 1.352301 7 N 7.659715 5.342784 5.654921 4.489531 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368215 9 N 9.343158 12.665878 13.182597 9.019006 10.136186 10 C 7.239521 5.854304 6.192796 4.061819 2.083728 11 C 6.630856 4.036186 5.244420 3.802638 1.344331 12 C 4.115601 2.998296 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699394 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941680 4.272219 17 C 1.718857 6.326517 9.535128 4.993430 5.945018 18 C 2.540487 6.335484 8.796189 4.092161 5.346437 19 C 8.188874 11.555014 12.284591 7.989972 9.143608 20 C 3.985441 7.619116 9.500132 4.767173 6.045193 21 C 4.700884 8.698774 10.849473 6.083527 7.030385 22 C 6.073393 9.922639 11.649543 6.968641 7.933006 23 C 6.759392 10.193002 11.238590 6.773083 7.976180 24 C 6.291682 9.294150 9.942408 5.621177 7.122038 25 C 4.977407 7.978145 9.001762 4.486735 6.107242 26 C 5.270902 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673409 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918253 2.344078 3.605030 4.794922 4.710625 31 C 5.604859 1.357647 4.059144 3.681562 3.682012 32 H 8.023392 6.928562 6.845250 4.787926 3.125689 33 H 6.819180 3.438968 5.032949 4.289840 2.133996 34 H 4.132131 4.774889 5.743795 0.976401 3.217459 35 H 2.844801 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238905 10.613587 6.056396 6.873026 37 H 4.424731 8.703116 11.371362 6.582744 7.281364 38 H 6.770797 10.780614 12.695099 7.988263 8.778739 39 H 7.115420 9.737798 9.787252 5.808025 7.447784 40 H 4.918455 7.365593 7.997129 3.640564 5.614254 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114440 43 H 7.352674 2.554187 4.505509 5.761391 5.438080 44 H 4.186779 2.294645 6.135003 3.358376 2.074482 45 H 3.531348 3.821048 6.767484 2.727199 2.041910 46 H 4.197102 4.643895 5.470880 2.616254 5.173629 47 H 3.436934 4.391510 6.571437 3.936281 5.960085 48 H 4.593331 3.476459 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430680 6.419204 0.000000 9 N 9.138671 11.217026 7.629187 0.000000 10 C 1.317411 1.358429 5.721555 9.899889 0.000000 11 C 2.201082 1.318472 5.658722 11.301893 2.086848 12 C 2.437045 3.602312 3.365567 10.023488 3.474633 13 C 3.303872 4.414914 2.970347 10.007215 4.296103 14 C 4.611633 5.898668 2.477256 10.047359 5.729755 15 C 5.740773 6.933435 3.180361 10.373129 6.783886 16 C 4.716230 6.434483 1.300156 8.886155 5.985926 17 C 6.047303 8.056271 2.302716 7.749959 7.359869 18 C 5.244117 7.367362 1.381575 6.857869 6.545395 19 C 8.212063 10.349602 6.489084 1.157180 9.059063 20 C 5.617454 7.852268 2.467263 5.384278 6.834036 21 C 6.519661 8.768045 3.729680 4.825832 7.691202 22 C 7.235676 9.480740 4.874559 3.504871 8.297507 23 C 7.158530 9.363093 5.087009 2.591484 8.126889 24 C 6.343805 8.507824 4.253808 3.506637 7.315495 25 C 5.520896 7.713471 2.875411 4.828102 6.628085 26 C 4.036648 4.379922 4.430532 11.347598 4.669411 27 C 4.412760 4.486473 5.193969 11.529018 4.795584 28 C 5.497097 5.065813 6.539954 12.845622 5.645954 29 C 6.187014 5.527420 7.208931 13.926433 6.320137 30 C 5.925669 5.437300 6.684402 13.786369 6.224646 31 C 4.917547 4.882551 5.358351 12.561319 5.447611 32 H 2.097936 2.150607 6.340529 9.595748 1.080922 33 H 3.229944 2.145012 6.156726 12.250656 3.146001 34 H 3.225615 5.004223 1.936114 8.158028 4.360074 35 H 5.091037 6.137949 3.317047 10.938856 6.149104 36 H 6.920466 8.950642 3.344906 7.700853 8.217630 37 H 6.888210 9.090874 4.065638 5.629528 8.084687 38 H 8.062867 10.287490 5.831199 3.485584 9.092121 39 H 6.602435 8.653052 4.894030 3.488954 7.453302 40 H 5.116628 7.203905 2.530375 5.641519 6.201834 41 H 4.204307 4.547547 4.946232 10.732408 4.596310 42 H 7.133395 6.252675 8.281699 14.929384 7.144994 43 H 6.718443 6.108085 7.438956 14.691266 6.991581 44 H 3.263191 3.959250 4.078592 10.952993 4.120610 45 H 2.518837 4.181065 2.755404 9.197156 3.744997 46 H 5.634516 6.954931 3.005712 9.655953 6.660073 47 H 6.637032 7.922931 3.472506 10.548007 7.742515 48 H 6.093252 6.951984 4.187386 11.338396 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235575 4.807733 4.826258 3.916739 4.666115 18 C 6.679405 4.390977 4.277585 3.673321 4.351211 19 C 10.347863 8.952923 8.929083 8.921613 9.276501 20 C 7.381916 5.363309 5.288547 4.937793 5.488798 21 C 8.360700 6.397252 6.525881 6.143973 6.774990 22 C 9.231992 7.472140 7.590709 7.341199 7.891812 23 C 9.231186 7.661802 7.625739 7.539917 7.941491 24 C 8.353641 6.824203 6.600968 6.600314 6.883949 25 C 7.386289 5.631978 5.349015 5.240462 5.573498 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726360 3.582284 2.535855 3.621214 3.663817 28 C 4.387836 4.717551 3.805883 4.764231 4.654448 29 C 4.697802 5.074806 4.347838 5.118540 5.095037 30 C 4.370281 4.385465 3.844169 4.417123 4.637818 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918834 34 H 4.372605 2.656770 1.930887 2.491873 3.088190 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159100 5.768784 5.885693 4.952571 5.662805 37 H 8.603268 6.548596 6.813770 6.306281 7.047978 38 H 10.065393 8.330692 8.550124 8.270621 8.869495 39 H 8.601530 7.280902 6.943127 7.076742 7.226803 40 H 6.842899 5.148991 4.636390 4.618222 4.802239 41 H 4.011850 3.827208 2.732014 3.865216 3.817212 42 H 5.528080 6.121650 5.430623 6.168659 6.058337 43 H 5.016723 5.061876 4.689567 5.088411 5.348850 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764735 10.297676 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575905 8.988718 8.556737 12.921622 9.554520 30 C 5.869211 8.216296 7.963634 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486155 7.766588 32 H 6.769398 7.957495 7.055232 8.848972 7.132075 33 H 5.741946 7.651893 7.229653 11.266995 8.081220 34 H 2.453671 4.203961 3.189466 7.101994 3.792256 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673202 3.401298 40 H 3.782030 4.021509 2.685943 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054103 9.632432 13.940128 10.624543 43 H 6.509124 8.770626 8.658552 13.618187 9.865808 44 H 3.392226 5.164214 5.014746 9.866631 6.127698 45 H 2.565417 3.951426 3.545404 8.112956 4.480145 46 H 2.769609 4.794699 4.199915 8.596313 5.102748 47 H 2.685561 4.465653 4.390917 9.442401 5.585115 48 H 3.436812 5.699341 5.407595 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076673 9.033582 7.932800 6.724840 27 C 8.709863 9.618338 9.377318 8.163383 7.079407 28 C 10.089997 11.000045 10.736938 9.502264 8.441030 29 C 10.843788 11.852818 11.716167 10.537006 9.395266 30 C 10.318868 11.426592 11.451800 10.367503 9.138381 31 C 8.964739 10.095001 10.179228 9.145875 7.886346 32 H 7.897570 8.335295 8.060507 7.304383 6.809325 33 H 9.087453 10.043652 10.099977 9.205171 8.157539 34 H 5.115461 6.004634 5.847296 4.733874 3.548337 35 H 6.797513 8.066115 8.394968 7.543247 6.170643 36 H 2.929034 4.246050 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272968 9.067194 8.694537 7.427794 6.444713 42 H 11.920664 12.919044 12.754173 11.554676 10.434265 43 H 11.041196 12.201027 12.310006 11.272549 10.010961 44 H 7.082590 8.235378 8.546625 7.776933 6.547545 45 H 5.411765 6.506776 6.803266 6.090307 4.907052 46 H 6.456046 7.444767 7.324439 6.170486 4.939481 47 H 6.779979 7.937461 8.092189 7.129646 5.816536 48 H 7.837404 8.941969 8.944470 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456304 7.219593 7.227889 33 H 3.152500 3.658025 4.063067 4.065654 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334620 9.148339 10.513967 11.153641 10.504641 38 H 10.052106 10.639382 12.022756 12.845434 12.372761 39 H 8.157788 8.204733 9.491532 10.619060 10.590755 40 H 5.910557 6.148747 7.488549 8.492659 8.328196 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319630 3.649806 4.730407 5.436796 5.220576 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990308 4.953300 0.000000 35 H 2.825545 7.126418 4.792960 3.492463 0.000000 36 H 7.857266 8.765701 8.580891 5.244057 5.209954 37 H 9.128943 8.358003 9.264577 5.643345 6.806753 38 H 11.025909 9.087094 10.880691 7.026847 8.932868 39 H 9.444521 7.352922 9.478007 5.018028 8.082231 40 H 7.134418 6.451054 7.575021 2.764776 5.631660 41 H 3.363251 5.289461 4.212905 3.180145 4.519881 42 H 3.383837 8.000956 4.830055 6.932881 6.050255 43 H 2.132238 8.015209 4.114575 6.555060 4.560109 44 H 2.794212 5.157316 2.689425 3.641587 2.568126 45 H 4.096458 4.594619 3.789563 2.556011 3.026353 46 H 4.243851 7.403125 6.244655 2.663186 3.059891 47 H 4.431887 8.588539 6.842331 3.894748 2.516294 48 H 3.073293 7.889845 5.746786 3.763161 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822763 10.110536 7.366458 5.468165 42 H 11.089899 12.235957 13.916801 11.595896 9.511488 43 H 9.717332 11.142968 13.115236 11.548818 9.243356 44 H 6.059902 7.092730 9.040046 8.291462 6.109578 45 H 4.859910 5.513349 7.323159 6.660697 4.598807 46 H 5.802616 6.887155 8.469304 6.397170 4.059756 47 H 5.352944 6.961959 8.866388 7.548802 5.158612 48 H 6.692614 8.111358 9.929696 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491026 6.391106 6.054258 4.763602 4.407401 47 H 4.894166 6.874336 5.987935 4.915778 4.826605 48 H 3.557144 5.135887 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794530887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000004 0.000000101 -0.000000143 2 9 0.000000229 0.000000591 0.000000310 3 9 0.000000171 0.000000699 0.000000185 4 8 0.000000026 0.000000104 0.000000004 5 7 0.000000117 -0.000000039 0.000000438 6 7 0.000000260 -0.000000281 0.000000433 7 7 0.000000293 -0.000000103 0.000000780 8 7 -0.000000077 -0.000000144 -0.000000272 9 7 -0.000000458 -0.000001320 -0.000000580 10 6 0.000000268 -0.000000126 0.000000480 11 6 0.000000491 0.000000133 0.000000514 12 6 0.000000126 0.000000085 0.000000283 13 6 0.000000081 0.000000183 0.000000104 14 6 -0.000000012 0.000000304 -0.000000043 15 6 -0.000000080 0.000000447 -0.000000254 16 6 -0.000000142 0.000000126 -0.000000175 17 6 -0.000000173 -0.000000158 -0.000000250 18 6 -0.000000222 -0.000000259 -0.000000173 19 6 -0.000000492 -0.000001062 -0.000000608 20 6 -0.000000218 -0.000000481 -0.000000328 21 6 -0.000000249 -0.000000647 -0.000000292 22 6 -0.000000269 -0.000000866 -0.000000421 23 6 -0.000000335 -0.000000923 -0.000000453 24 6 -0.000000342 -0.000000765 -0.000000397 25 6 -0.000000245 -0.000000542 -0.000000394 26 6 0.000000133 0.000000455 0.000000171 27 6 0.000000139 0.000000478 0.000000147 28 6 0.000000214 0.000000674 0.000000169 29 6 0.000000250 0.000000839 0.000000324 30 6 0.000000272 0.000000804 0.000000347 31 6 0.000000215 0.000000635 0.000000249 32 1 0.000000233 -0.000000406 0.000000593 33 1 0.000000352 0.000000247 0.000000631 34 1 -0.000000036 -0.000000026 -0.000000072 35 1 0.000000069 0.000000404 0.000000025 36 1 -0.000000179 -0.000000273 -0.000000292 37 1 -0.000000217 -0.000000622 -0.000000295 38 1 -0.000000333 -0.000000995 -0.000000426 39 1 -0.000000381 -0.000000761 -0.000000506 40 1 -0.000000258 -0.000000385 -0.000000392 41 1 0.000000082 0.000000345 0.000000066 42 1 0.000000313 0.000000987 0.000000363 43 1 0.000000340 0.000000930 0.000000425 44 1 0.000000212 0.000000210 0.000000374 45 1 0.000000119 -0.000000066 0.000000246 46 1 -0.000000128 0.000000351 -0.000000328 47 1 -0.000000123 0.000000502 -0.000000362 48 1 -0.000000032 0.000000615 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000072 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 48 DE= -7.28D-12 DEPred=-4.20D-11 R= 1.73D-01 Trust test= 1.73D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00293 0.00361 0.00611 0.00786 Eigenvalues --- 0.00875 0.01007 0.01182 0.01551 0.01646 Eigenvalues --- 0.01817 0.01896 0.02005 0.02110 0.02125 Eigenvalues --- 0.02175 0.02190 0.02213 0.02220 0.02229 Eigenvalues --- 0.02234 0.02241 0.02250 0.02263 0.02272 Eigenvalues --- 0.02291 0.02298 0.02315 0.02352 0.02438 Eigenvalues --- 0.02461 0.02497 0.02657 0.03257 0.04416 Eigenvalues --- 0.04628 0.04686 0.05115 0.05361 0.05454 Eigenvalues --- 0.05609 0.06002 0.06191 0.06676 0.06905 Eigenvalues --- 0.07511 0.08455 0.08589 0.09548 0.12699 Eigenvalues --- 0.14345 0.15461 0.15794 0.15941 0.15976 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16010 Eigenvalues --- 0.16021 0.16043 0.16230 0.17375 0.17674 Eigenvalues --- 0.19037 0.19314 0.21042 0.22000 0.22103 Eigenvalues --- 0.22907 0.23088 0.23264 0.23553 0.23862 Eigenvalues --- 0.24181 0.24610 0.24838 0.24973 0.25022 Eigenvalues --- 0.25066 0.25685 0.25934 0.26134 0.26969 Eigenvalues --- 0.28217 0.29497 0.29735 0.30356 0.30861 Eigenvalues --- 0.33009 0.33857 0.34022 0.34534 0.34655 Eigenvalues --- 0.34738 0.34967 0.35049 0.35426 0.35478 Eigenvalues --- 0.35531 0.35571 0.35585 0.35598 0.35659 Eigenvalues --- 0.35888 0.36029 0.36272 0.36297 0.36551 Eigenvalues --- 0.38585 0.40164 0.40686 0.42674 0.42711 Eigenvalues --- 0.43410 0.43589 0.45722 0.46088 0.46418 Eigenvalues --- 0.47067 0.47249 0.47572 0.47765 0.47985 Eigenvalues --- 0.48472 0.48924 0.49967 0.51073 0.51742 Eigenvalues --- 0.52601 0.53229 0.53889 0.55581 0.59776 Eigenvalues --- 0.64644 0.66768 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.26727626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92268452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 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-0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.471680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976121 7.927302 6.670289 2 9 0 -1.999793 10.813963 2.821629 3 9 0 2.358011 9.390893 -0.063520 4 8 0 1.085920 8.421974 4.459209 5 7 0 1.126895 11.192032 5.092789 6 7 0 2.131372 10.913740 5.954355 7 7 0 2.718866 12.602348 4.577012 8 7 0 -0.490001 7.382023 6.489530 9 7 0 3.765227 4.253689 11.995076 10 6 0 3.058225 11.782626 5.605710 11 6 0 1.499027 12.197966 4.282331 12 6 0 -0.103107 10.428077 5.111492 13 6 0 -0.055680 9.191855 4.174608 14 6 0 -1.349044 8.335746 4.370745 15 6 0 -1.361786 7.112851 3.442866 16 6 0 -1.474875 7.878244 5.800912 17 6 0 -2.192330 7.232074 8.032934 18 6 0 -0.872882 7.015639 7.765427 19 6 0 2.983637 4.723173 11.282498 20 6 0 0.122266 6.433582 8.683379 21 6 0 -0.113924 6.374998 10.060938 22 6 0 0.817878 5.813103 10.915503 23 6 0 2.013629 5.304198 10.400046 24 6 0 2.264777 5.365220 9.026970 25 6 0 1.323948 5.926286 8.180218 26 6 0 0.064280 9.651574 2.725017 27 6 0 1.173767 9.302396 1.959478 28 6 0 1.274987 9.743798 0.651907 29 6 0 0.308101 10.531836 0.054438 30 6 0 -0.803975 10.887729 0.806864 31 6 0 -0.902307 10.445316 2.112523 32 1 0 4.010719 11.832326 6.114312 33 1 0 0.857111 12.599596 3.511676 34 1 0 0.928662 7.988726 5.319979 35 1 0 -2.207867 8.968090 4.136630 36 1 0 -2.742450 7.007173 8.933779 37 1 0 -1.027001 6.786775 10.475338 38 1 0 0.628525 5.773627 11.981779 39 1 0 3.192679 4.971242 8.629054 40 1 0 1.513608 5.968803 7.114980 41 1 0 1.952181 8.688758 2.391554 42 1 0 0.426757 10.856151 -0.972141 43 1 0 -1.595488 11.502480 0.395448 44 1 0 -0.928353 11.083136 4.832844 45 1 0 -0.246569 10.104547 6.141774 46 1 0 -0.475935 6.499778 3.616263 47 1 0 -2.249428 6.504225 3.627345 48 1 0 -1.371500 7.421323 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908993 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651210 4.233781 4.797092 0.000000 5 N 5.475556 3.882947 5.598863 2.841887 0.000000 6 N 5.959686 5.185600 6.211702 3.088257 1.352301 7 N 7.659683 5.342792 5.654927 4.489534 2.188467 8 N 2.551626 5.245110 7.422209 2.772585 4.368227 9 N 9.343156 12.665890 13.182597 9.019012 10.136220 10 C 7.239488 5.854311 6.192806 4.061826 2.083728 11 C 6.630827 4.036193 5.244419 3.802639 1.344332 12 C 4.115572 2.998299 5.823539 2.421510 1.448061 13 C 4.044316 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994127 5.875228 2.438096 3.848375 15 C 3.699415 3.806733 5.596526 2.956015 5.055244 16 C 1.735501 4.215460 7.167334 2.941680 4.272216 17 C 1.718857 6.326507 9.535128 4.993425 5.944996 18 C 2.540487 6.335482 8.796187 4.092159 5.346434 19 C 8.188873 11.555025 12.284590 7.989977 9.143639 20 C 3.985440 7.619120 9.500131 4.767174 6.045202 21 C 4.700885 8.698764 10.849457 6.083511 7.030359 22 C 6.073394 9.922634 11.649529 6.968629 7.932992 23 C 6.759391 10.193010 11.238589 6.773087 7.976206 24 C 6.291679 9.294171 9.942421 5.621200 7.122099 25 C 4.977404 7.978165 9.001777 4.486760 6.107301 26 C 5.270894 2.370839 3.620097 2.358620 3.018030 27 C 6.426834 3.619339 2.345802 2.651700 3.659310 28 C 7.588973 4.071502 1.345109 4.034665 4.673408 29 C 7.831935 3.614321 2.348999 4.945556 5.146966 30 C 6.918245 2.344078 3.605030 4.794922 4.710628 31 C 5.604849 1.357648 4.059144 3.681562 3.682015 32 H 8.023358 6.928570 6.845264 4.787935 3.125688 33 H 6.819152 3.438975 5.032942 4.289837 2.133996 34 H 4.132124 4.774889 5.743794 0.976401 3.217465 35 H 2.844800 2.275910 6.218301 3.354301 4.120776 36 H 2.454512 7.238893 10.613587 6.056390 6.872997 37 H 4.424733 8.703092 11.371335 6.582714 7.281304 38 H 6.770799 10.780602 12.695076 7.988242 8.778705 39 H 7.115416 9.737830 9.787278 5.808062 7.447876 40 H 4.918449 7.365624 7.997160 3.640616 5.614350 41 H 6.570811 4.507722 2.585552 2.257605 3.774142 42 H 8.863661 4.503623 2.588884 5.988262 6.114441 43 H 7.352664 2.554187 4.505509 5.761390 5.438084 44 H 4.186747 2.294650 6.135002 3.358376 2.074482 45 H 3.531314 3.821050 6.767482 2.727197 2.041910 46 H 4.197122 4.643897 5.470886 2.616254 5.173629 47 H 3.436967 4.391508 6.571440 3.936281 5.960085 48 H 4.593349 3.476459 4.882476 3.361000 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430693 6.419217 0.000000 9 N 9.138713 11.217070 7.629186 0.000000 10 C 1.317411 1.358429 5.721570 9.899937 0.000000 11 C 2.201082 1.318472 5.658734 11.301931 2.086848 12 C 2.437044 3.602312 3.365579 10.023513 3.474633 13 C 3.303874 4.414918 2.970352 10.007224 4.296109 14 C 4.611635 5.898672 2.477255 10.047357 5.729760 15 C 5.740774 6.933440 3.180349 10.373108 6.783892 16 C 4.716227 6.434481 1.300156 8.886154 5.985924 17 C 6.047277 8.056245 2.302717 7.749957 7.359842 18 C 5.244112 7.367358 1.381575 6.857868 6.545391 19 C 8.212100 10.349641 6.489083 1.157180 9.059105 20 C 5.617464 7.852278 2.467263 5.384277 6.834046 21 C 6.519629 8.768012 3.729677 4.825832 7.691166 22 C 7.235658 9.480721 4.874556 3.504870 8.297485 23 C 7.158561 9.363124 5.087009 2.591484 8.126923 24 C 6.343882 8.507900 4.253810 3.506637 7.315579 25 C 5.520968 7.713540 2.875414 4.828102 6.628162 26 C 4.036652 4.379930 4.430535 11.347606 4.669420 27 C 4.412763 4.486479 5.193970 11.529021 4.795594 28 C 5.497101 5.065821 6.539955 12.845625 5.645965 29 C 6.187018 5.527430 7.208932 13.926438 6.320148 30 C 5.925674 5.437310 6.684403 13.786377 6.224657 31 C 4.917551 4.882560 5.358353 12.561329 5.447621 32 H 2.097935 2.150607 6.340542 9.595801 1.080922 33 H 3.229944 2.145013 6.156736 12.250689 3.146001 34 H 3.225624 5.004232 1.936116 8.158034 4.360087 35 H 5.091039 6.137953 3.317049 10.938858 6.149109 36 H 6.920432 8.950608 3.344906 7.700849 8.217593 37 H 6.888138 9.090801 4.065631 5.629528 8.084607 38 H 8.062825 10.287445 5.831196 3.485583 9.092072 39 H 6.602550 8.653168 4.894033 3.488954 7.453431 40 H 5.116745 7.204016 2.530381 5.641519 6.201958 41 H 4.204308 4.547551 4.946233 10.732409 4.596319 42 H 7.133399 6.252685 8.281700 14.929388 7.145005 43 H 6.718448 6.108096 7.438958 14.691276 6.991591 44 H 3.263189 3.959250 4.078603 10.953019 4.120608 45 H 2.518834 4.181064 2.755419 9.197184 3.744993 46 H 5.634517 6.954937 3.005697 9.655925 6.660080 47 H 6.637033 7.922936 3.472493 10.547981 7.742520 48 H 6.093252 6.951989 4.187376 11.338374 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386063 1.551853 0.000000 14 C 4.799591 2.545372 1.563388 0.000000 15 C 5.894688 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976356 2.526766 1.506824 2.481732 17 C 7.235553 4.807714 4.826250 3.916739 4.666127 18 C 6.679403 4.390975 4.277583 3.673320 4.351209 19 C 10.347896 8.952946 8.929091 8.921611 9.276481 20 C 7.381926 5.363317 5.288549 4.937792 5.488788 21 C 8.360674 6.397233 6.525868 6.143968 6.774988 22 C 9.231978 7.472132 7.590700 7.341194 7.891805 23 C 9.231213 7.661822 7.625745 7.539915 7.941474 24 C 8.353706 6.824249 6.600990 6.600315 6.883923 25 C 7.386349 5.632024 5.349039 5.240464 5.573474 26 C 3.311773 2.515201 1.525466 2.537185 2.999013 27 C 3.726361 3.582283 2.535855 3.621215 3.663820 28 C 4.387837 4.717550 3.805883 4.764233 4.654450 29 C 4.697805 5.074806 4.347837 5.118540 5.095039 30 C 4.370288 4.385467 3.844169 4.417122 4.637819 31 C 3.680524 3.103681 2.557370 3.122407 3.617492 32 H 3.130247 4.461069 5.222082 6.632735 7.633733 33 H 1.080404 2.863027 3.589619 4.877042 5.918835 34 H 4.372612 2.656775 1.930887 2.491870 3.088181 35 H 4.918780 2.740791 2.164122 1.091901 2.153851 36 H 8.159071 5.768761 5.885684 4.952572 5.662820 37 H 8.603205 6.548550 6.813741 6.306273 7.047983 38 H 10.065357 8.330669 8.550107 8.270615 8.869493 39 H 8.601628 7.280969 6.943162 7.076746 7.226769 40 H 6.842996 5.149064 4.636433 4.618227 4.802204 41 H 4.011849 3.827206 2.732013 3.865217 3.817214 42 H 5.528084 6.121650 5.430623 6.168659 6.058339 43 H 5.016730 5.061878 4.689568 5.088411 5.348851 44 H 2.727285 1.089852 2.184440 2.817565 4.228837 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067410 4.219745 2.781302 2.168488 1.091173 47 H 6.848256 4.712324 3.512176 2.172050 1.091955 48 H 5.883351 4.245271 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771968 2.452171 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541457 4.933463 3.763014 2.452833 2.418638 25 C 4.159885 3.753796 2.486926 3.718359 1.398057 26 C 3.869731 6.254618 5.764734 10.297682 6.772068 27 C 4.878537 7.245944 6.567121 10.543416 7.385567 28 C 6.128155 8.532913 7.915704 11.880053 8.763039 29 C 6.575904 8.988714 8.556735 12.921625 9.554520 30 C 5.869210 8.216291 7.963632 12.731327 9.095980 31 C 4.530111 6.858597 6.612025 11.486163 7.766590 32 H 6.769396 7.957465 7.055226 8.849018 7.132084 33 H 5.741944 7.651873 7.229651 11.267025 8.081228 34 H 2.453669 4.203955 3.189464 7.102000 3.792257 35 H 2.120113 4.265581 4.331562 9.799718 5.703173 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821012 2.742557 2.723921 4.582050 2.157933 38 H 6.859798 5.067314 4.644829 2.671891 3.401659 39 H 6.183455 5.870694 4.631868 2.673201 3.401298 40 H 3.782033 4.021501 2.685942 4.591382 2.147494 41 H 4.901568 7.150110 6.297525 9.789722 6.929753 42 H 7.639266 10.054100 9.632430 13.940131 10.624543 43 H 6.509122 8.770620 8.658550 13.618196 9.865810 44 H 3.392223 5.164194 5.014744 9.866653 6.127706 45 H 2.565413 3.951402 3.545401 8.112981 4.480154 46 H 2.769610 4.794711 4.199910 8.596286 5.102734 47 H 2.685564 4.465673 4.390917 9.442377 5.585105 48 H 3.436812 5.699351 5.407592 10.257385 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384538 0.000000 26 C 8.036382 9.076664 9.033587 7.932820 6.724860 27 C 8.709848 9.618326 9.377320 8.163400 7.079426 28 C 10.089983 11.000033 10.736939 9.502280 8.441046 29 C 10.843774 11.852807 11.716169 10.537022 9.395282 30 C 10.318857 11.426584 11.451806 10.367521 9.138398 31 C 8.964727 10.094994 10.179234 9.145894 7.886366 32 H 7.897530 8.335270 8.060542 7.304476 6.809406 33 H 9.087429 10.043639 10.100001 9.205227 8.157591 34 H 5.115447 6.004623 5.847301 4.733896 3.548362 35 H 6.797511 8.066115 8.394970 7.543252 6.170648 36 H 2.929041 4.246054 5.260262 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272951 9.067179 8.694536 7.427811 6.444731 42 H 11.920651 12.919033 12.754175 11.554691 10.434280 43 H 11.041186 12.201020 12.310012 11.272568 10.010978 44 H 7.082572 8.235370 8.546644 7.776976 6.547586 45 H 5.411744 6.506768 6.803288 6.090356 4.907101 46 H 6.456040 7.444755 7.324415 6.170452 4.939449 47 H 6.779984 7.937459 8.092168 7.129609 5.816500 48 H 7.837401 8.941961 8.944452 7.836931 6.554060 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640690 5.631295 6.456319 7.219607 7.227901 33 H 3.152499 3.658021 4.063063 4.065653 3.606342 34 H 3.200944 3.616458 4.999112 5.880342 5.636884 35 H 2.760879 4.035740 4.987514 5.043777 4.091854 36 H 7.308852 8.321399 9.603038 10.028550 9.212120 37 H 8.334592 9.148311 10.513940 11.153615 10.504616 38 H 10.052088 10.639362 12.022736 12.845415 12.372745 39 H 8.157820 8.204763 9.491560 10.619088 10.590785 40 H 5.910594 6.148783 7.488581 8.492689 8.328226 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966479 4.032638 45 H 3.460641 4.489142 5.708232 6.127470 5.420825 46 H 3.319633 3.649811 4.730413 5.436800 5.220579 47 H 4.009144 4.725442 5.636450 5.960559 5.409210 48 H 2.672754 3.194922 3.929410 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990321 4.953303 0.000000 35 H 2.825543 7.126422 4.792963 3.492462 0.000000 36 H 7.857257 8.765660 8.580865 5.244051 5.209954 37 H 9.128918 8.357916 9.264521 5.643318 6.806747 38 H 11.025894 9.087037 10.880660 7.026829 8.932866 39 H 9.444553 7.353067 9.478092 5.018063 8.082238 40 H 7.134451 6.451187 7.575105 2.764829 5.631667 41 H 3.363251 5.289473 4.212898 3.180143 4.519880 42 H 3.383837 8.000970 4.830054 6.932879 6.050253 43 H 2.132238 8.015220 4.114581 6.555059 4.560107 44 H 2.794215 5.157314 2.689427 3.641591 2.568130 45 H 4.096460 4.594614 3.789564 2.556015 3.026356 46 H 4.243854 7.403134 6.244656 2.663176 3.059891 47 H 4.431886 8.588545 6.842332 3.894741 2.516293 48 H 3.073293 7.889852 5.746786 3.763151 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316839 0.000000 38 H 4.709078 2.456950 0.000000 39 H 6.282009 4.950821 4.296449 0.000000 40 H 4.743446 4.291361 4.950475 2.471200 0.000000 41 H 8.226056 8.822734 10.110513 7.366489 5.468204 42 H 11.089895 12.235931 13.916782 11.595923 9.511517 43 H 9.717325 11.142945 13.115222 11.548847 9.243385 44 H 6.059876 7.092686 9.040024 8.291524 6.109642 45 H 4.859881 5.513299 7.323136 6.660766 4.598884 46 H 5.802631 6.887159 8.469297 6.397127 4.059709 47 H 5.352968 6.961980 8.866394 7.548752 5.158557 48 H 6.692628 8.111360 9.929691 8.104529 5.718458 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965375 4.506816 0.000000 45 H 4.571992 7.185128 6.065810 1.770809 0.000000 46 H 3.491030 6.391111 6.054261 4.763604 4.407400 47 H 4.894168 6.874337 5.987934 4.915780 4.826605 48 H 3.557144 5.135888 4.550706 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724356 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789771725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000002 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 488. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2434 621. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000324 0.000000151 -0.000000100 2 9 0.000000419 0.000000553 0.000000242 3 9 0.000000452 0.000000591 -0.000000054 4 8 0.000000271 -0.000000195 0.000000152 5 7 0.000000165 0.000000418 0.000000103 6 7 0.000000215 0.000000213 0.000001061 7 7 0.000000273 0.000000459 0.000001038 8 7 -0.000000480 0.000000229 -0.000000399 9 7 -0.000000642 -0.000001152 -0.000000796 10 6 0.000000472 -0.000001031 -0.000000032 11 6 0.000000068 -0.000000547 0.000000668 12 6 0.000000229 -0.000000425 0.000000076 13 6 -0.000000398 0.000000714 -0.000000003 14 6 0.000000226 0.000000348 0.000000067 15 6 -0.000000216 0.000000586 -0.000000133 16 6 0.000000556 -0.000000210 0.000000039 17 6 -0.000000267 -0.000000182 -0.000000435 18 6 -0.000000013 -0.000000330 -0.000000153 19 6 -0.000000199 -0.000001304 -0.000000260 20 6 -0.000000216 -0.000000469 -0.000000345 21 6 -0.000000249 -0.000000718 -0.000000416 22 6 -0.000000284 -0.000000926 -0.000000574 23 6 -0.000000420 -0.000000846 -0.000000484 24 6 -0.000000468 -0.000000588 -0.000000450 25 6 -0.000000177 -0.000000535 -0.000000377 26 6 0.000000090 0.000000437 0.000000202 27 6 0.000000405 0.000000357 0.000000019 28 6 -0.000000338 0.000000784 0.000000717 29 6 0.000000450 0.000000858 0.000000015 30 6 0.000000402 0.000000774 0.000000383 31 6 0.000000001 0.000000727 0.000000460 32 1 0.000000305 -0.000000338 0.000000563 33 1 0.000000421 0.000000368 0.000000605 34 1 0.000000036 -0.000000093 -0.000000053 35 1 -0.000000047 0.000000512 0.000000016 36 1 -0.000000185 -0.000000293 -0.000000280 37 1 -0.000000277 -0.000000704 -0.000000232 38 1 -0.000000387 -0.000001058 -0.000000373 39 1 -0.000000296 -0.000000701 -0.000000514 40 1 -0.000000187 -0.000000317 -0.000000363 41 1 0.000000012 0.000000398 -0.000000011 42 1 0.000000259 0.000000986 0.000000419 43 1 0.000000292 0.000000959 0.000000431 44 1 0.000000166 0.000000261 0.000000254 45 1 0.000000112 -0.000000027 0.000000286 46 1 -0.000000096 0.000000339 -0.000000329 47 1 -0.000000123 0.000000439 -0.000000377 48 1 -0.000000011 0.000000527 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000114 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= 6.00D-11 DEPred=-3.47D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00267 0.00305 0.00337 0.00387 0.00791 Eigenvalues --- 0.00941 0.00999 0.01212 0.01536 0.01644 Eigenvalues --- 0.01818 0.01896 0.02017 0.02106 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02220 0.02228 Eigenvalues --- 0.02233 0.02239 0.02252 0.02263 0.02272 Eigenvalues --- 0.02290 0.02298 0.02320 0.02362 0.02433 Eigenvalues --- 0.02458 0.02498 0.02692 0.03277 0.04288 Eigenvalues --- 0.04655 0.04973 0.05102 0.05283 0.05508 Eigenvalues --- 0.05608 0.06011 0.06650 0.06851 0.06911 Eigenvalues --- 0.07431 0.08438 0.08647 0.09479 0.12656 Eigenvalues --- 0.14361 0.15359 0.15836 0.15951 0.15977 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16020 0.16039 0.16248 0.17458 0.17750 Eigenvalues --- 0.18933 0.19327 0.20973 0.21960 0.22020 Eigenvalues --- 0.22685 0.23048 0.23351 0.23498 0.23816 Eigenvalues --- 0.24149 0.24575 0.24834 0.24971 0.25014 Eigenvalues --- 0.25066 0.25590 0.25855 0.26132 0.26576 Eigenvalues --- 0.28202 0.29432 0.29855 0.30375 0.31101 Eigenvalues --- 0.33007 0.33806 0.33983 0.34511 0.34658 Eigenvalues --- 0.34745 0.34971 0.35028 0.35423 0.35481 Eigenvalues --- 0.35532 0.35558 0.35578 0.35604 0.35666 Eigenvalues --- 0.35894 0.36009 0.36261 0.36294 0.36604 Eigenvalues --- 0.38702 0.40173 0.40479 0.42561 0.42682 Eigenvalues --- 0.43286 0.43507 0.45428 0.45922 0.46093 Eigenvalues --- 0.47057 0.47254 0.47459 0.47835 0.47882 Eigenvalues --- 0.48518 0.48884 0.49682 0.51136 0.51851 Eigenvalues --- 0.52686 0.53191 0.53899 0.55825 0.59786 Eigenvalues --- 0.65103 0.66897 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.32696622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51620 0.48380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.636470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976128 7.927287 6.670284 2 9 0 -1.999787 10.813973 2.821636 3 9 0 2.358004 9.390885 -0.063524 4 8 0 1.085918 8.421967 4.459207 5 7 0 1.126902 11.192026 5.092790 6 7 0 2.131382 10.913728 5.954351 7 7 0 2.718878 12.602333 4.577005 8 7 0 -0.490003 7.382028 6.489532 9 7 0 3.765234 4.253713 11.995082 10 6 0 3.058239 11.782606 5.605698 11 6 0 1.499035 12.197958 4.282330 12 6 0 -0.103103 10.428074 5.111494 13 6 0 -0.055681 9.191854 4.174609 14 6 0 -1.349048 8.335749 4.370747 15 6 0 -1.361797 7.112857 3.442866 16 6 0 -1.474877 7.878244 5.800912 17 6 0 -2.192337 7.232058 8.032928 18 6 0 -0.872886 7.015635 7.765427 19 6 0 2.983642 4.723191 11.282503 20 6 0 0.122263 6.433583 8.683380 21 6 0 -0.113938 6.374975 10.060935 22 6 0 0.817866 5.813086 10.915502 23 6 0 2.013631 5.304210 10.400049 24 6 0 2.264791 5.365256 9.026977 25 6 0 1.323960 5.926316 8.180223 26 6 0 0.064279 9.651574 2.725019 27 6 0 1.173763 9.302392 1.959477 28 6 0 1.274982 9.743796 0.651906 29 6 0 0.308100 10.531839 0.054440 30 6 0 -0.803973 10.887737 0.806868 31 6 0 -0.902305 10.445322 2.112527 32 1 0 4.010737 11.832300 6.114294 33 1 0 0.857117 12.599594 3.511679 34 1 0 0.928661 7.988722 5.319978 35 1 0 -2.207869 8.968098 4.136635 36 1 0 -2.742459 7.007149 8.933770 37 1 0 -1.027028 6.786730 10.475333 38 1 0 0.628502 5.773592 11.981775 39 1 0 3.192705 4.971301 8.629064 40 1 0 1.513631 5.968851 7.114988 41 1 0 1.952175 8.688749 2.391549 42 1 0 0.426755 10.856156 -0.972139 43 1 0 -1.595484 11.502492 0.395456 44 1 0 -0.928347 11.083136 4.832846 45 1 0 -0.246565 10.104544 6.141776 46 1 0 -0.475947 6.499780 3.616259 47 1 0 -2.249440 6.504233 3.627346 48 1 0 -1.371512 7.421329 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909001 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651214 4.233782 4.797093 0.000000 5 N 5.475570 3.882943 5.598865 2.841889 0.000000 6 N 5.959702 5.185597 6.211701 3.088256 1.352301 7 N 7.659698 5.342785 5.654921 4.489532 2.188467 8 N 2.551626 5.245108 7.422209 2.772583 4.368221 9 N 9.343157 12.665883 13.182595 9.019007 10.136204 10 C 7.239504 5.854304 6.192797 4.061821 2.083728 11 C 6.630841 4.036187 5.244419 3.802638 1.344331 12 C 4.115585 2.998296 5.823539 2.421511 1.448062 13 C 4.044322 2.870776 4.881317 1.406047 2.498449 14 C 2.846420 2.994127 5.875227 2.438096 3.848374 15 C 3.699404 3.806733 5.596526 2.956015 5.055244 16 C 1.735502 4.215462 7.167334 2.941679 4.272217 17 C 1.718857 6.326512 9.535128 4.993427 5.945007 18 C 2.540487 6.335483 8.796188 4.092159 5.346436 19 C 8.188874 11.555019 12.284589 7.989973 9.143624 20 C 3.985440 7.619118 9.500131 4.767173 6.045198 21 C 4.700885 8.698769 10.849464 6.083517 7.030372 22 C 6.073394 9.922636 11.649535 6.968633 7.932999 23 C 6.759392 10.193005 11.238588 6.773084 7.976194 24 C 6.291680 9.294160 9.942414 5.621188 7.122069 25 C 4.977405 7.978154 9.001769 4.486747 6.107272 26 C 5.270897 2.370839 3.620097 2.358620 3.018029 27 C 6.426836 3.619339 2.345802 2.651701 3.659312 28 C 7.588974 4.071502 1.345110 4.034665 4.673409 29 C 7.831937 3.614321 2.348999 4.945557 5.146965 30 C 6.918249 2.344078 3.605030 4.794922 4.710625 31 C 5.604854 1.357647 4.059144 3.681562 3.682012 32 H 8.023375 6.928563 6.845252 4.787928 3.125689 33 H 6.819165 3.438969 5.032946 4.289839 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217463 35 H 2.844800 2.275912 6.218301 3.354302 4.120774 36 H 2.454511 7.238899 10.613587 6.056393 6.873011 37 H 4.424733 8.703104 11.371348 6.582728 7.281333 38 H 6.770798 10.780607 12.695086 7.988251 8.778721 39 H 7.115418 9.737813 9.787264 5.808042 7.447832 40 H 4.918452 7.365608 7.997144 3.640589 5.614303 41 H 6.570812 4.507722 2.585551 2.257606 3.774145 42 H 8.863663 4.503623 2.588884 5.988263 6.114440 43 H 7.352669 2.554187 4.505509 5.761391 5.438080 44 H 4.186762 2.294645 6.135002 3.358376 2.074482 45 H 3.531330 3.821048 6.767483 2.727199 2.041910 46 H 4.197111 4.643897 5.470884 2.616254 5.173629 47 H 3.436950 4.391510 6.571440 3.936281 5.960085 48 H 4.593340 3.476460 4.882476 3.361001 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430686 6.419210 0.000000 9 N 9.138692 11.217049 7.629186 0.000000 10 C 1.317411 1.358429 5.721562 9.899914 0.000000 11 C 2.201082 1.318472 5.658727 11.301912 2.086848 12 C 2.437045 3.602312 3.365573 10.023500 3.474633 13 C 3.303873 4.414914 2.970349 10.007218 4.296104 14 C 4.611634 5.898669 2.477255 10.047357 5.729756 15 C 5.740773 6.933435 3.180354 10.373117 6.783887 16 C 4.716228 6.434481 1.300156 8.886154 5.985924 17 C 6.047290 8.056258 2.302716 7.749959 7.359856 18 C 5.244115 7.367360 1.381575 6.857868 6.545394 19 C 8.212082 10.349622 6.489083 1.157180 9.059085 20 C 5.617459 7.852273 2.467263 5.384277 6.834041 21 C 6.519645 8.768028 3.729678 4.825832 7.691184 22 C 7.235667 9.480731 4.874557 3.504871 8.297497 23 C 7.158546 9.363109 5.087009 2.591484 8.126907 24 C 6.343845 8.507863 4.253809 3.506637 7.315538 25 C 5.520934 7.713506 2.875413 4.828102 6.628124 26 C 4.036649 4.379923 4.430533 11.347601 4.669412 27 C 4.412761 4.486473 5.193969 11.529018 4.795585 28 C 5.497098 5.065814 6.539954 12.845622 5.645955 29 C 6.187015 5.527421 7.208931 13.926434 6.320138 30 C 5.925669 5.437301 6.684402 13.786371 6.224647 31 C 4.917547 4.882552 5.358352 12.561323 5.447612 32 H 2.097936 2.150607 6.340535 9.595776 1.080922 33 H 3.229944 2.145012 6.156731 12.250673 3.146001 34 H 3.225620 5.004228 1.936115 8.158030 4.360079 35 H 5.091038 6.137949 3.317048 10.938856 6.149105 36 H 6.920450 8.950625 3.344906 7.700851 8.217612 37 H 6.888174 9.090837 4.065634 5.629528 8.084647 38 H 8.062846 10.287468 5.831197 3.485584 9.092097 39 H 6.602494 8.653112 4.894031 3.488953 7.453368 40 H 5.116688 7.203962 2.530378 5.641519 6.201896 41 H 4.204307 4.547547 4.946233 10.732407 4.596311 42 H 7.133396 6.252676 8.281700 14.929384 7.144995 43 H 6.718444 6.108086 7.438956 14.691270 6.991582 44 H 3.263191 3.959250 4.078597 10.953007 4.120610 45 H 2.518836 4.181065 2.755411 9.197171 3.744996 46 H 5.634516 6.954933 3.005704 9.655936 6.660074 47 H 6.637032 7.922932 3.472499 10.547992 7.742516 48 H 6.093252 6.951985 4.187381 11.338383 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459869 2.976356 2.526767 1.506824 2.481731 17 C 7.235563 4.807723 4.826254 3.916739 4.666120 18 C 6.679404 4.390976 4.277584 3.673320 4.351209 19 C 10.347880 8.952935 8.929087 8.921611 9.276490 20 C 7.381921 5.363312 5.288547 4.937792 5.488792 21 C 8.360687 6.397242 6.525874 6.143970 6.774988 22 C 9.231985 7.472135 7.590704 7.341196 7.891807 23 C 9.231200 7.661812 7.625741 7.539915 7.941481 24 C 8.353674 6.824226 6.600979 6.600314 6.883934 25 C 7.386319 5.632001 5.349027 5.240463 5.573484 26 C 3.311770 2.515200 1.525465 2.537185 2.999013 27 C 3.726359 3.582284 2.535855 3.621214 3.663819 28 C 4.387834 4.717550 3.805883 4.764232 4.654450 29 C 4.697801 5.074805 4.347837 5.118540 5.095039 30 C 4.370281 4.385465 3.844169 4.417123 4.637819 31 C 3.680518 3.103679 2.557369 3.122408 3.617493 32 H 3.130246 4.461069 5.222077 6.632731 7.633728 33 H 1.080404 2.863027 3.589619 4.877041 5.918834 34 H 4.372609 2.656773 1.930887 2.491872 3.088185 35 H 4.918776 2.740789 2.164122 1.091901 2.153851 36 H 8.159085 5.768772 5.885689 4.952571 5.662812 37 H 8.603236 6.548572 6.813755 6.306277 7.047980 38 H 10.065374 8.330680 8.550115 8.270617 8.869493 39 H 8.601580 7.280936 6.943144 7.076743 7.226784 40 H 6.842948 5.149028 4.636412 4.618224 4.802220 41 H 4.011849 3.827207 2.732014 3.865217 3.817213 42 H 5.528080 6.121650 5.430623 6.168659 6.058339 43 H 5.016723 5.061876 4.689567 5.088411 5.348852 44 H 2.727284 1.089853 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180676 46 H 6.067408 4.219743 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172050 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933465 3.763015 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869731 6.254620 5.764734 10.297678 6.772067 27 C 4.878536 7.245945 6.567121 10.543413 7.385566 28 C 6.128155 8.532914 7.915704 11.880050 8.763038 29 C 6.575904 8.988716 8.556736 12.921622 9.554519 30 C 5.869210 8.216293 7.963633 12.731322 9.095979 31 C 4.530111 6.858600 6.612026 11.486158 7.766588 32 H 6.769397 7.957482 7.055230 8.848997 7.132081 33 H 5.741944 7.651882 7.229652 11.267011 8.081224 34 H 2.453670 4.203958 3.189465 7.101996 3.792255 35 H 2.120113 4.265580 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821014 2.742554 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183453 5.870696 4.631868 2.673201 3.401298 40 H 3.782031 4.021505 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789721 6.929753 42 H 7.639266 10.054102 9.632431 13.940129 10.624543 43 H 6.509122 8.770622 8.658551 13.618190 9.865808 44 H 3.392223 5.164204 5.014745 9.866643 6.127702 45 H 2.565414 3.951413 3.545403 8.112969 4.480150 46 H 2.769609 4.794704 4.199911 8.596297 5.102739 47 H 2.685562 4.465662 4.390916 9.442387 5.585109 48 H 3.436812 5.699345 5.407592 10.257393 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036388 9.076667 9.033584 7.932809 6.724849 27 C 8.709855 9.618331 9.377318 8.163391 7.079416 28 C 10.089989 11.000038 10.736937 9.502271 8.441037 29 C 10.843781 11.852812 11.716167 10.537013 9.395274 30 C 10.318862 11.426588 11.451802 10.367511 9.138389 31 C 8.964732 10.094997 10.179230 9.145884 7.886355 32 H 7.897551 8.335284 8.060526 7.304431 6.809367 33 H 9.087441 10.043645 10.099989 9.205200 8.157566 34 H 5.115453 6.004627 5.847297 4.733884 3.548349 35 H 6.797512 8.066115 8.394969 7.543249 6.170645 36 H 2.929038 4.246052 5.260263 5.270394 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272959 9.067186 8.694536 7.427802 6.444721 42 H 11.920657 12.919037 12.754174 11.554682 10.434272 43 H 11.041191 12.201023 12.310008 11.272557 10.010968 44 H 7.082581 8.235374 8.546635 7.776955 6.547566 45 H 5.411754 6.506772 6.803277 6.090333 4.907077 46 H 6.456041 7.444759 7.324424 6.170467 4.939463 47 H 6.779980 7.937459 8.092177 7.129626 5.816516 48 H 7.837401 8.941964 8.944460 7.836941 6.554069 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631284 6.456306 7.219595 7.227890 33 H 3.152499 3.658023 4.063065 4.065653 3.606338 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035741 4.987514 5.043778 4.091855 36 H 7.308855 8.321400 9.603039 10.028552 9.212124 37 H 8.334605 9.148324 10.513953 11.153628 10.504628 38 H 10.052096 10.639371 12.022745 12.845424 12.372752 39 H 8.157803 8.204747 9.491545 10.619073 10.590769 40 H 5.910575 6.148764 7.488564 8.492674 8.328211 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319632 3.649809 4.730411 5.436800 5.220579 47 H 4.009145 4.725442 5.636450 5.960561 5.409212 48 H 2.672756 3.194923 3.929411 4.240295 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990313 4.953302 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857261 8.765683 8.580878 5.244054 5.209954 37 H 9.128930 8.357961 9.264549 5.643331 6.806750 38 H 11.025901 9.087067 10.880675 7.026837 8.932866 39 H 9.444536 7.352996 9.478051 5.018045 8.082234 40 H 7.134434 6.451121 7.575064 2.764801 5.631663 41 H 3.363251 5.289463 4.212902 3.180144 4.519881 42 H 3.383837 8.000958 4.830053 6.932880 6.050254 43 H 2.132238 8.015210 4.114575 6.555060 4.560108 44 H 2.794212 5.157316 2.689425 3.641590 2.568126 45 H 4.096458 4.594618 3.789564 2.556015 3.026354 46 H 4.243853 7.403127 6.244656 2.663180 3.059891 47 H 4.431888 8.588540 6.842331 3.894744 2.516294 48 H 3.073295 7.889846 5.746787 3.763156 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316831 0.000000 38 H 4.709074 2.456949 0.000000 39 H 6.282014 4.950821 4.296449 0.000000 40 H 4.743451 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822748 10.110523 7.366473 5.468184 42 H 11.089897 12.235944 13.916791 11.595909 9.511502 43 H 9.717329 11.142956 13.115228 11.548832 9.243370 44 H 6.059889 7.092708 9.040035 8.291494 6.109610 45 H 4.859895 5.513323 7.323147 6.660733 4.598846 46 H 5.802622 6.887156 8.469298 6.397145 4.059730 47 H 5.352955 6.961969 8.866390 7.548775 5.158583 48 H 6.692620 8.111359 9.929692 8.104542 5.718472 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965373 4.506812 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491029 6.391110 6.054260 4.763602 4.407400 47 H 4.894168 6.874338 5.987935 4.915778 4.826604 48 H 3.557144 5.135889 4.550708 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793829578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2243 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000050 0.000000099 -0.000000152 2 9 0.000000190 0.000000619 0.000000329 3 9 0.000000147 0.000000699 0.000000201 4 8 0.000000005 0.000000101 -0.000000002 5 7 0.000000239 -0.000000075 0.000000475 6 7 0.000000214 -0.000000280 0.000000402 7 7 0.000000357 -0.000000098 0.000000681 8 7 -0.000000075 -0.000000146 -0.000000197 9 7 -0.000000500 -0.000001289 -0.000000610 10 6 0.000000232 -0.000000146 0.000000559 11 6 0.000000335 0.000000167 0.000000525 12 6 0.000000138 0.000000162 0.000000280 13 6 0.000000101 0.000000127 0.000000134 14 6 0.000000006 0.000000338 -0.000000081 15 6 -0.000000110 0.000000414 -0.000000283 16 6 -0.000000146 0.000000143 -0.000000205 17 6 -0.000000030 -0.000000189 -0.000000269 18 6 -0.000000257 -0.000000302 -0.000000052 19 6 -0.000000245 -0.000001215 -0.000000389 20 6 -0.000000225 -0.000000459 -0.000000430 21 6 -0.000000261 -0.000000664 -0.000000354 22 6 -0.000000499 -0.000000786 -0.000000331 23 6 -0.000000381 -0.000000886 -0.000000540 24 6 -0.000000313 -0.000000724 -0.000000616 25 6 -0.000000320 -0.000000477 -0.000000367 26 6 0.000000141 0.000000453 0.000000164 27 6 0.000000086 0.000000477 0.000000204 28 6 0.000000268 0.000000670 0.000000095 29 6 0.000000234 0.000000841 0.000000341 30 6 0.000000243 0.000000815 0.000000384 31 6 0.000000299 0.000000595 0.000000169 32 1 0.000000251 -0.000000411 0.000000599 33 1 0.000000379 0.000000250 0.000000651 34 1 -0.000000049 0.000000010 -0.000000112 35 1 0.000000079 0.000000400 0.000000042 36 1 -0.000000194 -0.000000265 -0.000000305 37 1 -0.000000209 -0.000000651 -0.000000283 38 1 -0.000000328 -0.000001016 -0.000000395 39 1 -0.000000337 -0.000000764 -0.000000498 40 1 -0.000000235 -0.000000390 -0.000000355 41 1 0.000000081 0.000000339 0.000000067 42 1 0.000000319 0.000000987 0.000000355 43 1 0.000000344 0.000000932 0.000000426 44 1 0.000000230 0.000000186 0.000000405 45 1 0.000000115 -0.000000065 0.000000217 46 1 -0.000000120 0.000000355 -0.000000322 47 1 -0.000000116 0.000000509 -0.000000361 48 1 -0.000000035 0.000000614 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 50 DE= -3.09D-11 DEPred=-3.64D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00299 0.00365 0.00502 0.00758 Eigenvalues --- 0.00897 0.01010 0.01202 0.01534 0.01650 Eigenvalues --- 0.01817 0.01892 0.02009 0.02103 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02219 0.02227 Eigenvalues --- 0.02234 0.02240 0.02253 0.02263 0.02273 Eigenvalues --- 0.02291 0.02299 0.02317 0.02347 0.02433 Eigenvalues --- 0.02459 0.02497 0.02664 0.03270 0.04387 Eigenvalues --- 0.04639 0.04849 0.05066 0.05335 0.05513 Eigenvalues --- 0.05613 0.05999 0.06658 0.06756 0.07019 Eigenvalues --- 0.07719 0.08448 0.08637 0.09510 0.12698 Eigenvalues --- 0.14556 0.15545 0.15824 0.15944 0.15976 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16019 0.16039 0.16272 0.17406 0.17800 Eigenvalues --- 0.18998 0.19335 0.21121 0.21998 0.22155 Eigenvalues --- 0.22957 0.23164 0.23235 0.23563 0.23821 Eigenvalues --- 0.24151 0.24607 0.24848 0.24981 0.25026 Eigenvalues --- 0.25082 0.25595 0.25914 0.26257 0.26901 Eigenvalues --- 0.28069 0.29459 0.29887 0.30343 0.30877 Eigenvalues --- 0.33025 0.33688 0.34032 0.34510 0.34668 Eigenvalues --- 0.34741 0.34949 0.35040 0.35469 0.35483 Eigenvalues --- 0.35533 0.35567 0.35581 0.35607 0.35668 Eigenvalues --- 0.35887 0.36002 0.36248 0.36269 0.36794 Eigenvalues --- 0.38724 0.40192 0.40714 0.42621 0.42729 Eigenvalues --- 0.43325 0.43600 0.45690 0.46090 0.46141 Eigenvalues --- 0.47051 0.47271 0.47476 0.47796 0.48005 Eigenvalues --- 0.48514 0.49012 0.49978 0.51186 0.51908 Eigenvalues --- 0.52683 0.53155 0.53889 0.55786 0.59853 Eigenvalues --- 0.64989 0.66912 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.01021145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33254868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.537739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976117 7.927314 6.670293 2 9 0 -1.999794 10.813958 2.821626 3 9 0 2.358016 9.390895 -0.063518 4 8 0 1.085923 8.421978 4.459212 5 7 0 1.126889 11.192037 5.092789 6 7 0 2.131367 10.913748 5.954356 7 7 0 2.718856 12.602359 4.577014 8 7 0 -0.490001 7.382020 6.489529 9 7 0 3.765223 4.253672 11.995071 10 6 0 3.058217 11.782637 5.605711 11 6 0 1.499019 12.197973 4.282332 12 6 0 -0.103111 10.428079 5.111491 13 6 0 -0.055679 9.191856 4.174609 14 6 0 -1.349041 8.335744 4.370745 15 6 0 -1.361779 7.112848 3.442868 16 6 0 -1.474873 7.878246 5.800912 17 6 0 -2.192326 7.232085 8.032938 18 6 0 -0.872880 7.015642 7.765429 19 6 0 2.983634 4.723159 11.282494 20 6 0 0.122266 6.433581 8.683379 21 6 0 -0.113917 6.375008 10.060939 22 6 0 0.817884 5.813109 10.915503 23 6 0 2.013627 5.304189 10.400043 24 6 0 2.264769 5.365200 9.026966 25 6 0 1.323941 5.926271 8.180215 26 6 0 0.064281 9.651573 2.725017 27 6 0 1.173770 9.302398 1.959480 28 6 0 1.274990 9.743799 0.651907 29 6 0 0.308103 10.531833 0.054437 30 6 0 -0.803975 10.887724 0.806861 31 6 0 -0.902307 10.445312 2.112521 32 1 0 4.010712 11.832340 6.114313 33 1 0 0.857101 12.599602 3.511677 34 1 0 0.928664 7.988728 5.319980 35 1 0 -2.207866 8.968086 4.136626 36 1 0 -2.742445 7.007189 8.933785 37 1 0 -1.026988 6.786798 10.475341 38 1 0 0.628535 5.773642 11.981781 39 1 0 3.192665 4.971211 8.629047 40 1 0 1.513596 5.968780 7.114976 41 1 0 1.952186 8.688762 2.391557 42 1 0 0.426759 10.856148 -0.972143 43 1 0 -1.595489 11.502473 0.395445 44 1 0 -0.928358 11.083135 4.832841 45 1 0 -0.246573 10.104550 6.141773 46 1 0 -0.475926 6.499777 3.616268 47 1 0 -2.249418 6.504219 3.627347 48 1 0 -1.371491 7.421317 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908987 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651209 4.233781 4.797093 0.000000 5 N 5.475545 3.882947 5.598865 2.841888 0.000000 6 N 5.959677 5.185600 6.211703 3.088257 1.352301 7 N 7.659672 5.342792 5.654930 4.489536 2.188467 8 N 2.551626 5.245111 7.422210 2.772586 4.368231 9 N 9.343156 12.665894 13.182597 9.019013 10.136233 10 C 7.239478 5.854310 6.192807 4.061827 2.083728 11 C 6.630816 4.036193 5.244423 3.802641 1.344332 12 C 4.115563 2.998298 5.823539 2.421510 1.448061 13 C 4.044313 2.870777 4.881317 1.406046 2.498449 14 C 2.846421 2.994126 5.875228 2.438096 3.848375 15 C 3.699421 3.806734 5.596527 2.956014 5.055244 16 C 1.735501 4.215459 7.167334 2.941680 4.272215 17 C 1.718857 6.326504 9.535128 4.993424 5.944988 18 C 2.540487 6.335481 8.796188 4.092158 5.346434 19 C 8.188873 11.555028 12.284590 7.989978 9.143650 20 C 3.985440 7.619120 9.500131 4.767174 6.045205 21 C 4.700885 8.698762 10.849454 6.083507 7.030355 22 C 6.073394 9.922633 11.649526 6.968626 7.932991 23 C 6.759391 10.193013 11.238589 6.773088 7.976215 24 C 6.291678 9.294176 9.942425 5.621205 7.122117 25 C 4.977403 7.978169 9.001781 4.486766 6.107317 26 C 5.270891 2.370839 3.620097 2.358620 3.018031 27 C 6.426833 3.619339 2.345802 2.651701 3.659312 28 C 7.588972 4.071502 1.345109 4.034665 4.673410 29 C 7.831933 3.614321 2.348999 4.945557 5.146967 30 C 6.918241 2.344078 3.605030 4.794922 4.710629 31 C 5.604845 1.357648 4.059144 3.681562 3.682015 32 H 8.023348 6.928569 6.845265 4.787935 3.125689 33 H 6.819142 3.438975 5.032948 4.289840 2.133996 34 H 4.132122 4.774889 5.743794 0.976401 3.217468 35 H 2.844799 2.275909 6.218300 3.354302 4.120777 36 H 2.454512 7.238889 10.613586 6.056388 6.872987 37 H 4.424734 8.703088 11.371329 6.582707 7.281291 38 H 6.770799 10.780600 12.695071 7.988237 8.778700 39 H 7.115416 9.737837 9.787284 5.808071 7.447901 40 H 4.918448 7.365631 7.997168 3.640628 5.614375 41 H 6.570811 4.507722 2.585552 2.257605 3.774143 42 H 8.863659 4.503623 2.588883 5.988263 6.114442 43 H 7.352660 2.554187 4.505509 5.761391 5.438084 44 H 4.186736 2.294649 6.135003 3.358376 2.074482 45 H 3.531302 3.821050 6.767482 2.727197 2.041910 46 H 4.197128 4.643898 5.470888 2.616253 5.173629 47 H 3.436977 4.391509 6.571441 3.936280 5.960085 48 H 4.593355 3.476461 4.882476 3.360998 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430697 6.419222 0.000000 9 N 9.138727 11.217087 7.629186 0.000000 10 C 1.317411 1.358429 5.721574 9.899954 0.000000 11 C 2.201082 1.318472 5.658738 11.301945 2.086848 12 C 2.437045 3.602312 3.365583 10.023522 3.474633 13 C 3.303874 4.414918 2.970353 10.007227 4.296109 14 C 4.611635 5.898673 2.477254 10.047356 5.729759 15 C 5.740773 6.933441 3.180345 10.373100 6.783891 16 C 4.716226 6.434480 1.300156 8.886154 5.985923 17 C 6.047269 8.056237 2.302717 7.749957 7.359834 18 C 5.244112 7.367358 1.381575 6.857868 6.545391 19 C 8.212114 10.349656 6.489083 1.157180 9.059120 20 C 5.617468 7.852282 2.467263 5.384277 6.834051 21 C 6.519623 8.768007 3.729676 4.825833 7.691160 22 C 7.235658 9.480720 4.874556 3.504871 8.297485 23 C 7.158572 9.363136 5.087008 2.591484 8.126935 24 C 6.343904 8.507922 4.253810 3.506637 7.315603 25 C 5.520988 7.713559 2.875415 4.828102 6.628183 26 C 4.036652 4.379931 4.430536 11.347608 4.669420 27 C 4.412763 4.486482 5.193971 11.529023 4.795595 28 C 5.497101 5.065824 6.539956 12.845626 5.645966 29 C 6.187018 5.527432 7.208932 13.926440 6.320149 30 C 5.925674 5.437311 6.684404 13.786379 6.224657 31 C 4.917551 4.882561 5.358354 12.561332 5.447620 32 H 2.097935 2.150607 6.340547 9.595821 1.080922 33 H 3.229944 2.145013 6.156740 12.250702 3.146001 34 H 3.225627 5.004236 1.936117 8.158036 4.360090 35 H 5.091040 6.137953 3.317049 10.938859 6.149109 36 H 6.920423 8.950597 3.344906 7.700849 8.217583 37 H 6.888123 9.090785 4.065630 5.629529 8.084591 38 H 8.062819 10.287439 5.831195 3.485584 9.092065 39 H 6.602581 8.653202 4.894034 3.488954 7.453467 40 H 5.116776 7.204046 2.530382 5.641520 6.201989 41 H 4.204308 4.547554 4.946233 10.732410 4.596319 42 H 7.133400 6.252687 8.281700 14.929389 7.145006 43 H 6.718448 6.108096 7.438958 14.691279 6.991591 44 H 3.263190 3.959250 4.078606 10.953028 4.120609 45 H 2.518834 4.181064 2.755423 9.197194 3.744994 46 H 5.634516 6.954938 3.005691 9.655914 6.660079 47 H 6.637032 7.922937 3.472488 10.547970 7.742520 48 H 6.093252 6.951991 4.187372 11.338366 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799592 2.545371 1.563389 0.000000 15 C 5.894689 3.919095 2.561955 1.535120 0.000000 16 C 5.459868 2.976354 2.526766 1.506824 2.481732 17 C 7.235545 4.807707 4.826248 3.916740 4.666129 18 C 6.679403 4.390974 4.277583 3.673320 4.351207 19 C 10.347908 8.952954 8.929094 8.921610 9.276473 20 C 7.381929 5.363319 5.288550 4.937791 5.488784 21 C 8.360669 6.397229 6.525865 6.143967 6.774985 22 C 9.231977 7.472131 7.590699 7.341193 7.891801 23 C 9.231223 7.661828 7.625747 7.539914 7.941467 24 C 8.353725 6.824261 6.600996 6.600314 6.883913 25 C 7.386365 5.632035 5.349045 5.240464 5.573465 26 C 3.311775 2.515201 1.525466 2.537185 2.999014 27 C 3.726364 3.582284 2.535855 3.621215 3.663820 28 C 4.387841 4.717551 3.805883 4.764233 4.654451 29 C 4.697808 5.074806 4.347837 5.118540 5.095040 30 C 4.370289 4.385467 3.844169 4.417122 4.637820 31 C 3.680526 3.103681 2.557369 3.122407 3.617493 32 H 3.130247 4.461069 5.222082 6.632734 7.633733 33 H 1.080404 2.863027 3.589621 4.877043 5.918838 34 H 4.372615 2.656776 1.930887 2.491869 3.088178 35 H 4.918780 2.740791 2.164122 1.091901 2.153851 36 H 8.159061 5.768753 5.885681 4.952572 5.662824 37 H 8.603191 6.548540 6.813735 6.306271 7.047983 38 H 10.065351 8.330665 8.550104 8.270613 8.869490 39 H 8.601655 7.280986 6.943170 7.076745 7.226757 40 H 6.843021 5.149082 4.636443 4.618227 4.802192 41 H 4.011852 3.827206 2.732013 3.865218 3.817214 42 H 5.528087 6.121650 5.430623 6.168659 6.058340 43 H 5.016731 5.061878 4.689568 5.088410 5.348852 44 H 2.727285 1.089852 2.184440 2.817564 4.228837 45 H 3.299551 1.089373 2.176967 2.735078 4.180676 46 H 6.067412 4.219744 2.781302 2.168488 1.091173 47 H 6.848257 4.712324 3.512176 2.172050 1.091955 48 H 5.883353 4.245271 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700696 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718024 3.027731 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452172 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541456 4.933462 3.763014 2.452834 2.418638 25 C 4.159885 3.753796 2.486926 3.718359 1.398057 26 C 3.869731 6.254616 5.764733 10.297684 6.772069 27 C 4.878537 7.245943 6.567121 10.543417 7.385567 28 C 6.128155 8.532913 7.915704 11.880053 8.763039 29 C 6.575903 8.988713 8.556735 12.921627 9.554520 30 C 5.869209 8.216289 7.963632 12.731329 9.095980 31 C 4.530110 6.858594 6.612025 11.486165 7.766590 32 H 6.769395 7.957458 7.055227 8.849036 7.132090 33 H 5.741943 7.651865 7.229651 11.267036 8.081231 34 H 2.453669 4.203954 3.189463 7.102001 3.792257 35 H 2.120113 4.265581 4.331562 9.799719 5.703174 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821011 2.742559 2.723921 4.582051 2.157933 38 H 6.859797 5.067315 4.644829 2.671892 3.401659 39 H 6.183455 5.870693 4.631868 2.673201 3.401298 40 H 3.782033 4.021500 2.685941 4.591382 2.147494 41 H 4.901568 7.150109 6.297525 9.789722 6.929753 42 H 7.639266 10.054099 9.632430 13.940132 10.624543 43 H 6.509120 8.770617 8.658549 13.618198 9.865810 44 H 3.392220 5.164187 5.014743 9.866662 6.127709 45 H 2.565411 3.951393 3.545401 8.112990 4.480158 46 H 2.769610 4.794713 4.199907 8.596275 5.102728 47 H 2.685564 4.465678 4.390915 9.442367 5.585100 48 H 3.436813 5.699353 5.407590 10.257377 6.537264 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420883 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036379 9.076662 9.033589 7.932824 6.724864 27 C 8.709845 9.618324 9.377321 8.163404 7.079430 28 C 10.089980 11.000030 10.736940 9.502284 8.441050 29 C 10.843772 11.852805 11.716170 10.537026 9.395286 30 C 10.318854 11.426583 11.451807 10.367525 9.138402 31 C 8.964725 10.094992 10.179236 9.145899 7.886370 32 H 7.897524 8.335269 8.060557 7.304503 6.809430 33 H 9.087425 10.043638 10.100010 9.205244 8.157606 34 H 5.115443 6.004621 5.847301 4.733901 3.548368 35 H 6.797511 8.066115 8.394971 7.543253 6.170649 36 H 2.929043 4.246055 5.260261 5.270389 4.274547 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867098 3.402391 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272948 9.067176 8.694537 7.427815 6.444735 42 H 11.920648 12.919030 12.754176 11.554694 10.434283 43 H 11.041184 12.201019 12.310013 11.272571 10.010981 44 H 7.082570 8.235370 8.546651 7.776987 6.547596 45 H 5.411741 6.506768 6.803295 6.090370 4.907115 46 H 6.456036 7.444749 7.324405 6.170439 4.939437 47 H 6.779983 7.937455 8.092159 7.129595 5.816487 48 H 7.837398 8.941956 8.944445 7.836922 6.554051 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640690 5.631295 6.456319 7.219607 7.227901 33 H 3.152503 3.658026 4.063069 4.065658 3.606346 34 H 3.200944 3.616458 4.999112 5.880342 5.636884 35 H 2.760878 4.035739 4.987513 5.043776 4.091853 36 H 7.308849 8.321398 9.603037 10.028548 9.212118 37 H 8.334587 9.148305 10.513934 11.153610 10.504611 38 H 10.052085 10.639357 12.022732 12.845411 12.372742 39 H 8.157828 8.204770 9.491567 10.619094 10.590791 40 H 5.910603 6.148791 7.488589 8.492696 8.328233 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966479 4.032638 45 H 3.460641 4.489142 5.708233 6.127471 5.420825 46 H 3.319634 3.649812 4.730414 5.436802 5.220581 47 H 4.009145 4.725442 5.636451 5.960560 5.409211 48 H 2.672755 3.194922 3.929411 4.240295 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113539 4.160248 0.000000 34 H 4.435658 4.990324 4.953306 0.000000 35 H 2.825541 7.126423 4.792963 3.492461 0.000000 36 H 7.857254 8.765651 8.580855 5.244049 5.209954 37 H 9.128913 8.357900 9.264508 5.643311 6.806746 38 H 11.025891 9.087030 10.880654 7.026825 8.932866 39 H 9.444560 7.353107 9.478117 5.018071 8.082239 40 H 7.134458 6.451221 7.575128 2.764841 5.631668 41 H 3.363251 5.289473 4.212903 3.180143 4.519880 42 H 3.383837 8.000970 4.830059 6.932879 6.050252 43 H 2.132238 8.015220 4.114583 6.555059 4.560106 44 H 2.794215 5.157314 2.689426 3.641592 2.568129 45 H 4.096459 4.594615 3.789563 2.556018 3.026356 46 H 4.243855 7.403132 6.244659 2.663171 3.059891 47 H 4.431887 8.588545 6.842334 3.894738 2.516293 48 H 3.073295 7.889851 5.746790 3.763148 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316843 0.000000 38 H 4.709079 2.456950 0.000000 39 H 6.282007 4.950822 4.296450 0.000000 40 H 4.743443 4.291361 4.950475 2.471200 0.000000 41 H 8.226056 8.822728 10.110508 7.366496 5.468213 42 H 11.089894 12.235926 13.916778 11.595929 9.511523 43 H 9.717322 11.142940 13.115219 11.548854 9.243391 44 H 6.059868 7.092677 9.040021 8.291540 6.109658 45 H 4.859872 5.513288 7.323132 6.660785 4.598904 46 H 5.802634 6.887157 8.469292 6.397111 4.059694 47 H 5.352975 6.961983 8.866393 7.548735 5.158539 48 H 6.692631 8.111360 9.929688 8.104517 5.718447 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965375 4.506816 0.000000 45 H 4.571992 7.185129 6.065810 1.770809 0.000000 46 H 3.491031 6.391112 6.054262 4.763603 4.407398 47 H 4.894168 6.874338 5.987934 4.915780 4.826604 48 H 3.557143 5.135889 4.550708 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724356 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4788494147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1103 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3098 1622. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000349 0.000000152 -0.000000098 2 9 0.000000399 0.000000569 0.000000242 3 9 0.000000411 0.000000603 -0.000000013 4 8 0.000000246 -0.000000079 0.000000043 5 7 0.000000253 0.000000352 0.000000163 6 7 0.000000093 0.000000132 0.000000893 7 7 0.000000350 0.000000371 0.000000991 8 7 -0.000000434 0.000000230 -0.000000362 9 7 -0.000000591 -0.000001181 -0.000000750 10 6 0.000000455 -0.000000851 0.000000042 11 6 0.000000078 -0.000000488 0.000000684 12 6 0.000000217 -0.000000290 0.000000154 13 6 -0.000000365 0.000000623 -0.000000056 14 6 0.000000138 0.000000356 0.000000008 15 6 -0.000000159 0.000000542 -0.000000162 16 6 0.000000600 -0.000000259 0.000000114 17 6 -0.000000287 -0.000000215 -0.000000387 18 6 0.000000013 -0.000000252 -0.000000340 19 6 -0.000000319 -0.000001229 -0.000000364 20 6 -0.000000198 -0.000000496 -0.000000317 21 6 -0.000000229 -0.000000741 -0.000000373 22 6 -0.000000251 -0.000000942 -0.000000562 23 6 -0.000000410 -0.000000851 -0.000000515 24 6 -0.000000398 -0.000000634 -0.000000339 25 6 -0.000000234 -0.000000488 -0.000000369 26 6 0.000000168 0.000000413 0.000000216 27 6 0.000000331 0.000000405 0.000000031 28 6 -0.000000294 0.000000774 0.000000653 29 6 0.000000470 0.000000819 0.000000096 30 6 0.000000371 0.000000791 0.000000347 31 6 0.000000002 0.000000726 0.000000486 32 1 0.000000290 -0.000000364 0.000000557 33 1 0.000000399 0.000000337 0.000000608 34 1 0.000000023 -0.000000150 0.000000037 35 1 -0.000000019 0.000000493 0.000000028 36 1 -0.000000218 -0.000000289 -0.000000281 37 1 -0.000000278 -0.000000712 -0.000000248 38 1 -0.000000382 -0.000001064 -0.000000403 39 1 -0.000000321 -0.000000682 -0.000000507 40 1 -0.000000192 -0.000000314 -0.000000373 41 1 0.000000031 0.000000374 -0.000000009 42 1 0.000000263 0.000000990 0.000000404 43 1 0.000000306 0.000000963 0.000000418 44 1 0.000000185 0.000000256 0.000000277 45 1 0.000000123 -0.000000049 0.000000275 46 1 -0.000000120 0.000000341 -0.000000327 47 1 -0.000000141 0.000000448 -0.000000368 48 1 -0.000000025 0.000000559 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001229 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000113 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= 3.77D-11 DEPred=-1.54D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00269 0.00304 0.00372 0.00396 0.00782 Eigenvalues --- 0.00918 0.01009 0.01218 0.01538 0.01652 Eigenvalues --- 0.01819 0.01896 0.02015 0.02107 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02219 0.02228 Eigenvalues --- 0.02234 0.02240 0.02254 0.02263 0.02273 Eigenvalues --- 0.02287 0.02299 0.02318 0.02356 0.02430 Eigenvalues --- 0.02458 0.02495 0.02692 0.03265 0.04302 Eigenvalues --- 0.04650 0.05052 0.05063 0.05309 0.05527 Eigenvalues --- 0.05613 0.06008 0.06656 0.06850 0.07083 Eigenvalues --- 0.07449 0.08432 0.08673 0.09485 0.12632 Eigenvalues --- 0.14717 0.15274 0.15848 0.15950 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16008 Eigenvalues --- 0.16021 0.16040 0.16329 0.17436 0.17946 Eigenvalues --- 0.19000 0.19329 0.21058 0.21950 0.22029 Eigenvalues --- 0.22717 0.23064 0.23370 0.23504 0.23788 Eigenvalues --- 0.24153 0.24575 0.24832 0.24982 0.25023 Eigenvalues --- 0.25089 0.25484 0.25869 0.26262 0.26649 Eigenvalues --- 0.28086 0.29481 0.29932 0.30390 0.31072 Eigenvalues --- 0.33013 0.33645 0.34040 0.34511 0.34685 Eigenvalues --- 0.34747 0.34960 0.35015 0.35427 0.35487 Eigenvalues --- 0.35532 0.35556 0.35581 0.35606 0.35683 Eigenvalues --- 0.35888 0.35977 0.36228 0.36269 0.36700 Eigenvalues --- 0.38821 0.40213 0.40568 0.42570 0.42640 Eigenvalues --- 0.43268 0.43488 0.45335 0.46020 0.46091 Eigenvalues --- 0.47053 0.47210 0.47456 0.47837 0.47840 Eigenvalues --- 0.48527 0.48881 0.49917 0.51301 0.51960 Eigenvalues --- 0.52746 0.53101 0.53901 0.55955 0.59766 Eigenvalues --- 0.65355 0.67040 1.29655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.57764346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69232223D-03 Quartic linear search produced a step of -0.83412. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15954 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20671 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.11370 -0.00000 -0.00000 0.00000 -0.00000 3.11370 D3 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 0.00000 -0.00001 -0.00000 -0.00001 1.25202 D6 -0.85720 -0.00000 -0.00001 -0.00000 -0.00001 -0.85721 D7 -2.95496 -0.00000 -0.00001 -0.00000 -0.00001 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11612 -0.00000 -0.00001 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-3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.509164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976128 7.927287 6.670284 2 9 0 -1.999789 10.813970 2.821633 3 9 0 2.358007 9.390888 -0.063522 4 8 0 1.085918 8.421968 4.459207 5 7 0 1.126899 11.192026 5.092791 6 7 0 2.131377 10.913730 5.954357 7 7 0 2.718876 12.602333 4.577009 8 7 0 -0.490003 7.382027 6.489531 9 7 0 3.765235 4.253710 11.995079 10 6 0 3.058234 11.782608 5.605705 11 6 0 1.499035 12.197957 4.282331 12 6 0 -0.103105 10.428074 5.111493 13 6 0 -0.055681 9.191853 4.174608 14 6 0 -1.349048 8.335748 4.370746 15 6 0 -1.361798 7.112856 3.442864 16 6 0 -1.474877 7.878244 5.800911 17 6 0 -2.192335 7.232060 8.032929 18 6 0 -0.872885 7.015636 7.765426 19 6 0 2.983643 4.723189 11.282501 20 6 0 0.122265 6.433584 8.683379 21 6 0 -0.113933 6.374984 10.060935 22 6 0 0.817871 5.813094 10.915502 23 6 0 2.013632 5.304209 10.400048 24 6 0 2.264788 5.365247 9.026974 25 6 0 1.323957 5.926308 8.180220 26 6 0 0.064279 9.651573 2.725018 27 6 0 1.173764 9.302393 1.959477 28 6 0 1.274985 9.743797 0.651906 29 6 0 0.308102 10.531839 0.054440 30 6 0 -0.803972 10.887735 0.806867 31 6 0 -0.902305 10.445320 2.112526 32 1 0 4.010730 11.832304 6.114305 33 1 0 0.857120 12.599591 3.511677 34 1 0 0.928661 7.988723 5.319979 35 1 0 -2.207869 8.968098 4.136635 36 1 0 -2.742457 7.007153 8.933772 37 1 0 -1.027019 6.786745 10.475334 38 1 0 0.628511 5.773606 11.981776 39 1 0 3.192698 4.971285 8.629060 40 1 0 1.513624 5.968837 7.114985 41 1 0 1.952177 8.688752 2.391551 42 1 0 0.426758 10.856156 -0.972139 43 1 0 -1.595484 11.502489 0.395454 44 1 0 -0.928349 11.083136 4.832844 45 1 0 -0.246568 10.104544 6.141775 46 1 0 -0.475948 6.499780 3.616257 47 1 0 -2.249440 6.504232 3.627345 48 1 0 -1.371514 7.421330 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909000 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651213 4.233782 4.797093 0.000000 5 N 5.475567 3.882945 5.598865 2.841889 0.000000 6 N 5.959697 5.185599 6.211704 3.088258 1.352301 7 N 7.659695 5.342789 5.654921 4.489531 2.188467 8 N 2.551626 5.245108 7.422209 2.772583 4.368220 9 N 9.343157 12.665884 13.182593 9.019007 10.136204 10 C 7.239500 5.854307 6.192801 4.061822 2.083728 11 C 6.630839 4.036190 5.244417 3.802637 1.344332 12 C 4.115583 2.998296 5.823539 2.421511 1.448062 13 C 4.044321 2.870777 4.881317 1.406047 2.498449 14 C 2.846420 2.994127 5.875228 2.438097 3.848374 15 C 3.699405 3.806731 5.596528 2.956017 5.055245 16 C 1.735502 4.215462 7.167334 2.941679 4.272216 17 C 1.718857 6.326511 9.535128 4.993426 5.945003 18 C 2.540487 6.335482 8.796188 4.092158 5.346433 19 C 8.188874 11.555020 12.284587 7.989973 9.143624 20 C 3.985440 7.619117 9.500130 4.767171 6.045195 21 C 4.700885 8.698767 10.849461 6.083514 7.030364 22 C 6.073394 9.922634 11.649532 6.968630 7.932992 23 C 6.759392 10.193006 11.238586 6.773083 7.976193 24 C 6.291680 9.294162 9.942414 5.621189 7.122074 25 C 4.977404 7.978156 9.001770 4.486749 6.107277 26 C 5.270897 2.370839 3.620097 2.358620 3.018031 27 C 6.426836 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673409 29 C 7.831938 3.614321 2.348999 4.945557 5.146967 30 C 6.918249 2.344078 3.605030 4.794922 4.710627 31 C 5.604854 1.357647 4.059144 3.681562 3.682014 32 H 8.023370 6.928567 6.845258 4.787930 3.125689 33 H 6.819164 3.438972 5.032940 4.289837 2.133996 34 H 4.132127 4.774889 5.743795 0.976401 3.217462 35 H 2.844800 2.275911 6.218303 3.354302 4.120773 36 H 2.454511 7.238898 10.613587 6.056392 6.873006 37 H 4.424733 8.703100 11.371343 6.582722 7.281320 38 H 6.770799 10.780605 12.695081 7.988246 8.778712 39 H 7.115417 9.737817 9.787266 5.808047 7.447841 40 H 4.918450 7.365612 7.997148 3.640595 5.614314 41 H 6.570812 4.507722 2.585552 2.257605 3.774145 42 H 8.863664 4.503623 2.588884 5.988263 6.114441 43 H 7.352669 2.554187 4.505509 5.761391 5.438082 44 H 4.186760 2.294646 6.135001 3.358376 2.074482 45 H 3.531326 3.821048 6.767483 2.727199 2.041910 46 H 4.197113 4.643894 5.470885 2.616256 5.173630 47 H 3.436952 4.391507 6.571442 3.936282 5.960085 48 H 4.593341 3.476457 4.882479 3.361004 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430685 6.419209 0.000000 9 N 9.138692 11.217047 7.629186 0.000000 10 C 1.317411 1.358429 5.721560 9.899912 0.000000 11 C 2.201082 1.318472 5.658726 11.301912 2.086848 12 C 2.437045 3.602312 3.365573 10.023502 3.474633 13 C 3.303874 4.414915 2.970349 10.007219 4.296105 14 C 4.611634 5.898669 2.477255 10.047357 5.729756 15 C 5.740776 6.933437 3.180355 10.373118 6.783889 16 C 4.716226 6.434480 1.300156 8.886154 5.985923 17 C 6.047284 8.056253 2.302716 7.749959 7.359849 18 C 5.244110 7.367356 1.381575 6.857868 6.545389 19 C 8.212081 10.349620 6.489083 1.157180 9.059082 20 C 5.617455 7.852269 2.467263 5.384278 6.834037 21 C 6.519634 8.768018 3.729677 4.825833 7.691172 22 C 7.235658 9.480721 4.874557 3.504871 8.297485 23 C 7.158544 9.363106 5.087009 2.591484 8.126904 24 C 6.343851 8.507867 4.253809 3.506637 7.315543 25 C 5.520939 7.713510 2.875413 4.828102 6.628129 26 C 4.036652 4.379925 4.430533 11.347601 4.669415 27 C 4.412764 4.486474 5.193969 11.529017 4.795589 28 C 5.497102 5.065815 6.539954 12.845621 5.645959 29 C 6.187018 5.527424 7.208931 13.926434 6.320143 30 C 5.925673 5.437305 6.684402 13.786372 6.224652 31 C 4.917550 4.882555 5.358351 12.561323 5.447616 32 H 2.097936 2.150607 6.340533 9.595774 1.080922 33 H 3.229944 2.145013 6.156730 12.250673 3.146001 34 H 3.225620 5.004226 1.936114 8.158029 4.360079 35 H 5.091036 6.137949 3.317048 10.938856 6.149104 36 H 6.920442 8.950619 3.344905 7.700851 8.217604 37 H 6.888157 9.090821 4.065633 5.629529 8.084629 38 H 8.062832 10.287454 5.831196 3.485584 9.092081 39 H 6.602507 8.653122 4.894032 3.488954 7.453380 40 H 5.116702 7.203973 2.530379 5.641519 6.201909 41 H 4.204310 4.547546 4.946232 10.732406 4.596314 42 H 7.133400 6.252679 8.281699 14.929383 7.145000 43 H 6.718447 6.108090 7.438956 14.691270 6.991587 44 H 3.263190 3.959251 4.078598 10.953009 4.120610 45 H 2.518835 4.181065 2.755412 9.197174 3.744995 46 H 5.634519 6.954934 3.005705 9.655938 6.660077 47 H 6.637033 7.922933 3.472499 10.547992 7.742517 48 H 6.093255 6.951987 4.187381 11.338384 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561956 1.535120 0.000000 16 C 5.459869 2.976356 2.526767 1.506824 2.481732 17 C 7.235560 4.807720 4.826253 3.916739 4.666122 18 C 6.679401 4.390974 4.277583 3.673320 4.351211 19 C 10.347879 8.952936 8.929087 8.921612 9.276491 20 C 7.381918 5.363312 5.288547 4.937792 5.488793 21 C 8.360679 6.397237 6.525871 6.143969 6.774990 22 C 9.231977 7.472132 7.590701 7.341195 7.891809 23 C 9.231198 7.661813 7.625741 7.539915 7.941482 24 C 8.353678 6.824231 6.600981 6.600314 6.883934 25 C 7.386323 5.632006 5.349029 5.240463 5.573484 26 C 3.311770 2.515201 1.525465 2.537185 2.999013 27 C 3.726357 3.582283 2.535855 3.621215 3.663821 28 C 4.387833 4.717550 3.805883 4.764233 4.654451 29 C 4.697802 5.074805 4.347837 5.118541 5.095039 30 C 4.370283 4.385465 3.844169 4.417123 4.637818 31 C 3.680520 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222079 6.632731 7.633731 33 H 1.080404 2.863027 3.589618 4.877041 5.918833 34 H 4.372607 2.656773 1.930887 2.491872 3.088188 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159081 5.768769 5.885687 4.952571 5.662814 37 H 8.603223 6.548563 6.813750 6.306275 7.047983 38 H 10.065364 8.330674 8.550111 8.270616 8.869495 39 H 8.601589 7.280944 6.943148 7.076744 7.226783 40 H 6.842958 5.149037 4.636417 4.618225 4.802218 41 H 4.011846 3.827207 2.732014 3.865218 3.817216 42 H 5.528080 6.121649 5.430623 6.168660 6.058339 43 H 5.016726 5.061876 4.689567 5.088411 5.348850 44 H 2.727285 1.089853 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735076 4.180676 46 H 6.067407 4.219744 2.781302 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172050 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718025 3.027730 2.501161 3.716938 1.398887 22 C 5.973322 4.402731 3.771967 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434305 2.792796 24 C 5.541455 4.933464 3.763014 2.452834 2.418638 25 C 4.159884 3.753798 2.486927 3.718360 1.398057 26 C 3.869731 6.254619 5.764734 10.297678 6.772066 27 C 4.878537 7.245945 6.567121 10.543412 7.385565 28 C 6.128155 8.532914 7.915704 11.880049 8.763037 29 C 6.575905 8.988716 8.556736 12.921622 9.554519 30 C 5.869210 8.216293 7.963633 12.731322 9.095978 31 C 4.530111 6.858599 6.612026 11.486158 7.766588 32 H 6.769395 7.957474 7.055224 8.848993 7.132075 33 H 5.741944 7.651881 7.229650 11.267010 8.081222 34 H 2.453670 4.203957 3.189463 7.101995 3.792254 35 H 2.120112 4.265580 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821013 2.742556 2.723921 4.582051 2.157934 38 H 6.859798 5.067313 4.644829 2.671892 3.401659 39 H 6.183453 5.870695 4.631868 2.673202 3.401298 40 H 3.782031 4.021503 2.685942 4.591382 2.147494 41 H 4.901568 7.150110 6.297525 9.789719 6.929752 42 H 7.639267 10.054102 9.632430 13.940128 10.624542 43 H 6.509122 8.770622 8.658550 13.618191 9.865808 44 H 3.392223 5.164202 5.014745 9.866645 6.127703 45 H 2.565413 3.951409 3.545401 8.112972 4.480149 46 H 2.769610 4.794707 4.199914 8.596299 5.102741 47 H 2.685562 4.465664 4.390917 9.442388 5.585110 48 H 3.436812 5.699347 5.407594 10.257394 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036385 9.076665 9.033583 7.932811 6.724851 27 C 8.709851 9.618328 9.377317 8.163392 7.079417 28 C 10.089986 11.000035 10.736936 9.502272 8.441038 29 C 10.843778 11.852809 11.716166 10.537014 9.395275 30 C 10.318859 11.426585 11.451802 10.367513 9.138390 31 C 8.964730 10.094994 10.179230 9.145885 7.886357 32 H 7.897537 8.335270 8.060522 7.304436 6.809372 33 H 9.087434 10.043640 10.099988 9.205203 8.157569 34 H 5.115449 6.004624 5.847296 4.733886 3.548351 35 H 6.797510 8.066114 8.394968 7.543250 6.170646 36 H 2.929040 4.246053 5.260263 5.270393 4.274551 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272955 9.067182 8.694534 7.427802 6.444722 42 H 11.920654 12.919034 12.754172 11.554683 10.434273 43 H 11.041188 12.201021 12.310008 11.272559 10.010970 44 H 7.082578 8.235372 8.546637 7.776960 6.547571 45 H 5.411749 6.506769 6.803279 6.090338 4.907083 46 H 6.456044 7.444762 7.324426 6.170467 4.939463 47 H 6.779983 7.937462 8.092178 7.129624 5.816514 48 H 7.837403 8.941965 8.944461 7.836942 6.554070 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631289 6.456312 7.219601 7.227895 33 H 3.152497 3.658019 4.063060 4.065650 3.606338 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035742 4.987515 5.043779 4.091856 36 H 7.308854 8.321400 9.603039 10.028552 9.212124 37 H 8.334600 9.148319 10.513948 11.153623 10.504624 38 H 10.052092 10.639366 12.022741 12.845419 12.372749 39 H 8.157807 8.204750 9.491548 10.619076 10.590772 40 H 5.910580 6.148769 7.488568 8.492677 8.328214 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032635 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319631 3.649809 4.730411 5.436798 5.220576 47 H 4.009145 4.725444 5.636452 5.960561 5.409212 48 H 2.672756 3.194925 3.929413 4.240296 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990313 4.953300 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857261 8.765673 8.580876 5.244052 5.209953 37 H 9.128926 8.357940 9.264538 5.643325 6.806748 38 H 11.025898 9.087048 10.880667 7.026833 8.932865 39 H 9.444540 7.353010 9.478058 5.018049 8.082235 40 H 7.134438 6.451136 7.575072 2.764809 5.631664 41 H 3.363251 5.289467 4.212897 3.180144 4.519882 42 H 3.383837 8.000964 4.830051 6.932880 6.050256 43 H 2.132238 8.015215 4.114577 6.555060 4.560109 44 H 2.794212 5.157316 2.689427 3.641590 2.568125 45 H 4.096458 4.594617 3.789564 2.556015 3.026351 46 H 4.243851 7.403131 6.244654 2.663184 3.059891 47 H 4.431887 8.588542 6.842331 3.894746 2.516294 48 H 3.073293 7.889851 5.746785 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282012 4.950821 4.296450 0.000000 40 H 4.743449 4.291362 4.950475 2.471199 0.000000 41 H 8.226057 8.822742 10.110518 7.366476 5.468189 42 H 11.089897 12.235939 13.916786 11.595911 9.511506 43 H 9.717328 11.142952 13.115225 11.548835 9.243373 44 H 6.059887 7.092700 9.040030 8.291502 6.109619 45 H 4.859891 5.513314 7.323142 6.660742 4.598857 46 H 5.802625 6.887160 8.469302 6.397145 4.059728 47 H 5.352958 6.961974 8.866394 7.548771 5.158578 48 H 6.692622 8.111361 9.929694 8.104542 5.718471 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506812 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491030 6.391108 6.054257 4.763602 4.407401 47 H 4.894170 6.874339 5.987934 4.915777 4.826603 48 H 3.557149 5.135889 4.550705 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793586322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000016 0.000032 -0.000039 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2136 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2835 2410. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000092 0.000000107 -0.000000124 2 9 0.000000241 0.000000615 0.000000303 3 9 0.000000201 0.000000674 0.000000153 4 8 0.000000039 0.000000125 -0.000000039 5 7 0.000000264 -0.000000039 0.000000385 6 7 0.000000188 -0.000000251 0.000000420 7 7 0.000000387 -0.000000083 0.000000663 8 7 -0.000000113 -0.000000019 -0.000000262 9 7 -0.000000412 -0.000001311 -0.000000543 10 6 0.000000260 -0.000000200 0.000000530 11 6 0.000000261 0.000000098 0.000000637 12 6 0.000000171 0.000000151 0.000000308 13 6 0.000000025 0.000000199 0.000000112 14 6 0.000000014 0.000000369 -0.000000052 15 6 -0.000000084 0.000000457 -0.000000232 16 6 0.000000016 0.000000051 -0.000000105 17 6 -0.000000195 -0.000000242 -0.000000289 18 6 -0.000000180 -0.000000263 -0.000000196 19 6 -0.000000619 -0.000001015 -0.000000716 20 6 -0.000000233 -0.000000480 -0.000000373 21 6 -0.000000240 -0.000000693 -0.000000256 22 6 -0.000000291 -0.000000935 -0.000000440 23 6 -0.000000278 -0.000000935 -0.000000445 24 6 -0.000000302 -0.000000693 -0.000000320 25 6 -0.000000236 -0.000000518 -0.000000392 26 6 0.000000193 0.000000449 0.000000162 27 6 0.000000122 0.000000473 0.000000132 28 6 0.000000128 0.000000683 0.000000242 29 6 0.000000305 0.000000821 0.000000301 30 6 0.000000275 0.000000825 0.000000348 31 6 0.000000204 0.000000611 0.000000271 32 1 0.000000260 -0.000000423 0.000000569 33 1 0.000000381 0.000000259 0.000000647 34 1 -0.000000077 -0.000000051 -0.000000061 35 1 0.000000053 0.000000377 0.000000004 36 1 -0.000000210 -0.000000295 -0.000000297 37 1 -0.000000258 -0.000000712 -0.000000293 38 1 -0.000000377 -0.000001068 -0.000000444 39 1 -0.000000345 -0.000000666 -0.000000499 40 1 -0.000000212 -0.000000317 -0.000000370 41 1 0.000000058 0.000000333 0.000000048 42 1 0.000000309 0.000000989 0.000000363 43 1 0.000000340 0.000000955 0.000000427 44 1 0.000000217 0.000000191 0.000000377 45 1 0.000000104 -0.000000058 0.000000232 46 1 -0.000000112 0.000000343 -0.000000319 47 1 -0.000000117 0.000000501 -0.000000365 48 1 -0.000000034 0.000000611 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001311 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000071 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 DE= -2.96D-11 DEPred=-4.51D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00267 0.00320 0.00377 0.00780 Eigenvalues --- 0.00933 0.01006 0.01221 0.01543 0.01654 Eigenvalues --- 0.01819 0.01896 0.02020 0.02108 0.02125 Eigenvalues --- 0.02175 0.02190 0.02212 0.02219 0.02229 Eigenvalues --- 0.02234 0.02240 0.02254 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02319 0.02355 0.02430 Eigenvalues --- 0.02457 0.02496 0.02696 0.03257 0.04376 Eigenvalues --- 0.04669 0.04964 0.05068 0.05385 0.05523 Eigenvalues --- 0.05617 0.06012 0.06662 0.06869 0.07151 Eigenvalues --- 0.07456 0.08446 0.08657 0.09527 0.12692 Eigenvalues --- 0.14749 0.15498 0.15840 0.15951 0.15975 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16019 0.16039 0.16342 0.17445 0.17935 Eigenvalues --- 0.19026 0.19371 0.21069 0.22001 0.22128 Eigenvalues --- 0.22715 0.23069 0.23337 0.23492 0.23790 Eigenvalues --- 0.24150 0.24576 0.24840 0.24984 0.25023 Eigenvalues --- 0.25096 0.25509 0.25892 0.26213 0.26805 Eigenvalues --- 0.28150 0.29485 0.29896 0.30366 0.31315 Eigenvalues --- 0.33030 0.33607 0.34066 0.34538 0.34689 Eigenvalues --- 0.34743 0.34955 0.35037 0.35470 0.35504 Eigenvalues --- 0.35534 0.35570 0.35590 0.35607 0.35710 Eigenvalues --- 0.35888 0.35991 0.36227 0.36271 0.36956 Eigenvalues --- 0.38772 0.40213 0.40658 0.42655 0.42705 Eigenvalues --- 0.43392 0.43560 0.45629 0.46091 0.46207 Eigenvalues --- 0.47042 0.47264 0.47566 0.47796 0.47940 Eigenvalues --- 0.48503 0.49003 0.50345 0.51302 0.51928 Eigenvalues --- 0.52720 0.53118 0.53890 0.55854 0.59824 Eigenvalues --- 0.65094 0.67042 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.20488097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53608846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.911444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927242 6.670272 2 9 0 -1.999774 10.814001 2.821651 3 9 0 2.357977 9.390855 -0.063540 4 8 0 1.085906 8.421942 4.459193 5 7 0 1.126936 11.192002 5.092783 6 7 0 2.131423 10.913686 5.954330 7 7 0 2.718921 12.602296 4.576990 8 7 0 -0.490007 7.382044 6.489540 9 7 0 3.765251 4.253780 11.995106 10 6 0 3.058285 11.782558 5.605673 11 6 0 1.499070 12.197937 4.282328 12 6 0 -0.103078 10.428066 5.111497 13 6 0 -0.055682 9.191847 4.174607 14 6 0 -1.349060 8.335764 4.370753 15 6 0 -1.361844 7.112879 3.442860 16 6 0 -1.474885 7.878245 5.800915 17 6 0 -2.192354 7.232014 8.032915 18 6 0 -0.872895 7.015625 7.765427 19 6 0 2.983655 4.723245 11.282523 20 6 0 0.122259 6.433587 8.683383 21 6 0 -0.113992 6.374882 10.060927 22 6 0 0.817817 5.813009 10.915498 23 6 0 2.013639 5.304247 10.400063 24 6 0 2.264848 5.365389 9.027005 25 6 0 1.324011 5.926432 8.180246 26 6 0 0.064274 9.651570 2.725017 27 6 0 1.173748 9.302374 1.959467 28 6 0 1.274966 9.743780 0.651897 29 6 0 0.308092 10.531840 0.054439 30 6 0 -0.803971 10.887752 0.806876 31 6 0 -0.902302 10.445335 2.112534 32 1 0 4.010789 11.832237 6.114258 33 1 0 0.857146 12.599586 3.511688 34 1 0 0.928654 7.988711 5.319972 35 1 0 -2.207873 8.968130 4.136657 36 1 0 -2.742483 7.007087 8.933749 37 1 0 -1.027127 6.786545 10.475314 38 1 0 0.628414 5.773439 11.981762 39 1 0 3.192805 4.971523 8.629105 40 1 0 1.513721 5.969038 7.115021 41 1 0 1.952153 8.688718 2.391533 42 1 0 0.426746 10.856158 -0.972139 43 1 0 -1.595475 11.502521 0.395470 44 1 0 -0.928316 11.083140 4.832860 45 1 0 -0.246535 10.104533 6.141778 46 1 0 -0.475999 6.499789 3.616234 47 1 0 -2.249492 6.504266 3.627351 48 1 0 -1.371573 7.421361 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909029 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651223 4.233783 4.797090 0.000000 5 N 5.475620 3.882942 5.598863 2.841892 0.000000 6 N 5.959756 5.185596 6.211691 3.088256 1.352301 7 N 7.659749 5.342780 5.654922 4.489540 2.188467 8 N 2.551626 5.245106 7.422210 2.772580 4.368205 9 N 9.343159 12.665871 13.182599 9.019005 10.136157 10 C 7.239558 5.854301 6.192791 4.061826 2.083728 11 C 6.630888 4.036182 5.244425 3.802647 1.344332 12 C 4.115632 2.998299 5.823539 2.421512 1.448061 13 C 4.044340 2.870778 4.881316 1.406047 2.498450 14 C 2.846417 2.994129 5.875228 2.438096 3.848374 15 C 3.699371 3.806726 5.596525 2.956021 5.055246 16 C 1.735503 4.215470 7.167333 2.941679 4.272224 17 C 1.718857 6.326531 9.535130 4.993437 5.945045 18 C 2.540488 6.335490 8.796191 4.092165 5.346444 19 C 8.188876 11.555009 12.284592 7.989971 9.143582 20 C 3.985441 7.619118 9.500134 4.767175 6.045188 21 C 4.700882 8.698797 10.849496 6.083554 7.030434 22 C 6.073392 9.922656 11.649564 6.968664 7.933039 23 C 6.759394 10.192998 11.238591 6.773083 7.976159 24 C 6.291686 9.294127 9.942387 5.621150 7.121963 25 C 4.977411 7.978121 9.001740 4.486702 6.107167 26 C 5.270911 2.370839 3.620097 2.358619 3.018029 27 C 6.426842 3.619339 2.345802 2.651699 3.659311 28 C 7.588980 4.071502 1.345110 4.034663 4.673407 29 C 7.831947 3.614321 2.348999 4.945555 5.146963 30 C 6.918264 2.344078 3.605030 4.794922 4.710623 31 C 5.604873 1.357648 4.059144 3.681562 3.682011 32 H 8.023429 6.928560 6.845241 4.787932 3.125688 33 H 6.819207 3.438962 5.032962 4.289849 2.133997 34 H 4.132137 4.774889 5.743795 0.976401 3.217453 35 H 2.844801 2.275915 6.218307 3.354301 4.120768 36 H 2.454508 7.238919 10.613588 6.056404 6.873058 37 H 4.424728 8.703161 11.371404 6.582792 7.281461 38 H 6.770793 10.780643 12.695132 7.988298 8.778802 39 H 7.115425 9.737759 9.787212 5.807975 7.447667 40 H 4.918463 7.365551 7.997083 3.640492 5.614125 41 H 6.570814 4.507722 2.585551 2.257603 3.774145 42 H 8.863672 4.503623 2.588884 5.988261 6.114438 43 H 7.352687 2.554187 4.505509 5.761390 5.438078 44 H 4.186811 2.294650 6.135005 3.358377 2.074481 45 H 3.531385 3.821052 6.767481 2.727198 2.041911 46 H 4.197083 4.643886 5.470871 2.616257 5.173631 47 H 3.436896 4.391506 6.571442 3.936283 5.960085 48 H 4.593308 3.476445 4.882484 3.361014 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430671 6.419198 0.000000 9 N 9.138638 11.216995 7.629188 0.000000 10 C 1.317412 1.358428 5.721549 9.899856 0.000000 11 C 2.201082 1.318472 5.658714 11.301865 2.086848 12 C 2.437046 3.602312 3.365557 10.023466 3.474633 13 C 3.303872 4.414917 2.970344 10.007210 4.296106 14 C 4.611633 5.898669 2.477259 10.047364 5.729757 15 C 5.740777 6.933439 3.180378 10.373160 6.783893 16 C 4.716237 6.434489 1.300155 8.886156 5.985934 17 C 6.047336 8.056300 2.302716 7.749961 7.359902 18 C 5.244128 7.367371 1.381576 6.857870 6.545408 19 C 8.212033 10.349575 6.489085 1.157180 9.059034 20 C 5.617451 7.852266 2.467263 5.384279 6.834035 21 C 6.519722 8.768104 3.729687 4.825832 7.691267 22 C 7.235720 9.480785 4.874564 3.504870 8.297557 23 C 7.158507 9.363072 5.087011 2.591483 8.126868 24 C 6.343716 8.507740 4.253804 3.506638 7.315403 25 C 5.520807 7.713390 2.875405 4.828103 6.627997 26 C 4.036645 4.379924 4.430532 11.347595 4.669410 27 C 4.412754 4.486476 5.193968 11.529017 4.795583 28 C 5.497090 5.065814 6.539955 12.845623 5.645950 29 C 6.187007 5.527417 7.208932 13.926432 6.320131 30 C 5.925664 5.437296 6.684402 13.786365 6.224641 31 C 4.917544 4.882548 5.358351 12.561315 5.447608 32 H 2.097935 2.150607 6.340523 9.595711 1.080922 33 H 3.229944 2.145013 6.156717 12.250630 3.146000 34 H 3.225607 5.004223 1.936113 8.158027 4.360073 35 H 5.091032 6.137943 3.317045 10.938854 6.149100 36 H 6.920507 8.950678 3.344906 7.700858 8.217671 37 H 6.888326 9.090988 4.065651 5.629525 8.084810 38 H 8.062946 10.287572 5.831207 3.485583 9.092210 39 H 6.602291 8.652913 4.894022 3.488956 7.453150 40 H 5.116473 7.203764 2.530363 5.641518 6.201679 41 H 4.204300 4.547554 4.946231 10.732409 4.596311 42 H 7.133387 6.252671 8.281701 14.929383 7.144987 43 H 6.718439 6.108078 7.438957 14.691262 6.991575 44 H 3.263191 3.959248 4.078580 10.952968 4.120609 45 H 2.518839 4.181066 2.755389 9.197129 3.744998 46 H 5.634521 6.954937 3.005737 9.655996 6.660081 47 H 6.637034 7.922935 3.472521 10.548040 7.742520 48 H 6.093257 6.951991 4.187403 11.338431 6.996039 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386065 1.551853 0.000000 14 C 4.799588 2.545369 1.563387 0.000000 15 C 5.894688 3.919095 2.561956 1.535120 0.000000 16 C 5.459876 2.976363 2.526769 1.506824 2.481731 17 C 7.235600 4.807755 4.826267 3.916739 4.666106 18 C 6.679412 4.390981 4.277589 3.673324 4.351219 19 C 10.347838 8.952903 8.929078 8.921618 9.276530 20 C 7.381912 5.363303 5.288547 4.937797 5.488814 21 C 8.360750 6.397287 6.525906 6.143983 6.774997 22 C 9.232029 7.472164 7.590728 7.341208 7.891825 23 C 9.231166 7.661785 7.625735 7.539922 7.941518 24 C 8.353568 6.824147 6.600940 6.600314 6.883988 25 C 7.386216 5.631919 5.348984 5.240460 5.573535 26 C 3.311773 2.515201 1.525466 2.537185 2.999010 27 C 3.726365 3.582284 2.535854 3.621214 3.663818 28 C 4.387840 4.717551 3.805883 4.764233 4.654448 29 C 4.697802 5.074806 4.347838 5.118541 5.095034 30 C 4.370280 4.385467 3.844170 4.417124 4.637812 31 C 3.680517 3.103681 2.557370 3.122409 3.617486 32 H 3.130247 4.461069 5.222078 6.632731 7.633734 33 H 1.080404 2.863025 3.589624 4.877040 5.918835 34 H 4.372604 2.656763 1.930885 2.491876 3.088205 35 H 4.918770 2.740782 2.164120 1.091901 2.153851 36 H 8.159131 5.768810 5.885703 4.952569 5.662792 37 H 8.603367 6.548671 6.813817 6.306298 7.047974 38 H 10.065460 8.330737 8.550156 8.270633 8.869502 39 H 8.601411 7.280816 6.943080 7.076738 7.226850 40 H 6.842773 5.148891 4.636330 4.618216 4.802292 41 H 4.011858 3.827207 2.732013 3.865216 3.817215 42 H 5.528080 6.121650 5.430623 6.168660 6.058334 43 H 5.016719 5.061878 4.689568 5.088413 5.348844 44 H 2.727281 1.089852 2.184440 2.817560 4.228832 45 H 3.299550 1.089373 2.176967 2.735076 4.180678 46 H 6.067410 4.219744 2.781299 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833551 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027721 2.501161 3.716937 1.398888 22 C 5.973327 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159880 3.753808 2.486928 3.718360 1.398056 26 C 3.869734 6.254631 5.764740 10.297673 6.772068 27 C 4.878537 7.245951 6.567125 10.543413 7.385568 28 C 6.128156 8.532919 7.915709 11.880051 8.763041 29 C 6.575907 8.988724 8.556741 12.921620 9.554522 30 C 5.869215 8.216305 7.963639 12.731317 9.095980 31 C 4.530117 6.858614 6.612032 11.486151 7.766589 32 H 6.769406 7.957530 7.055245 8.848939 7.132075 33 H 5.741949 7.651913 7.229658 11.266972 8.081215 34 H 2.453672 4.203967 3.189470 7.101993 3.792258 35 H 2.120112 4.265579 4.331560 9.799714 5.703169 36 H 3.490038 1.079229 2.204634 6.597070 2.932291 37 H 4.821027 2.742537 2.723923 4.582048 2.157935 38 H 6.859806 5.067303 4.644829 2.671891 3.401659 39 H 6.183447 5.870707 4.631869 2.673203 3.401299 40 H 3.782025 4.021521 2.685946 4.591380 2.147495 41 H 4.901565 7.150113 6.297529 9.789722 6.929755 42 H 7.639269 10.054109 9.632436 13.940127 10.624545 43 H 6.509129 8.770636 8.658557 13.618184 9.865810 44 H 3.392229 5.164234 5.014748 9.866607 6.127690 45 H 2.565422 3.951452 3.545407 8.112930 4.480135 46 H 2.769611 4.794695 4.199930 8.596354 5.102774 47 H 2.685557 4.465632 4.390919 9.442431 5.585128 48 H 3.436812 5.699331 5.407603 10.257437 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036420 9.076693 9.033581 7.932776 6.724813 27 C 8.709887 9.618359 9.377318 8.163360 7.079382 28 C 10.090021 11.000066 10.736938 9.502243 8.441007 29 C 10.843811 11.852838 11.716166 10.536984 9.395244 30 C 10.318892 11.426611 11.451799 10.367481 9.138358 31 C 8.964763 10.095020 10.179226 9.145852 7.886322 32 H 7.897641 8.335351 8.060483 7.304282 6.809230 33 H 9.087496 10.043683 10.099958 9.205105 8.157474 34 H 5.115487 6.004654 5.847296 4.733849 3.548305 35 H 6.797517 8.066118 8.394966 7.543240 6.170635 36 H 2.929024 4.246044 5.260270 5.270412 4.274571 37 H 1.083974 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272992 9.067215 8.694537 7.427771 6.444686 42 H 11.920687 12.919064 12.754173 11.554655 10.434244 43 H 11.041220 12.201045 12.310004 11.272528 10.010939 44 H 7.082620 8.235396 8.546605 7.776878 6.547489 45 H 5.411801 6.506798 6.803244 6.090243 4.906984 46 H 6.456060 7.444789 7.324477 6.170539 4.939532 47 H 6.779970 7.937462 8.092216 7.129696 5.816585 48 H 7.837414 8.941985 8.944499 7.836995 6.554118 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640678 5.631279 6.456298 7.219585 7.227882 33 H 3.152506 3.658037 4.063079 4.065662 3.606341 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760882 4.035744 4.987520 5.043785 4.091862 36 H 7.308866 8.321407 9.603044 10.028560 9.212136 37 H 8.334665 9.148382 10.514010 11.153685 10.504685 38 H 10.052138 10.639415 12.022790 12.845466 12.372792 39 H 8.157745 8.204689 9.491491 10.619020 10.590715 40 H 5.910505 6.148695 7.488502 8.492615 8.328153 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980727 4.912107 4.966482 4.032640 45 H 3.460641 4.489141 5.708232 6.127471 5.420826 46 H 3.319622 3.649798 4.730397 5.436783 5.220563 47 H 4.009145 4.725443 5.636451 5.960561 5.409211 48 H 2.672756 3.194930 3.929415 4.240292 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990305 4.953299 0.000000 35 H 2.825549 7.126414 4.792953 3.492463 0.000000 36 H 7.857276 8.765745 8.580916 5.244065 5.209950 37 H 9.128988 8.358135 9.264665 5.643389 6.806765 38 H 11.025940 9.087194 10.880751 7.026878 8.932873 39 H 9.444481 7.352751 9.477901 5.017984 8.082220 40 H 7.134373 6.450889 7.574910 2.764703 5.631648 41 H 3.363251 5.289459 4.212918 3.180144 4.519884 42 H 3.383837 8.000946 4.830062 6.932880 6.050262 43 H 2.132238 8.015201 4.114574 6.555060 4.560115 44 H 2.794217 5.157315 2.689420 3.641581 2.568118 45 H 4.096461 4.594620 3.789561 2.556001 3.026346 46 H 4.243840 7.403135 6.244656 2.663205 3.059891 47 H 4.431886 8.588545 6.842331 3.894759 2.516296 48 H 3.073285 7.889854 5.746788 3.763179 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282036 4.950820 4.296450 0.000000 40 H 4.743479 4.291363 4.950474 2.471196 0.000000 41 H 8.226061 8.822805 10.110569 7.366414 5.468109 42 H 11.089904 12.236000 13.916833 11.595857 9.511447 43 H 9.717343 11.143012 13.115266 11.548779 9.243317 44 H 6.059926 7.092798 9.040084 8.291380 6.109488 45 H 4.859941 5.513430 7.323204 6.660604 4.598698 46 H 5.802608 6.887158 8.469319 6.397233 4.059827 47 H 5.352917 6.961929 8.866376 7.548870 5.158690 48 H 6.692600 8.111358 9.929706 8.104608 5.718538 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965378 4.506818 0.000000 45 H 4.571991 7.185129 6.065811 1.770809 0.000000 46 H 3.491021 6.391093 6.054244 4.763599 4.407404 47 H 4.894170 6.874338 5.987933 4.915774 4.826603 48 H 3.557158 5.135886 4.550694 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791571090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000020 -0.000028 0.000035 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000126 -0.000000246 2 9 0.000000410 0.000000480 0.000000289 3 9 0.000000220 0.000000670 0.000000079 4 8 -0.000000033 -0.000000051 0.000000269 5 7 0.000000011 0.000000312 0.000000040 6 7 0.000000277 0.000000196 0.000000573 7 7 0.000000043 0.000000326 0.000000780 8 7 -0.000000215 -0.000000160 -0.000000067 9 7 -0.000000655 -0.000001175 -0.000000789 10 6 0.000000498 -0.000001046 0.000000570 11 6 0.000000511 -0.000000223 0.000000733 12 6 0.000000113 -0.000000467 0.000000260 13 6 0.000000231 0.000000976 0.000000063 14 6 -0.000000054 -0.000000113 0.000000153 15 6 0.000000168 0.000000687 -0.000000094 16 6 -0.000000203 0.000000297 -0.000000060 17 6 -0.000000488 -0.000000133 -0.000000247 18 6 0.000000087 -0.000000162 -0.000000835 19 6 -0.000000167 -0.000001267 -0.000000297 20 6 -0.000000245 -0.000000561 0.000000155 21 6 -0.000000317 -0.000000547 -0.000000557 22 6 0.000000084 -0.000001113 -0.000000549 23 6 -0.000000662 -0.000000753 -0.000000344 24 6 -0.000000451 -0.000000609 -0.000000471 25 6 -0.000000061 -0.000000754 -0.000000465 26 6 -0.000000127 0.000000424 0.000000235 27 6 0.000000365 0.000000424 -0.000000114 28 6 0.000000106 0.000000618 0.000000582 29 6 0.000000205 0.000000911 0.000000108 30 6 0.000000469 0.000000780 0.000000258 31 6 0.000000041 0.000000697 0.000000606 32 1 0.000000331 -0.000000280 0.000000546 33 1 0.000000360 0.000000265 0.000000573 34 1 0.000000051 -0.000000072 -0.000000154 35 1 -0.000000118 0.000000414 -0.000000093 36 1 -0.000000045 -0.000000382 -0.000000232 37 1 -0.000000282 -0.000000568 -0.000000335 38 1 -0.000000329 -0.000001020 -0.000000394 39 1 -0.000000349 -0.000000758 -0.000000469 40 1 -0.000000329 -0.000000280 -0.000000411 41 1 0.000000050 0.000000389 0.000000024 42 1 0.000000288 0.000000984 0.000000409 43 1 0.000000307 0.000000944 0.000000434 44 1 0.000000183 0.000000236 0.000000239 45 1 0.000000144 0.000000013 0.000000274 46 1 -0.000000216 0.000000332 -0.000000401 47 1 -0.000000206 0.000000416 -0.000000381 48 1 0.000000000 0.000000574 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000104 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= -7.00D-11 DEPred=-5.91D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00301 0.00343 0.00386 0.00784 Eigenvalues --- 0.00962 0.01025 0.01226 0.01537 0.01655 Eigenvalues --- 0.01818 0.01898 0.02021 0.02107 0.02125 Eigenvalues --- 0.02175 0.02192 0.02212 0.02220 0.02228 Eigenvalues --- 0.02235 0.02240 0.02254 0.02263 0.02274 Eigenvalues --- 0.02286 0.02299 0.02320 0.02349 0.02433 Eigenvalues --- 0.02453 0.02496 0.02690 0.03261 0.04334 Eigenvalues --- 0.04659 0.04954 0.05078 0.05362 0.05525 Eigenvalues --- 0.05617 0.06012 0.06657 0.06871 0.07271 Eigenvalues --- 0.07423 0.08438 0.08666 0.09500 0.12685 Eigenvalues --- 0.14873 0.15553 0.15820 0.15940 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16020 0.16045 0.16332 0.17407 0.17928 Eigenvalues --- 0.19008 0.19301 0.21072 0.21974 0.22106 Eigenvalues --- 0.22715 0.23069 0.23303 0.23492 0.23826 Eigenvalues --- 0.24127 0.24596 0.24848 0.24986 0.25025 Eigenvalues --- 0.25114 0.25379 0.25845 0.26241 0.26639 Eigenvalues --- 0.28186 0.29505 0.29901 0.30374 0.31360 Eigenvalues --- 0.33064 0.33706 0.33992 0.34545 0.34692 Eigenvalues --- 0.34739 0.34954 0.35039 0.35473 0.35527 Eigenvalues --- 0.35544 0.35567 0.35587 0.35608 0.35722 Eigenvalues --- 0.35904 0.35971 0.36238 0.36267 0.37396 Eigenvalues --- 0.38730 0.40233 0.40588 0.42559 0.42755 Eigenvalues --- 0.43262 0.43491 0.45972 0.46114 0.46180 Eigenvalues --- 0.47038 0.47301 0.47625 0.47824 0.48023 Eigenvalues --- 0.48540 0.49203 0.50565 0.51312 0.52202 Eigenvalues --- 0.52724 0.53375 0.53899 0.55846 0.59847 Eigenvalues --- 0.64842 0.66919 1.29635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.16731745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54013227D-03 Quartic linear search produced a step of -0.19282. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 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0.00395 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.616928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927243 6.670271 2 9 0 -1.999775 10.813998 2.821652 3 9 0 2.357980 9.390861 -0.063538 4 8 0 1.085907 8.421943 4.459195 5 7 0 1.126931 11.192002 5.092787 6 7 0 2.131417 10.913685 5.954335 7 7 0 2.718918 12.602294 4.576996 8 7 0 -0.490009 7.382040 6.489537 9 7 0 3.765253 4.253784 11.995103 10 6 0 3.058281 11.782555 5.605679 11 6 0 1.499068 12.197936 4.282332 12 6 0 -0.103083 10.428065 5.111497 13 6 0 -0.055683 9.191847 4.174608 14 6 0 -1.349060 8.335760 4.370750 15 6 0 -1.361838 7.112876 3.442858 16 6 0 -1.474886 7.878243 5.800913 17 6 0 -2.192354 7.232016 8.032914 18 6 0 -0.872895 7.015625 7.765424 19 6 0 2.983656 4.723248 11.282520 20 6 0 0.122259 6.433587 8.683381 21 6 0 -0.113984 6.374898 10.060926 22 6 0 0.817826 5.813027 10.915497 23 6 0 2.013640 5.304248 10.400061 24 6 0 2.264841 5.365373 9.027000 25 6 0 1.324003 5.926416 8.180241 26 6 0 0.064275 9.651571 2.725018 27 6 0 1.173749 9.302377 1.959469 28 6 0 1.274967 9.743784 0.651899 29 6 0 0.308093 10.531843 0.054442 30 6 0 -0.803971 10.887753 0.806878 31 6 0 -0.902302 10.445335 2.112535 32 1 0 4.010785 11.832233 6.114265 33 1 0 0.857146 12.599586 3.511691 34 1 0 0.928654 7.988710 5.319973 35 1 0 -2.207874 8.968125 4.136653 36 1 0 -2.742481 7.007091 8.933749 37 1 0 -1.027113 6.786575 10.475315 38 1 0 0.628429 5.773470 11.981763 39 1 0 3.192792 4.971495 8.629099 40 1 0 1.513707 5.969010 7.115015 41 1 0 1.952156 8.688721 2.391535 42 1 0 0.426747 10.856162 -0.972137 43 1 0 -1.595476 11.502522 0.395473 44 1 0 -0.928321 11.083138 4.832857 45 1 0 -0.246542 10.104533 6.141779 46 1 0 -0.475993 6.499787 3.616234 47 1 0 -2.249486 6.504261 3.627347 48 1 0 -1.371565 7.421358 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909025 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475614 3.882941 5.598865 2.841892 0.000000 6 N 5.959749 5.185594 6.211693 3.088254 1.352301 7 N 7.659744 5.342780 5.654921 4.489536 2.188467 8 N 2.551626 5.245103 7.422209 2.772579 4.368205 9 N 9.343159 12.665867 13.182595 9.019000 10.136152 10 C 7.239551 5.854301 6.192790 4.061822 2.083728 11 C 6.630884 4.036182 5.244424 3.802644 1.344331 12 C 4.115627 2.998296 5.823540 2.421512 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498450 14 C 2.846418 2.994128 5.875227 2.438096 3.848374 15 C 3.699376 3.806727 5.596524 2.956020 5.055245 16 C 1.735503 4.215467 7.167333 2.941679 4.272223 17 C 1.718857 6.326526 9.535129 4.993434 5.945038 18 C 2.540488 6.335486 8.796190 4.092162 5.346440 19 C 8.188876 11.555004 12.284589 7.989967 9.143578 20 C 3.985441 7.619114 9.500133 4.767172 6.045184 21 C 4.700882 8.698788 10.849489 6.083545 7.030417 22 C 6.073392 9.922647 11.649558 6.968655 7.933024 23 C 6.759394 10.192994 11.238589 6.773079 7.976155 24 C 6.291685 9.294127 9.942390 5.621152 7.121971 25 C 4.977410 7.978123 9.001743 4.486706 6.107176 26 C 5.270909 2.370839 3.620097 2.358619 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659312 28 C 7.588979 4.071502 1.345110 4.034664 4.673408 29 C 7.831945 3.614321 2.348999 4.945556 5.146964 30 C 6.918262 2.344078 3.605030 4.794922 4.710623 31 C 5.604870 1.357647 4.059144 3.681562 3.682010 32 H 8.023423 6.928559 6.845241 4.787927 3.125689 33 H 6.819204 3.438964 5.032960 4.289848 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217454 35 H 2.844802 2.275913 6.218306 3.354301 4.120770 36 H 2.454509 7.238915 10.613588 6.056401 6.873050 37 H 4.424728 8.703147 11.371393 6.582779 7.281435 38 H 6.770794 10.780631 12.695123 7.988287 8.778780 39 H 7.115424 9.737763 9.787219 5.807982 7.447684 40 H 4.918461 7.365557 7.997092 3.640504 5.614147 41 H 6.570815 4.507722 2.585551 2.257605 3.774146 42 H 8.863670 4.503623 2.588884 5.988262 6.114438 43 H 7.352684 2.554187 4.505509 5.761390 5.438077 44 H 4.186807 2.294645 6.135003 3.358377 2.074481 45 H 3.531379 3.821048 6.767483 2.727199 2.041911 46 H 4.197087 4.643887 5.470871 2.616257 5.173631 47 H 3.436903 4.391507 6.571440 3.936282 5.960085 48 H 4.593312 3.476448 4.882482 3.361012 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430669 6.419196 0.000000 9 N 9.138631 11.216985 7.629188 0.000000 10 C 1.317411 1.358428 5.721546 9.899846 0.000000 11 C 2.201082 1.318472 5.658713 11.301858 2.086848 12 C 2.437046 3.602312 3.365557 10.023463 3.474633 13 C 3.303871 4.414915 2.970343 10.007206 4.296103 14 C 4.611633 5.898669 2.477258 10.047362 5.729755 15 C 5.740775 6.933437 3.180375 10.373157 6.783889 16 C 4.716234 6.434487 1.300155 8.886155 5.985931 17 C 6.047327 8.056292 2.302716 7.749961 7.359894 18 C 5.244121 7.367365 1.381576 6.857869 6.545400 19 C 8.212027 10.349566 6.489084 1.157180 9.059024 20 C 5.617445 7.852260 2.467263 5.384278 6.834027 21 C 6.519701 8.768083 3.729685 4.825832 7.691245 22 C 7.235701 9.480765 4.874563 3.504870 8.297534 23 C 7.158500 9.363064 5.087010 2.591483 8.126858 24 C 6.343724 8.507746 4.253805 3.506637 7.315408 25 C 5.520817 7.713398 2.875406 4.828102 6.628005 26 C 4.036645 4.379923 4.430530 11.347591 4.669408 27 C 4.412754 4.486474 5.193967 11.529013 4.795580 28 C 5.497091 5.065813 6.539953 12.845619 5.645948 29 C 6.187008 5.527418 7.208930 13.926428 6.320131 30 C 5.925664 5.437296 6.684400 13.786361 6.224640 31 C 4.917543 4.882548 5.358349 12.561311 5.447607 32 H 2.097935 2.150607 6.340520 9.595699 1.080922 33 H 3.229944 2.145013 6.156718 12.250624 3.146001 34 H 3.225606 5.004220 1.936112 8.158023 4.360068 35 H 5.091033 6.137945 3.317045 10.938853 6.149101 36 H 6.920496 8.950669 3.344906 7.700856 8.217661 37 H 6.888295 9.090957 4.065647 5.629526 8.084776 38 H 8.062919 10.287544 5.831205 3.485584 9.092179 39 H 6.602310 8.652930 4.894024 3.488955 7.453167 40 H 5.116497 7.203785 2.530366 5.641518 6.201701 41 H 4.204301 4.547550 4.946231 10.732406 4.596307 42 H 7.133388 6.252672 8.281699 14.929379 7.144987 43 H 6.718438 6.108079 7.438955 14.691258 6.991575 44 H 3.263192 3.959249 4.078582 10.952967 4.120610 45 H 2.518839 4.181066 2.755391 9.197128 3.744999 46 H 5.634518 6.954934 3.005734 9.655991 6.660076 47 H 6.637033 7.922934 3.472519 10.548037 7.742517 48 H 6.093255 6.951989 4.187400 11.338426 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545369 1.563387 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481731 17 C 7.235594 4.807750 4.826264 3.916738 4.666108 18 C 6.679408 4.390978 4.277586 3.673323 4.351218 19 C 10.347831 8.952901 8.929075 8.921616 9.276527 20 C 7.381907 5.363300 5.288544 4.937796 5.488812 21 C 8.360733 6.397275 6.525898 6.143980 6.774997 22 C 9.232012 7.472153 7.590721 7.341205 7.891824 23 C 9.231160 7.661783 7.625732 7.539920 7.941515 24 C 8.353574 6.824154 6.600943 6.600313 6.883982 25 C 7.386224 5.631928 5.348988 5.240461 5.573530 26 C 3.311772 2.515201 1.525466 2.537185 2.999010 27 C 3.726364 3.582284 2.535855 3.621214 3.663818 28 C 4.387838 4.717550 3.805883 4.764232 4.654447 29 C 4.697802 5.074805 4.347838 5.118540 5.095034 30 C 4.370279 4.385465 3.844169 4.417123 4.637813 31 C 3.680517 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222076 6.632730 7.633730 33 H 1.080404 2.863026 3.589624 4.877042 5.918835 34 H 4.372603 2.656764 1.930886 2.491876 3.088203 35 H 4.918772 2.740783 2.164120 1.091901 2.153851 36 H 8.159123 5.768804 5.885701 4.952569 5.662795 37 H 8.603340 6.548650 6.813804 6.306293 7.047976 38 H 10.065437 8.330721 8.550145 8.270629 8.869502 39 H 8.601427 7.280829 6.943087 7.076739 7.226843 40 H 6.842793 5.148909 4.636341 4.618217 4.802283 41 H 4.011856 3.827208 2.732014 3.865217 3.817215 42 H 5.528080 6.121649 5.430623 6.168659 6.058334 43 H 5.016719 5.061875 4.689567 5.088412 5.348844 44 H 2.727282 1.089852 2.184439 2.817561 4.228831 45 H 3.299550 1.089373 2.176967 2.735077 4.180678 46 H 6.067409 4.219744 2.781299 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833551 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297670 6.772065 27 C 4.878536 7.245949 6.567123 10.543409 7.385566 28 C 6.128155 8.532917 7.915707 11.880047 8.763039 29 C 6.575906 8.988722 8.556739 12.921617 9.554519 30 C 5.869213 8.216302 7.963636 12.731313 9.095977 31 C 4.530115 6.858610 6.612029 11.486147 7.766586 32 H 6.769403 7.957521 7.055238 8.848928 7.132067 33 H 5.741950 7.651909 7.229655 11.266967 8.081211 34 H 2.453673 4.203965 3.189468 7.101989 3.792255 35 H 2.120112 4.265579 4.331559 9.799714 5.703169 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821024 2.742540 2.723922 4.582049 2.157935 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401298 40 H 3.782026 4.021518 2.685945 4.591381 2.147495 41 H 4.901566 7.150113 6.297528 9.789719 6.929754 42 H 7.639268 10.054107 9.632433 13.940124 10.624543 43 H 6.509126 8.770632 8.658554 13.618180 9.865807 44 H 3.392229 5.164231 5.014747 9.866606 6.127689 45 H 2.565421 3.951446 3.545405 8.112930 4.480134 46 H 2.769611 4.794697 4.199928 8.596349 5.102771 47 H 2.685558 4.465637 4.390920 9.442429 5.585128 48 H 3.436812 5.699333 5.407602 10.257433 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036411 9.076685 9.033577 7.932777 6.724816 27 C 8.709880 9.618352 9.377315 8.163362 7.079385 28 C 10.090014 11.000059 10.736935 9.502245 8.441010 29 C 10.843804 11.852831 11.716163 10.536986 9.395246 30 C 10.318883 11.426603 11.451795 10.367482 9.138360 31 C 8.964754 10.095012 10.179222 9.145853 7.886325 32 H 7.897617 8.335327 8.060473 7.304288 6.809238 33 H 9.087481 10.043669 10.099954 9.205111 8.157482 34 H 5.115479 6.004646 5.847292 4.733850 3.548308 35 H 6.797515 8.066117 8.394966 7.543241 6.170637 36 H 2.929025 4.246045 5.260268 5.270408 4.274567 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067208 8.694535 7.427773 6.444690 42 H 11.920680 12.919056 12.754170 11.554657 10.434246 43 H 11.041211 12.201037 12.310000 11.272529 10.010941 44 H 7.082610 8.235388 8.546605 7.776885 6.547497 45 H 5.411789 6.506788 6.803243 6.090252 4.906995 46 H 6.456060 7.444787 7.324473 6.170531 4.939525 47 H 6.779974 7.937465 8.092214 7.129689 5.816578 48 H 7.837413 8.941983 8.944495 7.836989 6.554113 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640676 5.631277 6.456297 7.219585 7.227882 33 H 3.152506 3.658035 4.063076 4.065660 3.606341 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760882 4.035744 4.987518 5.043783 4.091860 36 H 7.308864 8.321405 9.603043 10.028559 9.212134 37 H 8.334652 9.148371 10.513998 11.153672 10.504672 38 H 10.052127 10.639405 12.022779 12.845455 12.372781 39 H 8.157751 8.204696 9.491497 10.619026 10.590721 40 H 5.910514 6.148704 7.488510 8.492623 8.328160 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489142 5.708232 6.127470 5.420824 46 H 3.319622 3.649798 4.730397 5.436785 5.220565 47 H 4.009145 4.725442 5.636450 5.960560 5.409211 48 H 2.672756 3.194929 3.929414 4.240292 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990301 4.953299 0.000000 35 H 2.825547 7.126415 4.792957 3.492464 0.000000 36 H 7.857273 8.765734 8.580911 5.244062 5.209952 37 H 9.128975 8.358100 9.264641 5.643377 6.806761 38 H 11.025929 9.087160 10.880730 7.026867 8.932871 39 H 9.444486 7.352771 9.477915 5.017990 8.082222 40 H 7.134380 6.450913 7.574929 2.764715 5.631651 41 H 3.363251 5.289456 4.212916 3.180145 4.519884 42 H 3.383837 8.000946 4.830060 6.932881 6.050260 43 H 2.132238 8.015202 4.114574 6.555060 4.560113 44 H 2.794212 5.157317 2.689421 3.641582 2.568120 45 H 4.096458 4.594621 3.789562 2.556004 3.026347 46 H 4.243841 7.403129 6.244656 2.663203 3.059891 47 H 4.431886 8.588541 6.842333 3.894758 2.516296 48 H 3.073287 7.889850 5.746789 3.763178 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.709059 2.456946 0.000000 39 H 6.282032 4.950820 4.296449 0.000000 40 H 4.743474 4.291363 4.950474 2.471197 0.000000 41 H 8.226060 8.822795 10.110560 7.366421 5.468120 42 H 11.089903 12.235988 13.916823 11.595863 9.511454 43 H 9.717340 11.142998 13.115255 11.548785 9.243323 44 H 6.059922 7.092781 9.040071 8.291393 6.109504 45 H 4.859934 5.513408 7.323188 6.660620 4.598718 46 H 5.802611 6.887160 8.469319 6.397224 4.059815 47 H 5.352924 6.961937 8.866381 7.548860 5.158676 48 H 6.692603 8.111358 9.929706 8.104601 5.718530 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506813 0.000000 45 H 4.571994 7.185128 6.065809 1.770810 0.000000 46 H 3.491021 6.391094 6.054246 4.763599 4.407404 47 H 4.894169 6.874337 5.987933 4.915775 4.826604 48 H 3.557156 5.135885 4.550696 4.420694 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796367481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000008 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3512 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2358 1278. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000036 0.000000110 -0.000000188 2 9 0.000000243 0.000000580 0.000000295 3 9 0.000000139 0.000000704 0.000000183 4 8 -0.000000063 0.000000142 0.000000034 5 7 0.000000293 -0.000000026 0.000000350 6 7 0.000000182 -0.000000170 0.000000375 7 7 0.000000289 -0.000000003 0.000000565 8 7 -0.000000013 -0.000000163 0.000000028 9 7 -0.000000519 -0.000001268 -0.000000634 10 6 0.000000206 -0.000000405 0.000000707 11 6 0.000000367 0.000000151 0.000000643 12 6 0.000000136 0.000000003 0.000000340 13 6 0.000000260 0.000000360 0.000000096 14 6 -0.000000050 0.000000174 -0.000000012 15 6 0.000000043 0.000000521 -0.000000217 16 6 -0.000000287 0.000000288 -0.000000227 17 6 -0.000000231 -0.000000259 -0.000000231 18 6 -0.000000077 -0.000000237 -0.000000398 19 6 -0.000000229 -0.000001223 -0.000000388 20 6 -0.000000253 -0.000000519 -0.000000211 21 6 -0.000000268 -0.000000543 -0.000000448 22 6 -0.000000369 -0.000000931 -0.000000380 23 6 -0.000000453 -0.000000857 -0.000000473 24 6 -0.000000295 -0.000000645 -0.000000590 25 6 -0.000000340 -0.000000596 -0.000000412 26 6 0.000000087 0.000000445 0.000000155 27 6 0.000000117 0.000000481 0.000000101 28 6 0.000000259 0.000000618 0.000000226 29 6 0.000000222 0.000000855 0.000000300 30 6 0.000000296 0.000000818 0.000000317 31 6 0.000000227 0.000000625 0.000000347 32 1 0.000000271 -0.000000383 0.000000556 33 1 0.000000365 0.000000245 0.000000628 34 1 -0.000000071 -0.000000037 -0.000000117 35 1 0.000000013 0.000000355 -0.000000039 36 1 -0.000000143 -0.000000340 -0.000000295 37 1 -0.000000250 -0.000000697 -0.000000319 38 1 -0.000000357 -0.000001096 -0.000000401 39 1 -0.000000305 -0.000000692 -0.000000467 40 1 -0.000000238 -0.000000277 -0.000000364 41 1 0.000000061 0.000000345 0.000000056 42 1 0.000000315 0.000000988 0.000000359 43 1 0.000000338 0.000000949 0.000000425 44 1 0.000000239 0.000000214 0.000000364 45 1 0.000000124 -0.000000045 0.000000250 46 1 -0.000000145 0.000000333 -0.000000331 47 1 -0.000000152 0.000000492 -0.000000370 48 1 -0.000000020 0.000000618 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 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 0.000000265 RMS 0.000000065 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 54 DE= 1.86D-11 DEPred=-1.62D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00262 0.00315 0.00385 0.00786 Eigenvalues --- 0.00970 0.01021 0.01240 0.01545 0.01653 Eigenvalues --- 0.01818 0.01900 0.02020 0.02108 0.02125 Eigenvalues --- 0.02175 0.02191 0.02211 0.02220 0.02229 Eigenvalues --- 0.02235 0.02240 0.02255 0.02263 0.02275 Eigenvalues --- 0.02288 0.02300 0.02319 0.02354 0.02434 Eigenvalues --- 0.02457 0.02498 0.02700 0.03260 0.04382 Eigenvalues --- 0.04680 0.04957 0.05091 0.05427 0.05530 Eigenvalues --- 0.05619 0.06013 0.06661 0.06877 0.07439 Eigenvalues --- 0.07899 0.08451 0.08704 0.09542 0.12708 Eigenvalues --- 0.14985 0.15682 0.15824 0.15955 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16022 0.16048 0.16339 0.17428 0.18017 Eigenvalues --- 0.19024 0.19363 0.21139 0.22000 0.22185 Eigenvalues --- 0.22719 0.23066 0.23372 0.23496 0.23830 Eigenvalues --- 0.24142 0.24591 0.24854 0.24989 0.25021 Eigenvalues --- 0.25113 0.25464 0.25866 0.26256 0.26772 Eigenvalues --- 0.28276 0.29509 0.29931 0.30386 0.31706 Eigenvalues --- 0.33071 0.33649 0.34094 0.34565 0.34704 Eigenvalues --- 0.34747 0.34959 0.35035 0.35474 0.35528 Eigenvalues --- 0.35555 0.35576 0.35595 0.35610 0.35735 Eigenvalues --- 0.35873 0.36007 0.36212 0.36271 0.37544 Eigenvalues --- 0.38806 0.40231 0.40820 0.42704 0.42782 Eigenvalues --- 0.43392 0.43558 0.45974 0.46129 0.46284 Eigenvalues --- 0.47045 0.47315 0.47760 0.47874 0.48154 Eigenvalues --- 0.48538 0.49254 0.51003 0.51252 0.52247 Eigenvalues --- 0.52734 0.53343 0.53898 0.55871 0.59992 Eigenvalues --- 0.64858 0.67022 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.57861846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62450 0.37550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 -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=-7.141698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927241 6.670270 2 9 0 -1.999774 10.814002 2.821654 3 9 0 2.357973 9.390855 -0.063543 4 8 0 1.085908 8.421945 4.459194 5 7 0 1.126934 11.192004 5.092786 6 7 0 2.131421 10.913686 5.954332 7 7 0 2.718923 12.602294 4.576991 8 7 0 -0.490007 7.382044 6.489539 9 7 0 3.765250 4.253781 11.995106 10 6 0 3.058285 11.782555 5.605675 11 6 0 1.499071 12.197937 4.282329 12 6 0 -0.103080 10.428068 5.111497 13 6 0 -0.055682 9.191849 4.174608 14 6 0 -1.349058 8.335763 4.370752 15 6 0 -1.361836 7.112877 3.442861 16 6 0 -1.474884 7.878246 5.800915 17 6 0 -2.192355 7.232012 8.032913 18 6 0 -0.872895 7.015625 7.765425 19 6 0 2.983653 4.723245 11.282523 20 6 0 0.122258 6.433587 8.683383 21 6 0 -0.113990 6.374888 10.060926 22 6 0 0.817819 5.813015 10.915498 23 6 0 2.013638 5.304247 10.400063 24 6 0 2.264845 5.365383 9.027004 25 6 0 1.324008 5.926426 8.180245 26 6 0 0.064274 9.651572 2.725018 27 6 0 1.173747 9.302376 1.959467 28 6 0 1.274963 9.743781 0.651896 29 6 0 0.308088 10.531841 0.054439 30 6 0 -0.803974 10.887753 0.806877 31 6 0 -0.902303 10.445336 2.112536 32 1 0 4.010790 11.832232 6.114260 33 1 0 0.857149 12.599587 3.511689 34 1 0 0.928655 7.988713 5.319973 35 1 0 -2.207873 8.968126 4.136653 36 1 0 -2.742483 7.007083 8.933747 37 1 0 -1.027123 6.786557 10.475314 38 1 0 0.628417 5.773451 11.981762 39 1 0 3.192800 4.971512 8.629104 40 1 0 1.513716 5.969028 7.115019 41 1 0 1.952153 8.688720 2.391532 42 1 0 0.426740 10.856158 -0.972140 43 1 0 -1.595479 11.502522 0.395473 44 1 0 -0.928318 11.083141 4.832858 45 1 0 -0.246539 10.104536 6.141779 46 1 0 -0.475992 6.499788 3.616239 47 1 0 -2.249484 6.504263 3.627349 48 1 0 -1.371562 7.421358 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909026 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475619 3.882941 5.598868 2.841891 0.000000 6 N 5.959754 5.185594 6.211696 3.088253 1.352301 7 N 7.659749 5.342780 5.654925 4.489535 2.188467 8 N 2.551626 5.245104 7.422210 2.772580 4.368204 9 N 9.343159 12.665869 13.182602 9.019004 10.136157 10 C 7.239557 5.854300 6.192794 4.061820 2.083728 11 C 6.630888 4.036182 5.244428 3.802643 1.344332 12 C 4.115632 2.998295 5.823541 2.421512 1.448061 13 C 4.044340 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875225 2.438096 3.848374 15 C 3.699373 3.806729 5.596520 2.956018 5.055245 16 C 1.735503 4.215468 7.167332 2.941680 4.272224 17 C 1.718857 6.326528 9.535129 4.993437 5.945045 18 C 2.540488 6.335487 8.796191 4.092164 5.346444 19 C 8.188876 11.555007 12.284595 7.989971 9.143582 20 C 3.985441 7.619116 9.500135 4.767175 6.045187 21 C 4.700882 8.698792 10.849495 6.083552 7.030428 22 C 6.073392 9.922651 11.649565 6.968661 7.933035 23 C 6.759394 10.192996 11.238594 6.773083 7.976159 24 C 6.291686 9.294127 9.942392 5.621152 7.121968 25 C 4.977411 7.978122 9.001744 4.486705 6.107172 26 C 5.270910 2.370839 3.620097 2.358620 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659313 28 C 7.588978 4.071502 1.345110 4.034664 4.673410 29 C 7.831945 3.614321 2.348999 4.945557 5.146966 30 C 6.918262 2.344078 3.605030 4.794922 4.710624 31 C 5.604871 1.357647 4.059144 3.681562 3.682011 32 H 8.023428 6.928559 6.845245 4.787926 3.125689 33 H 6.819209 3.438964 5.032963 4.289847 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217452 35 H 2.844802 2.275914 6.218304 3.354301 4.120771 36 H 2.454509 7.238918 10.613588 6.056404 6.873058 37 H 4.424727 8.703153 11.371400 6.582787 7.281451 38 H 6.770794 10.780637 12.695131 7.988295 8.778795 39 H 7.115425 9.737761 9.787219 5.807980 7.447676 40 H 4.918462 7.365553 7.997089 3.640499 5.614135 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863669 4.503623 2.588884 5.988262 6.114441 43 H 7.352684 2.554187 4.505509 5.761390 5.438079 44 H 4.186812 2.294645 6.135004 3.358377 2.074481 45 H 3.531385 3.821048 6.767484 2.727199 2.041911 46 H 4.197083 4.643890 5.470870 2.616255 5.173630 47 H 3.436899 4.391509 6.571435 3.936281 5.960085 48 H 4.593311 3.476452 4.882475 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430668 6.419195 0.000000 9 N 9.138637 11.216992 7.629188 0.000000 10 C 1.317411 1.358429 5.721546 9.899852 0.000000 11 C 2.201082 1.318472 5.658713 11.301864 2.086848 12 C 2.437046 3.602312 3.365557 10.023467 3.474633 13 C 3.303871 4.414915 2.970343 10.007210 4.296103 14 C 4.611632 5.898668 2.477258 10.047363 5.729754 15 C 5.740773 6.933436 3.180375 10.373155 6.783887 16 C 4.716235 6.434488 1.300155 8.886156 5.985931 17 C 6.047334 8.056299 2.302716 7.749961 7.359901 18 C 5.244125 7.367369 1.381576 6.857870 6.545404 19 C 8.212032 10.349572 6.489085 1.157180 9.059030 20 C 5.617449 7.852264 2.467264 5.384279 6.834032 21 C 6.519714 8.768096 3.729686 4.825832 7.691258 22 C 7.235713 9.480778 4.874564 3.504871 8.297548 23 C 7.158505 9.363070 5.087011 2.591484 8.126864 24 C 6.343720 8.507742 4.253805 3.506638 7.315404 25 C 5.520812 7.713393 2.875406 4.828103 6.627999 26 C 4.036645 4.379923 4.430531 11.347595 4.669408 27 C 4.412756 4.486476 5.193968 11.529019 4.795582 28 C 5.497093 5.065816 6.539954 12.845624 5.645951 29 C 6.187010 5.527421 7.208931 13.926433 6.320133 30 C 5.925665 5.437298 6.684401 13.786365 6.224642 31 C 4.917544 4.882549 5.358349 12.561314 5.447608 32 H 2.097935 2.150607 6.340519 9.595706 1.080922 33 H 3.229944 2.145012 6.156718 12.250629 3.146001 34 H 3.225604 5.004218 1.936113 8.158027 4.360067 35 H 5.091034 6.137946 3.317045 10.938854 6.149102 36 H 6.920505 8.950679 3.344906 7.700856 8.217670 37 H 6.888313 9.090977 4.065648 5.629526 8.084797 38 H 8.062937 10.287562 5.831206 3.485584 9.092199 39 H 6.602299 8.652919 4.894024 3.488955 7.453155 40 H 5.116483 7.203771 2.530365 5.641518 6.201686 41 H 4.204303 4.547552 4.946232 10.732411 4.596309 42 H 7.133391 6.252675 8.281699 14.929384 7.144990 43 H 6.718440 6.108081 7.438955 14.691261 6.991576 44 H 3.263192 3.959249 4.078582 10.952970 4.120610 45 H 2.518840 4.181066 2.755390 9.197132 3.744999 46 H 5.634516 6.954933 3.005732 9.655988 6.660074 47 H 6.637032 7.922933 3.472520 10.548036 7.742516 48 H 6.093253 6.951987 4.187399 11.338424 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459876 2.976363 2.526769 1.506824 2.481730 17 C 7.235600 4.807755 4.826267 3.916738 4.666105 18 C 6.679412 4.390982 4.277588 3.673323 4.351216 19 C 10.347836 8.952904 8.929079 8.921617 9.276525 20 C 7.381911 5.363304 5.288547 4.937796 5.488810 21 C 8.360745 6.397284 6.525904 6.143981 6.774994 22 C 9.232023 7.472161 7.590726 7.341206 7.891821 23 C 9.231165 7.661786 7.625735 7.539921 7.941513 24 C 8.353571 6.824152 6.600942 6.600313 6.883982 25 C 7.386220 5.631925 5.348987 5.240460 5.573529 26 C 3.311772 2.515201 1.525466 2.537184 2.999010 27 C 3.726365 3.582285 2.535855 3.621213 3.663815 28 C 4.387841 4.717552 3.805883 4.764231 4.654444 29 C 4.697805 5.074806 4.347838 5.118539 5.095033 30 C 4.370281 4.385466 3.844169 4.417123 4.637813 31 C 3.680517 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222075 6.632729 7.633728 33 H 1.080404 2.863026 3.589624 4.877042 5.918836 34 H 4.372601 2.656763 1.930885 2.491875 3.088201 35 H 4.918773 2.740785 2.164121 1.091901 2.153851 36 H 8.159132 5.768811 5.885704 4.952569 5.662791 37 H 8.603357 6.548663 6.813811 6.306295 7.047972 38 H 10.065453 8.330732 8.550152 8.270631 8.869499 39 H 8.601418 7.280823 6.943084 7.076738 7.226844 40 H 6.842781 5.148900 4.636336 4.618216 4.802285 41 H 4.011858 3.827209 2.732014 3.865215 3.817211 42 H 5.528083 6.121651 5.430623 6.168658 6.058332 43 H 5.016721 5.061876 4.689568 5.088411 5.348845 44 H 2.727282 1.089852 2.184439 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067408 4.219744 2.781299 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398057 26 C 3.869733 6.254630 5.764739 10.297674 6.772068 27 C 4.878536 7.245950 6.567125 10.543414 7.385569 28 C 6.128154 8.532918 7.915708 11.880052 8.763041 29 C 6.575905 8.988722 8.556740 12.921621 9.554521 30 C 5.869213 8.216303 7.963637 12.731317 9.095979 31 C 4.530115 6.858612 6.612030 11.486151 7.766588 32 H 6.769403 7.957528 7.055242 8.848935 7.132071 33 H 5.741950 7.651915 7.229658 11.266971 8.081215 34 H 2.453673 4.203968 3.189470 7.101993 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742538 2.723923 4.582048 2.157935 38 H 6.859805 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870706 4.631869 2.673202 3.401299 40 H 3.782026 4.021519 2.685946 4.591381 2.147495 41 H 4.901566 7.150114 6.297529 9.789725 6.929757 42 H 7.639267 10.054107 9.632434 13.940129 10.624545 43 H 6.509126 8.770633 8.658555 13.618183 9.865808 44 H 3.392230 5.164237 5.014750 9.866609 6.127692 45 H 2.565422 3.951453 3.545409 8.112933 4.480137 46 H 2.769610 4.794691 4.199924 8.596346 5.102767 47 H 2.685558 4.465633 4.390918 9.442428 5.585126 48 H 3.436812 5.699331 5.407600 10.257431 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036417 9.076691 9.033581 7.932778 6.724816 27 C 8.709885 9.618358 9.377320 8.163363 7.079385 28 C 10.090019 11.000065 10.736940 9.502246 8.441010 29 C 10.843809 11.852836 11.716167 10.536987 9.395246 30 C 10.318888 11.426608 11.451799 10.367483 9.138360 31 C 8.964759 10.095017 10.179225 9.145853 7.886324 32 H 7.897632 8.335342 8.060479 7.304283 6.809232 33 H 9.087491 10.043679 10.099958 9.205108 8.157478 34 H 5.115484 6.004652 5.847295 4.733851 3.548308 35 H 6.797517 8.066118 8.394967 7.543241 6.170636 36 H 2.929023 4.246043 5.260268 5.270408 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272991 9.067215 8.694540 7.427775 6.444690 42 H 11.920685 12.919062 12.754174 11.554658 10.434246 43 H 11.041215 12.201042 12.310003 11.272529 10.010940 44 H 7.082618 8.235395 8.546608 7.776883 6.547495 45 H 5.411798 6.506796 6.803246 6.090250 4.906992 46 H 6.456055 7.444782 7.324469 6.170530 4.939523 47 H 6.779970 7.937461 8.092213 7.129690 5.816580 48 H 7.837410 8.941980 8.944493 7.836988 6.554111 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640677 5.631279 6.456300 7.219588 7.227884 33 H 3.152506 3.658036 4.063079 4.065663 3.606343 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308866 8.321406 9.603043 10.028559 9.212135 37 H 8.334659 9.148378 10.514005 11.153679 10.504678 38 H 10.052134 10.639413 12.022788 12.845463 12.372788 39 H 8.157749 8.204695 9.491497 10.619025 10.590720 40 H 5.910510 6.148700 7.488507 8.492620 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319624 3.649798 4.730397 5.436786 5.220567 47 H 4.009143 4.725439 5.636446 5.960557 5.409209 48 H 2.672755 3.194924 3.929408 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990299 4.953298 0.000000 35 H 2.825547 7.126416 4.792958 3.492464 0.000000 36 H 7.857275 8.765744 8.580918 5.244065 5.209952 37 H 9.128981 8.358122 9.264657 5.643384 6.806763 38 H 11.025936 9.087182 10.880744 7.026875 8.932873 39 H 9.444484 7.352757 9.477908 5.017988 8.082221 40 H 7.134377 6.450897 7.574918 2.764709 5.631650 41 H 3.363251 5.289458 4.212917 3.180146 4.519882 42 H 3.383837 8.000950 4.830064 6.932881 6.050258 43 H 2.132238 8.015203 4.114576 6.555060 4.560112 44 H 2.794213 5.157317 2.689421 3.641582 2.568122 45 H 4.096459 4.594621 3.789562 2.556003 3.026349 46 H 4.243844 7.403126 6.244657 2.663201 3.059891 47 H 4.431886 8.588540 6.842333 3.894758 2.516296 48 H 3.073288 7.889847 5.746789 3.763175 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291363 4.950474 2.471197 0.000000 41 H 8.226062 8.822802 10.110569 7.366421 5.468116 42 H 11.089903 12.235995 13.916830 11.595863 9.511451 43 H 9.717341 11.143004 13.115261 11.548783 9.243320 44 H 6.059929 7.092793 9.040082 8.291388 6.109497 45 H 4.859942 5.513422 7.323200 6.660614 4.598709 46 H 5.802604 6.887154 8.469313 6.397224 4.059816 47 H 5.352918 6.961930 8.866376 7.548863 5.158682 48 H 6.692600 8.111356 9.929703 8.104600 5.718530 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770809 0.000000 46 H 3.491019 6.391095 6.054249 4.763600 4.407403 47 H 4.894165 6.874334 5.987933 4.915776 4.826605 48 H 3.557149 5.135882 4.550698 4.420695 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793307896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000010 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2448 1408. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000047 0.000000077 -0.000000197 2 9 0.000000261 0.000000563 0.000000300 3 9 0.000000149 0.000000718 0.000000184 4 8 -0.000000050 0.000000128 0.000000071 5 7 0.000000226 -0.000000016 0.000000310 6 7 0.000000172 -0.000000092 0.000000408 7 7 0.000000250 0.000000005 0.000000649 8 7 -0.000000067 -0.000000205 -0.000000112 9 7 -0.000000484 -0.000001273 -0.000000624 10 6 0.000000297 -0.000000443 0.000000650 11 6 0.000000405 0.000000109 0.000000654 12 6 0.000000136 -0.000000059 0.000000293 13 6 0.000000199 0.000000424 0.000000029 14 6 -0.000000030 0.000000171 0.000000007 15 6 0.000000040 0.000000512 -0.000000193 16 6 -0.000000274 0.000000186 -0.000000190 17 6 -0.000000279 -0.000000169 -0.000000196 18 6 -0.000000066 -0.000000210 -0.000000461 19 6 -0.000000411 -0.000001126 -0.000000523 20 6 -0.000000237 -0.000000524 -0.000000173 21 6 -0.000000261 -0.000000592 -0.000000418 22 6 -0.000000150 -0.000000926 -0.000000449 23 6 -0.000000435 -0.000000866 -0.000000438 24 6 -0.000000363 -0.000000743 -0.000000417 25 6 -0.000000281 -0.000000597 -0.000000396 26 6 0.000000071 0.000000435 0.000000203 27 6 0.000000155 0.000000479 0.000000081 28 6 0.000000242 0.000000613 0.000000267 29 6 0.000000241 0.000000877 0.000000287 30 6 0.000000316 0.000000806 0.000000301 31 6 0.000000187 0.000000618 0.000000395 32 1 0.000000271 -0.000000370 0.000000560 33 1 0.000000352 0.000000240 0.000000620 34 1 -0.000000006 -0.000000068 -0.000000089 35 1 0.000000015 0.000000396 -0.000000024 36 1 -0.000000139 -0.000000304 -0.000000272 37 1 -0.000000241 -0.000000614 -0.000000313 38 1 -0.000000326 -0.000001014 -0.000000420 39 1 -0.000000368 -0.000000742 -0.000000479 40 1 -0.000000281 -0.000000338 -0.000000406 41 1 0.000000072 0.000000351 0.000000049 42 1 0.000000312 0.000000994 0.000000368 43 1 0.000000338 0.000000946 0.000000420 44 1 0.000000205 0.000000233 0.000000338 45 1 0.000000148 -0.000000040 0.000000261 46 1 -0.000000172 0.000000351 -0.000000351 47 1 -0.000000160 0.000000479 -0.000000362 48 1 -0.000000023 0.000000622 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 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 0.000000253 RMS 0.000000062 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 55 DE= 4.32D-11 DEPred=-7.14D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00363 0.00415 0.00783 Eigenvalues --- 0.00943 0.01012 0.01194 0.01568 0.01655 Eigenvalues --- 0.01818 0.01899 0.02022 0.02108 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02229 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02274 Eigenvalues --- 0.02288 0.02299 0.02323 0.02356 0.02433 Eigenvalues --- 0.02473 0.02498 0.02694 0.03268 0.04384 Eigenvalues --- 0.04656 0.04959 0.05094 0.05421 0.05525 Eigenvalues --- 0.05621 0.06022 0.06658 0.06876 0.07199 Eigenvalues --- 0.07480 0.08442 0.08650 0.09545 0.12689 Eigenvalues --- 0.14990 0.15488 0.15807 0.15932 0.15978 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16021 0.16043 0.16308 0.17433 0.17952 Eigenvalues --- 0.19016 0.19306 0.21278 0.21939 0.22047 Eigenvalues --- 0.22782 0.23079 0.23268 0.23508 0.23824 Eigenvalues --- 0.24108 0.24592 0.24838 0.24983 0.25020 Eigenvalues --- 0.25088 0.25487 0.25857 0.26259 0.26525 Eigenvalues --- 0.28224 0.29535 0.29903 0.30361 0.31523 Eigenvalues --- 0.33047 0.33712 0.34005 0.34566 0.34701 Eigenvalues --- 0.34737 0.34961 0.35033 0.35472 0.35528 Eigenvalues --- 0.35552 0.35572 0.35597 0.35604 0.35724 Eigenvalues --- 0.35880 0.36013 0.36216 0.36277 0.37482 Eigenvalues --- 0.38645 0.40225 0.40810 0.42688 0.42779 Eigenvalues --- 0.43292 0.43523 0.45843 0.46105 0.46352 Eigenvalues --- 0.47038 0.47317 0.47813 0.47832 0.48138 Eigenvalues --- 0.48514 0.49128 0.50857 0.51130 0.52111 Eigenvalues --- 0.52673 0.53292 0.53889 0.55694 0.59951 Eigenvalues --- 0.64404 0.66950 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.98716379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40653487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.074524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927265 6.670276 2 9 0 -1.999784 10.813983 2.821644 3 9 0 2.357992 9.390880 -0.063531 4 8 0 1.085914 8.421960 4.459202 5 7 0 1.126913 11.192015 5.092790 6 7 0 2.131392 10.913712 5.954351 7 7 0 2.718896 12.602315 4.577006 8 7 0 -0.490005 7.382031 6.489532 9 7 0 3.765242 4.253745 11.995091 10 6 0 3.058253 11.782586 5.605699 11 6 0 1.499051 12.197946 4.282331 12 6 0 -0.103096 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349052 8.335752 4.370746 15 6 0 -1.361808 7.112862 3.442861 16 6 0 -1.474881 7.878242 5.800910 17 6 0 -2.192344 7.232038 8.032920 18 6 0 -0.872889 7.015629 7.765423 19 6 0 2.983647 4.723217 11.282511 20 6 0 0.122262 6.433584 8.683379 21 6 0 -0.113951 6.374959 10.060932 22 6 0 0.817856 5.813077 10.915501 23 6 0 2.013634 5.304227 10.400054 24 6 0 2.264805 5.365290 9.026984 25 6 0 1.323971 5.926342 8.180227 26 6 0 0.064276 9.651574 2.725018 27 6 0 1.173756 9.302388 1.959473 28 6 0 1.274974 9.743794 0.651902 29 6 0 0.308094 10.531844 0.054441 30 6 0 -0.803974 10.887746 0.806874 31 6 0 -0.902306 10.445328 2.112532 32 1 0 4.010752 11.832275 6.114295 33 1 0 0.857135 12.599585 3.511681 34 1 0 0.928658 7.988716 5.319974 35 1 0 -2.207871 8.968104 4.136638 36 1 0 -2.742468 7.007120 8.933759 37 1 0 -1.027050 6.786694 10.475325 38 1 0 0.628484 5.773570 11.981773 39 1 0 3.192729 4.971355 8.629075 40 1 0 1.513650 5.968890 7.114994 41 1 0 1.952167 8.688740 2.391542 42 1 0 0.426749 10.856163 -0.972137 43 1 0 -1.595483 11.502507 0.395465 44 1 0 -0.928337 11.083137 4.832853 45 1 0 -0.246556 10.104538 6.141778 46 1 0 -0.475960 6.499782 3.616250 47 1 0 -2.249452 6.504241 3.627342 48 1 0 -1.371525 7.421339 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475588 3.882943 5.598865 2.841887 0.000000 6 N 5.959719 5.185597 6.211704 3.088256 1.352301 7 N 7.659717 5.342786 5.654922 4.489530 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368213 9 N 9.343157 12.665874 13.182597 9.019004 10.136179 10 C 7.239522 5.854305 6.192801 4.061821 2.083728 11 C 6.630859 4.036187 5.244418 3.802636 1.344332 12 C 4.115603 2.998295 5.823540 2.421510 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699394 3.806734 5.596522 2.956016 5.055244 16 C 1.735502 4.215462 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535128 4.993430 5.945019 18 C 2.540487 6.335482 8.796188 4.092160 5.346436 19 C 8.188874 11.555011 12.284591 7.989971 9.143602 20 C 3.985441 7.619114 9.500132 4.767172 6.045190 21 C 4.700884 8.698769 10.849471 6.083524 7.030377 22 C 6.073393 9.922634 11.649542 6.968638 7.932997 23 C 6.759392 10.192999 11.238590 6.773082 7.976175 24 C 6.291681 9.294150 9.942410 5.621179 7.122037 25 C 4.977406 7.978145 9.001765 4.486737 6.107243 26 C 5.270902 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651701 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673409 29 C 7.831939 3.614321 2.348999 4.945557 5.146965 30 C 6.918253 2.344078 3.605030 4.794922 4.710625 31 C 5.604859 1.357647 4.059144 3.681562 3.682012 32 H 8.023392 6.928564 6.845258 4.787929 3.125689 33 H 6.819183 3.438969 5.032941 4.289835 2.133996 34 H 4.132131 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275912 6.218300 3.354302 4.120776 36 H 2.454511 7.238904 10.613587 6.056396 6.873026 37 H 4.424730 8.703109 11.371358 6.582739 7.281353 38 H 6.770797 10.780608 12.695096 7.988259 8.778727 39 H 7.115420 9.737800 9.787256 5.808028 7.447786 40 H 4.918454 7.365596 7.997134 3.640569 5.614260 41 H 6.570812 4.507722 2.585552 2.257606 3.774145 42 H 8.863665 4.503623 2.588884 5.988263 6.114440 43 H 7.352674 2.554187 4.505509 5.761391 5.438080 44 H 4.186781 2.294646 6.135003 3.358376 2.074482 45 H 3.531350 3.821048 6.767483 2.727198 2.041910 46 H 4.197102 4.643896 5.470879 2.616254 5.173628 47 H 3.436934 4.391510 6.571436 3.936281 5.960085 48 H 4.593331 3.476460 4.882472 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430678 6.419203 0.000000 9 N 9.138663 11.217016 7.629187 0.000000 10 C 1.317411 1.358429 5.721554 9.899879 0.000000 11 C 2.201082 1.318472 5.658720 11.301885 2.086848 12 C 2.437045 3.602312 3.365566 10.023483 3.474633 13 C 3.303874 4.414914 2.970346 10.007213 4.296105 14 C 4.611634 5.898670 2.477256 10.047359 5.729757 15 C 5.740774 6.933435 3.180361 10.373131 6.783888 16 C 4.716230 6.434483 1.300156 8.886155 5.985927 17 C 6.047302 8.056271 2.302716 7.749959 7.359868 18 C 5.244114 7.367359 1.381575 6.857868 6.545393 19 C 8.212055 10.349593 6.489083 1.157180 9.059054 20 C 5.617450 7.852264 2.467263 5.384277 6.834031 21 C 6.519651 8.768034 3.729679 4.825832 7.691190 22 C 7.235665 9.480729 4.874558 3.504871 8.297494 23 C 7.158523 9.363085 5.087009 2.591484 8.126881 24 C 6.343805 8.507822 4.253809 3.506637 7.315494 25 C 5.520898 7.713471 2.875412 4.828102 6.628086 26 C 4.036651 4.379924 4.430532 11.347597 4.669414 27 C 4.412764 4.486474 5.193968 11.529017 4.795589 28 C 5.497101 5.065815 6.539954 12.845622 5.645959 29 C 6.187017 5.527423 7.208930 13.926432 6.320141 30 C 5.925671 5.437302 6.684401 13.786367 6.224649 31 C 4.917548 4.882553 5.358350 12.561317 5.447614 32 H 2.097935 2.150607 6.340527 9.595736 1.080922 33 H 3.229944 2.145013 6.156724 12.250648 3.146001 34 H 3.225616 5.004223 1.936114 8.158027 4.360076 35 H 5.091039 6.137951 3.317047 10.938855 6.149107 36 H 6.920465 8.950642 3.344906 7.700851 8.217629 37 H 6.888196 9.090860 4.065636 5.629528 8.084671 38 H 8.062853 10.287475 5.831198 3.485584 9.092105 39 H 6.602438 8.653053 4.894031 3.488954 7.453305 40 H 5.116636 7.203911 2.530377 5.641519 6.201841 41 H 4.204311 4.547548 4.946232 10.732408 4.596315 42 H 7.133398 6.252677 8.281699 14.929383 7.144999 43 H 6.718444 6.108087 7.438955 14.691264 6.991584 44 H 3.263190 3.959251 4.078591 10.952988 4.120610 45 H 2.518834 4.181065 2.755403 9.197151 3.744995 46 H 5.634517 6.954931 3.005713 9.655954 6.660074 47 H 6.637033 7.922932 3.472506 10.548010 7.742517 48 H 6.093253 6.951985 4.187386 11.338397 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976359 2.526768 1.506824 2.481731 17 C 7.235576 4.807734 4.826258 3.916739 4.666116 18 C 6.679404 4.390976 4.277584 3.673321 4.351212 19 C 10.347855 8.952919 8.929081 8.921613 9.276502 20 C 7.381913 5.363306 5.288546 4.937793 5.488799 21 C 8.360692 6.397245 6.525878 6.143972 6.774992 22 C 9.231983 7.472134 7.590706 7.341198 7.891814 23 C 9.231180 7.661799 7.625737 7.539917 7.941492 24 C 8.353640 6.824203 6.600968 6.600315 6.883950 25 C 7.386289 5.631980 5.349017 5.240463 5.573498 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726358 3.582284 2.535855 3.621213 3.663816 28 C 4.387834 4.717551 3.805883 4.764231 4.654447 29 C 4.697800 5.074805 4.347837 5.118539 5.095037 30 C 4.370281 4.385465 3.844169 4.417123 4.637818 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222079 6.632732 7.633729 33 H 1.080404 2.863027 3.589618 4.877040 5.918831 34 H 4.372604 2.656770 1.930886 2.491872 3.088189 35 H 4.918778 2.740790 2.164122 1.091901 2.153851 36 H 8.159101 5.768785 5.885693 4.952571 5.662806 37 H 8.603256 6.548586 6.813764 6.306279 7.047979 38 H 10.065381 8.330683 8.550120 8.270619 8.869497 39 H 8.601531 7.280904 6.943129 7.076744 7.226803 40 H 6.842904 5.148996 4.636394 4.618224 4.802238 41 H 4.011848 3.827208 2.732014 3.865216 3.817210 42 H 5.528079 6.121650 5.430623 6.168658 6.058337 43 H 5.016723 5.061875 4.689567 5.088411 5.348851 44 H 2.727286 1.089852 2.184440 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735079 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172050 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933466 3.763015 2.452833 2.418638 25 C 4.159885 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764734 10.297675 6.772066 27 C 4.878536 7.245946 6.567121 10.543413 7.385566 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575904 8.988717 8.556736 12.921621 9.554519 30 C 5.869210 8.216296 7.963633 12.731318 9.095977 31 C 4.530112 6.858603 6.612026 11.486153 7.766586 32 H 6.769399 7.957493 7.055229 8.848961 7.132070 33 H 5.741946 7.651894 7.229652 11.266988 8.081217 34 H 2.453672 4.203961 3.189466 7.101993 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821015 2.742551 2.723921 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401659 39 H 6.183453 5.870698 4.631868 2.673201 3.401298 40 H 3.782031 4.021507 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789722 6.929754 42 H 7.639266 10.054103 9.632431 13.940127 10.624543 43 H 6.509123 8.770625 8.658551 13.618185 9.865807 44 H 3.392226 5.164214 5.014745 9.866625 6.127696 45 H 2.565418 3.951426 3.545402 8.112951 4.480141 46 H 2.769610 4.794700 4.199915 8.596314 5.102749 47 H 2.685561 4.465654 4.390918 9.442404 5.585117 48 H 3.436812 5.699341 5.407595 10.257406 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076670 9.033581 7.932801 6.724841 27 C 8.709860 9.618336 9.377318 8.163385 7.079410 28 C 10.089995 11.000043 10.736938 9.502266 8.441032 29 C 10.843785 11.852815 11.716166 10.537008 9.395268 30 C 10.318865 11.426589 11.451799 10.367504 9.138382 31 C 8.964735 10.094997 10.179226 9.145875 7.886348 32 H 7.897557 8.335281 8.060497 7.304382 6.809326 33 H 9.087445 10.043644 10.099971 9.205169 8.157539 34 H 5.115459 6.004631 5.847295 4.733875 3.548339 35 H 6.797512 8.066114 8.394968 7.543248 6.170644 36 H 2.929035 4.246050 5.260263 5.270396 4.274555 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272966 9.067192 8.694536 7.427796 6.444715 42 H 11.920661 12.919041 12.754173 11.554677 10.434267 43 H 11.041193 12.201023 12.310004 11.272550 10.010962 44 H 7.082583 8.235371 8.546621 7.776932 6.547545 45 H 5.411757 6.506769 6.803261 6.090306 4.907052 46 H 6.456048 7.444769 7.324440 6.170487 4.939481 47 H 6.779982 7.937465 8.092192 7.129647 5.816536 48 H 7.837405 8.941970 8.944471 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640684 5.631289 6.456312 7.219599 7.227893 33 H 3.152496 3.658019 4.063060 4.065649 3.606335 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334614 9.148334 10.513962 11.153636 10.504635 38 H 10.052101 10.639378 12.022753 12.845429 12.372756 39 H 8.157791 8.204736 9.491536 10.619063 10.590758 40 H 5.910561 6.148751 7.488553 8.492663 8.328200 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319630 3.649805 4.730407 5.436796 5.220576 47 H 4.009144 4.725439 5.636447 5.960558 5.409211 48 H 2.672754 3.194920 3.929408 4.240292 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990310 4.953297 0.000000 35 H 2.825544 7.126421 4.792962 3.492463 0.000000 36 H 7.857265 8.765698 8.580893 5.244057 5.209955 37 H 9.128937 8.357986 9.264567 5.643341 6.806750 38 H 11.025904 9.087075 10.880681 7.026844 8.932866 39 H 9.444524 7.352925 9.478007 5.018031 8.082232 40 H 7.134422 6.451062 7.575024 2.764781 5.631662 41 H 3.363251 5.289468 4.212898 3.180145 4.519880 42 H 3.383837 8.000962 4.830049 6.932881 6.050254 43 H 2.132238 8.015213 4.114573 6.555060 4.560108 44 H 2.794213 5.157315 2.689427 3.641587 2.568129 45 H 4.096458 4.594616 3.789565 2.556010 3.026355 46 H 4.243852 7.403127 6.244651 2.663185 3.059891 47 H 4.431887 8.588541 6.842330 3.894747 2.516294 48 H 3.073294 7.889847 5.746783 3.763160 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950475 2.471199 0.000000 41 H 8.226059 8.822758 10.110533 7.366462 5.468170 42 H 11.089899 12.235952 13.916797 11.595900 9.511493 43 H 9.717332 11.142962 13.115231 11.548821 9.243360 44 H 6.059902 7.092719 9.040036 8.291464 6.109582 45 H 4.859911 5.513338 7.323150 6.660698 4.598811 46 H 5.802616 6.887157 8.469306 6.397170 4.059754 47 H 5.352945 6.961963 8.866392 7.548802 5.158610 48 H 6.692614 8.111358 9.929697 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506813 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391106 6.054259 4.763603 4.407401 47 H 4.894164 6.874335 5.987935 4.915780 4.826606 48 H 3.557141 5.135886 4.550706 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795323673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000020 0.000017 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000153 0.000000097 -0.000000070 2 9 0.000000306 0.000000603 0.000000260 3 9 0.000000321 0.000000642 0.000000061 4 8 0.000000159 -0.000000079 -0.000000003 5 7 0.000000099 0.000000284 0.000000402 6 7 0.000000355 -0.000000228 0.000000528 7 7 0.000000409 0.000000048 0.000000729 8 7 -0.000000311 0.000000074 -0.000000361 9 7 -0.000000542 -0.000001255 -0.000000652 10 6 0.000000209 -0.000000360 0.000000466 11 6 0.000000237 -0.000000200 0.000000642 12 6 0.000000204 -0.000000138 0.000000187 13 6 -0.000000213 0.000000424 0.000000056 14 6 0.000000117 0.000000365 -0.000000011 15 6 -0.000000152 0.000000500 -0.000000202 16 6 0.000000314 -0.000000115 -0.000000093 17 6 -0.000000234 -0.000000163 -0.000000327 18 6 -0.000000137 -0.000000313 -0.000000118 19 6 -0.000000358 -0.000001145 -0.000000505 20 6 -0.000000222 -0.000000454 -0.000000371 21 6 -0.000000259 -0.000000726 -0.000000363 22 6 -0.000000281 -0.000000893 -0.000000503 23 6 -0.000000361 -0.000000910 -0.000000441 24 6 -0.000000379 -0.000000678 -0.000000389 25 6 -0.000000220 -0.000000467 -0.000000365 26 6 0.000000138 0.000000448 0.000000197 27 6 0.000000258 0.000000428 0.000000078 28 6 -0.000000083 0.000000725 0.000000453 29 6 0.000000347 0.000000857 0.000000194 30 6 0.000000338 0.000000793 0.000000336 31 6 0.000000110 0.000000640 0.000000352 32 1 0.000000264 -0.000000375 0.000000572 33 1 0.000000379 0.000000329 0.000000637 34 1 -0.000000040 -0.000000006 -0.000000047 35 1 0.000000053 0.000000452 0.000000028 36 1 -0.000000203 -0.000000281 -0.000000298 37 1 -0.000000250 -0.000000708 -0.000000259 38 1 -0.000000374 -0.000001054 -0.000000415 39 1 -0.000000337 -0.000000704 -0.000000506 40 1 -0.000000212 -0.000000351 -0.000000377 41 1 0.000000057 0.000000361 0.000000034 42 1 0.000000288 0.000000986 0.000000389 43 1 0.000000320 0.000000947 0.000000429 44 1 0.000000191 0.000000235 0.000000309 45 1 0.000000107 -0.000000037 0.000000266 46 1 -0.000000109 0.000000345 -0.000000326 47 1 -0.000000130 0.000000474 -0.000000369 48 1 -0.000000020 0.000000582 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -1.05D-11 DEPred=-4.07D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00310 0.00327 0.00386 0.00791 Eigenvalues --- 0.00978 0.00999 0.01210 0.01559 0.01653 Eigenvalues --- 0.01818 0.01898 0.02019 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02213 0.02220 0.02228 Eigenvalues --- 0.02235 0.02240 0.02254 0.02263 0.02273 Eigenvalues --- 0.02286 0.02299 0.02325 0.02362 0.02430 Eigenvalues --- 0.02456 0.02499 0.02698 0.03271 0.04356 Eigenvalues --- 0.04666 0.04992 0.05102 0.05421 0.05514 Eigenvalues --- 0.05616 0.06027 0.06659 0.06864 0.07388 Eigenvalues --- 0.07553 0.08443 0.08685 0.09536 0.12678 Eigenvalues --- 0.14950 0.15485 0.15782 0.15934 0.15980 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16024 0.16045 0.16258 0.17423 0.17939 Eigenvalues --- 0.19010 0.19263 0.21141 0.21951 0.22014 Eigenvalues --- 0.22627 0.23051 0.23342 0.23505 0.23842 Eigenvalues --- 0.24134 0.24588 0.24843 0.24969 0.25017 Eigenvalues --- 0.25059 0.25450 0.25838 0.26241 0.26609 Eigenvalues --- 0.28338 0.29543 0.29875 0.30360 0.31519 Eigenvalues --- 0.33052 0.33714 0.33994 0.34564 0.34694 Eigenvalues --- 0.34735 0.34965 0.35040 0.35474 0.35529 Eigenvalues --- 0.35558 0.35570 0.35592 0.35602 0.35730 Eigenvalues --- 0.35886 0.36026 0.36225 0.36264 0.37602 Eigenvalues --- 0.38764 0.40161 0.40804 0.42736 0.42762 Eigenvalues --- 0.43327 0.43518 0.45807 0.46104 0.46346 Eigenvalues --- 0.47038 0.47318 0.47841 0.47874 0.48143 Eigenvalues --- 0.48489 0.49006 0.50807 0.50889 0.52136 Eigenvalues --- 0.52664 0.53362 0.53889 0.55757 0.59975 Eigenvalues --- 0.64246 0.66829 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.21242295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44587007D-03 Quartic linear search produced a step of -0.42873. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.459999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927259 6.670275 2 9 0 -1.999780 10.813989 2.821647 3 9 0 2.357987 9.390872 -0.063534 4 8 0 1.085912 8.421954 4.459200 5 7 0 1.126919 11.192011 5.092789 6 7 0 2.131403 10.913701 5.954343 7 7 0 2.718904 12.602307 4.577000 8 7 0 -0.490007 7.382035 6.489534 9 7 0 3.765246 4.253759 11.995095 10 6 0 3.058265 11.782573 5.605688 11 6 0 1.499056 12.197944 4.282332 12 6 0 -0.103091 10.428069 5.111496 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349054 8.335755 4.370748 15 6 0 -1.361818 7.112867 3.442861 16 6 0 -1.474883 7.878243 5.800912 17 6 0 -2.192348 7.232031 8.032918 18 6 0 -0.872892 7.015628 7.765424 19 6 0 2.983650 4.723227 11.282514 20 6 0 0.122260 6.433585 8.683380 21 6 0 -0.113965 6.374933 10.060930 22 6 0 0.817843 5.813055 10.915499 23 6 0 2.013636 5.304234 10.400057 24 6 0 2.264819 5.365324 9.026991 25 6 0 1.323984 5.926372 8.180233 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173754 9.302384 1.959471 28 6 0 1.274971 9.743790 0.651901 29 6 0 0.308093 10.531844 0.054441 30 6 0 -0.803973 10.887749 0.806875 31 6 0 -0.902304 10.445331 2.112533 32 1 0 4.010767 11.832257 6.114278 33 1 0 0.857136 12.599588 3.511687 34 1 0 0.928657 7.988715 5.319974 35 1 0 -2.207872 8.968111 4.136643 36 1 0 -2.742473 7.007111 8.933756 37 1 0 -1.027077 6.786643 10.475322 38 1 0 0.628460 5.773526 11.981768 39 1 0 3.192754 4.971413 8.629085 40 1 0 1.513673 5.968940 7.115003 41 1 0 1.952163 8.688733 2.391539 42 1 0 0.426748 10.856162 -0.972138 43 1 0 -1.595481 11.502512 0.395468 44 1 0 -0.928331 11.083138 4.832853 45 1 0 -0.246551 10.104537 6.141778 46 1 0 -0.475971 6.499783 3.616247 47 1 0 -2.249464 6.504248 3.627344 48 1 0 -1.371537 7.421344 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475597 3.882941 5.598866 2.841889 0.000000 6 N 5.959730 5.185595 6.211698 3.088253 1.352301 7 N 7.659726 5.342783 5.654921 4.489532 2.188467 8 N 2.551626 5.245104 7.422210 2.772581 4.368211 9 N 9.343158 12.665872 13.182597 9.019003 10.136170 10 C 7.239532 5.854302 6.192794 4.061819 2.083728 11 C 6.630867 4.036184 5.244422 3.802640 1.344331 12 C 4.115610 2.998295 5.823540 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699388 3.806732 5.596522 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941680 4.272221 17 C 1.718857 6.326520 9.535129 4.993432 5.945026 18 C 2.540488 6.335484 8.796189 4.092161 5.346438 19 C 8.188875 11.555009 12.284591 7.989969 9.143594 20 C 3.985441 7.619115 9.500133 4.767173 6.045188 21 C 4.700883 8.698777 10.849479 6.083533 7.030395 22 C 6.073393 9.922640 11.649549 6.968646 7.933011 23 C 6.759393 10.192997 11.238591 6.773081 7.976169 24 C 6.291683 9.294141 9.942402 5.621168 7.122011 25 C 4.977408 7.978136 9.001757 4.486724 6.107217 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034665 4.673409 29 C 7.831941 3.614321 2.348999 4.945557 5.146965 30 C 6.918256 2.344078 3.605030 4.794922 4.710624 31 C 5.604863 1.357647 4.059144 3.681562 3.682011 32 H 8.023403 6.928561 6.845247 4.787925 3.125689 33 H 6.819189 3.438967 5.032953 4.289842 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238908 10.613587 6.056399 6.873035 37 H 4.424730 8.703126 11.371374 6.582757 7.281389 38 H 6.770796 10.780618 12.695108 7.988271 8.778752 39 H 7.115422 9.737785 9.787241 5.808009 7.447745 40 H 4.918457 7.365579 7.997117 3.640542 5.614214 41 H 6.570813 4.507722 2.585551 2.257606 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114439 43 H 7.352677 2.554187 4.505509 5.761391 5.438078 44 H 4.186790 2.294644 6.135002 3.358376 2.074482 45 H 3.531360 3.821047 6.767484 2.727199 2.041910 46 H 4.197096 4.643895 5.470878 2.616254 5.173629 47 H 3.436924 4.391510 6.571437 3.936281 5.960085 48 H 4.593325 3.476458 4.882474 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419201 0.000000 9 N 9.138652 11.217006 7.629187 0.000000 10 C 1.317411 1.358429 5.721551 9.899869 0.000000 11 C 2.201082 1.318472 5.658718 11.301877 2.086848 12 C 2.437045 3.602312 3.365563 10.023476 3.474633 13 C 3.303871 4.414914 2.970345 10.007210 4.296103 14 C 4.611633 5.898668 2.477256 10.047359 5.729755 15 C 5.740772 6.933435 3.180365 10.373138 6.783885 16 C 4.716231 6.434484 1.300155 8.886155 5.985927 17 C 6.047312 8.056279 2.302716 7.749960 7.359878 18 C 5.244118 7.367362 1.381575 6.857869 6.545397 19 C 8.212046 10.349585 6.489084 1.157180 9.059044 20 C 5.617449 7.852264 2.467263 5.384278 6.834031 21 C 6.519674 8.768057 3.729682 4.825832 7.691215 22 C 7.235683 9.480747 4.874560 3.504871 8.297514 23 C 7.158516 9.363079 5.087009 2.591484 8.126875 24 C 6.343773 8.507793 4.253807 3.506637 7.315460 25 C 5.520866 7.713443 2.875409 4.828102 6.628054 26 C 4.036647 4.379922 4.430532 11.347595 4.669410 27 C 4.412758 4.486473 5.193968 11.529016 4.795583 28 C 5.497095 5.065813 6.539954 12.845621 5.645952 29 C 6.187011 5.527419 7.208931 13.926431 6.320135 30 C 5.925667 5.437298 6.684401 13.786365 6.224644 31 C 4.917545 4.882550 5.358350 12.561315 5.447610 32 H 2.097936 2.150607 6.340525 9.595725 1.080922 33 H 3.229944 2.145012 6.156723 12.250641 3.146001 34 H 3.225611 5.004221 1.936114 8.158025 4.360071 35 H 5.091037 6.137949 3.317046 10.938854 6.149104 36 H 6.920477 8.950652 3.344906 7.700854 8.217641 37 H 6.888240 9.090903 4.065641 5.629527 8.084718 38 H 8.062884 10.287507 5.831201 3.485584 9.092139 39 H 6.602386 8.653004 4.894028 3.488954 7.453249 40 H 5.116579 7.203860 2.530371 5.641518 6.201783 41 H 4.204305 4.547548 4.946232 10.732407 4.596309 42 H 7.133392 6.252674 8.281699 14.929382 7.144991 43 H 6.718441 6.108083 7.438955 14.691262 6.991578 44 H 3.263192 3.959250 4.078588 10.952981 4.120610 45 H 2.518838 4.181066 2.755399 9.197144 3.744997 46 H 5.634515 6.954932 3.005718 9.655964 6.660072 47 H 6.637031 7.922932 3.472511 10.548019 7.742515 48 H 6.093251 6.951984 4.187390 11.338405 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807739 4.826260 3.916738 4.666112 18 C 6.679406 4.390977 4.277585 3.673321 4.351213 19 C 10.347848 8.952913 8.929079 8.921614 9.276509 20 C 7.381912 5.363305 5.288546 4.937794 5.488802 21 C 8.360711 6.397259 6.525887 6.143975 6.774992 22 C 9.231997 7.472143 7.590713 7.341201 7.891816 23 C 9.231174 7.661794 7.625735 7.539918 7.941499 24 C 8.353615 6.824184 6.600958 6.600313 6.883960 25 C 7.386264 5.631959 5.349005 5.240461 5.573508 26 C 3.311770 2.515201 1.525465 2.537184 2.999011 27 C 3.726361 3.582284 2.535855 3.621213 3.663817 28 C 4.387837 4.717551 3.805883 4.764231 4.654447 29 C 4.697801 5.074805 4.347838 5.118540 5.095037 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680517 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589621 4.877042 5.918835 34 H 4.372604 2.656768 1.930886 2.491874 3.088193 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768792 5.885696 4.952570 5.662801 37 H 8.603292 6.548615 6.813781 6.306285 7.047976 38 H 10.065406 8.330701 8.550131 8.270623 8.869497 39 H 8.601490 7.280874 6.943111 7.076741 7.226816 40 H 6.842859 5.148960 4.636372 4.618220 4.802254 41 H 4.011852 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121649 5.430623 6.168659 6.058336 43 H 5.016721 5.061875 4.689567 5.088412 5.348850 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297673 6.772066 27 C 4.878536 7.245948 6.567123 10.543412 7.385567 28 C 6.128154 8.532916 7.915706 11.880049 8.763039 29 C 6.575905 8.988719 8.556738 12.921620 9.554520 30 C 5.869212 8.216298 7.963634 12.731317 9.095978 31 C 4.530113 6.858605 6.612027 11.486151 7.766587 32 H 6.769400 7.957505 7.055233 8.848951 7.132070 33 H 5.741948 7.651899 7.229654 11.266982 8.081216 34 H 2.453672 4.203963 3.189467 7.101992 3.792256 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591381 2.147494 41 H 4.901567 7.150112 6.297528 9.789721 6.929755 42 H 7.639267 10.054104 9.632432 13.940127 10.624543 43 H 6.509124 8.770628 8.658552 13.618184 9.865807 44 H 3.392227 5.164221 5.014746 9.866620 6.127695 45 H 2.565419 3.951433 3.545404 8.112944 4.480140 46 H 2.769609 4.794697 4.199918 8.596324 5.102754 47 H 2.685560 4.465648 4.390919 9.442412 5.585120 48 H 3.436812 5.699338 5.407596 10.257413 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076677 9.033580 7.932791 6.724831 27 C 8.709869 9.618343 9.377317 8.163375 7.079400 28 C 10.090003 11.000050 10.736937 9.502257 8.441023 29 C 10.843793 11.852823 11.716165 10.536999 9.395259 30 C 10.318873 11.426596 11.451798 10.367495 9.138373 31 C 8.964743 10.095004 10.179225 9.145866 7.886338 32 H 7.897586 8.335304 8.060491 7.304345 6.809291 33 H 9.087461 10.043656 10.099966 9.205147 8.157517 34 H 5.115468 6.004638 5.847294 4.733865 3.548326 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694537 7.427787 6.444705 42 H 11.920669 12.919048 12.754172 11.554669 10.434259 43 H 11.041201 12.201029 12.310003 11.272541 10.010953 44 H 7.082596 8.235380 8.546616 7.776914 6.547527 45 H 5.411772 6.506779 6.803256 6.090286 4.907030 46 H 6.456049 7.444772 7.324449 6.170500 4.939495 47 H 6.779978 7.937463 8.092199 7.129662 5.816551 48 H 7.837406 8.941973 8.944478 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631280 6.456302 7.219590 7.227886 33 H 3.152502 3.658029 4.063070 4.065656 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308860 8.321404 9.603041 10.028556 9.212129 37 H 8.334631 9.148350 10.513978 11.153652 10.504651 38 H 10.052113 10.639390 12.022765 12.845441 12.372768 39 H 8.157774 8.204720 9.491520 10.619048 10.590743 40 H 5.910541 6.148732 7.488535 8.492646 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032634 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319629 3.649804 4.730405 5.436795 5.220575 47 H 4.009144 4.725440 5.636447 5.960559 5.409211 48 H 2.672755 3.194921 3.929409 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990304 4.953299 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857268 8.765713 8.580899 5.244059 5.209954 37 H 9.128954 8.358037 9.264599 5.643357 6.806756 38 H 11.025915 9.087115 10.880703 7.026854 8.932869 39 H 9.444508 7.352862 9.477971 5.018014 8.082227 40 H 7.134404 6.451000 7.574986 2.764753 5.631656 41 H 3.363251 5.289459 4.212909 3.180145 4.519881 42 H 3.383837 8.000952 4.830057 6.932881 6.050256 43 H 2.132238 8.015206 4.114575 6.555060 4.560110 44 H 2.794211 5.157317 2.689423 3.641586 2.568126 45 H 4.096458 4.594620 3.789563 2.556009 3.026352 46 H 4.243850 7.403124 6.244656 2.663190 3.059891 47 H 4.431887 8.588539 6.842332 3.894751 2.516294 48 H 3.073293 7.889844 5.746787 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822775 10.110545 7.366446 5.468149 42 H 11.089900 12.235968 13.916809 11.595885 9.511477 43 H 9.717335 11.142978 13.115241 11.548806 9.243344 44 H 6.059910 7.092747 9.040053 8.291436 6.109550 45 H 4.859919 5.513369 7.323168 6.660667 4.598774 46 H 5.802612 6.887155 8.469307 6.397187 4.059775 47 H 5.352937 6.961952 8.866386 7.548823 5.158635 48 H 6.692610 8.111357 9.929698 8.104573 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391104 6.054257 4.763601 4.407402 47 H 4.894165 6.874336 5.987935 4.915778 4.826605 48 H 3.557144 5.135886 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796165028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000078 0.000000107 -0.000000181 2 9 0.000000205 0.000000610 0.000000314 3 9 0.000000143 0.000000701 0.000000198 4 8 -0.000000006 0.000000120 -0.000000028 5 7 0.000000264 -0.000000095 0.000000474 6 7 0.000000145 -0.000000195 0.000000413 7 7 0.000000362 -0.000000053 0.000000674 8 7 -0.000000084 -0.000000166 -0.000000066 9 7 -0.000000510 -0.000001283 -0.000000625 10 6 0.000000250 -0.000000233 0.000000561 11 6 0.000000332 0.000000133 0.000000529 12 6 0.000000143 0.000000154 0.000000303 13 6 0.000000118 0.000000173 0.000000110 14 6 -0.000000009 0.000000301 -0.000000090 15 6 -0.000000073 0.000000413 -0.000000287 16 6 -0.000000133 0.000000154 -0.000000158 17 6 -0.000000022 -0.000000217 -0.000000254 18 6 -0.000000163 -0.000000258 -0.000000225 19 6 -0.000000183 -0.000001249 -0.000000331 20 6 -0.000000235 -0.000000471 -0.000000393 21 6 -0.000000251 -0.000000631 -0.000000419 22 6 -0.000000483 -0.000000785 -0.000000317 23 6 -0.000000431 -0.000000865 -0.000000545 24 6 -0.000000321 -0.000000724 -0.000000672 25 6 -0.000000361 -0.000000489 -0.000000352 26 6 0.000000150 0.000000447 0.000000157 27 6 0.000000084 0.000000492 0.000000184 28 6 0.000000269 0.000000657 0.000000136 29 6 0.000000236 0.000000838 0.000000341 30 6 0.000000249 0.000000819 0.000000360 31 6 0.000000273 0.000000603 0.000000234 32 1 0.000000247 -0.000000399 0.000000595 33 1 0.000000372 0.000000244 0.000000638 34 1 -0.000000055 -0.000000017 -0.000000075 35 1 0.000000071 0.000000402 0.000000032 36 1 -0.000000204 -0.000000285 -0.000000300 37 1 -0.000000206 -0.000000633 -0.000000283 38 1 -0.000000314 -0.000001006 -0.000000392 39 1 -0.000000344 -0.000000783 -0.000000490 40 1 -0.000000249 -0.000000404 -0.000000350 41 1 0.000000081 0.000000341 0.000000064 42 1 0.000000318 0.000000989 0.000000352 43 1 0.000000343 0.000000935 0.000000421 44 1 0.000000235 0.000000191 0.000000397 45 1 0.000000118 -0.000000065 0.000000219 46 1 -0.000000130 0.000000355 -0.000000324 47 1 -0.000000127 0.000000506 -0.000000359 48 1 -0.000000033 0.000000619 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000065 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 57 DE= -2.73D-12 DEPred=-1.46D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00301 0.00372 0.00562 0.00787 Eigenvalues --- 0.00932 0.01011 0.01194 0.01567 0.01652 Eigenvalues --- 0.01818 0.01899 0.02024 0.02111 0.02125 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02228 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02273 Eigenvalues --- 0.02288 0.02298 0.02325 0.02357 0.02440 Eigenvalues --- 0.02467 0.02499 0.02689 0.03273 0.04403 Eigenvalues --- 0.04648 0.04915 0.05097 0.05414 0.05506 Eigenvalues --- 0.05616 0.06021 0.06605 0.06666 0.06911 Eigenvalues --- 0.07571 0.08447 0.08631 0.09543 0.12698 Eigenvalues --- 0.14880 0.15488 0.15762 0.15929 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16023 0.16046 0.16227 0.17427 0.17824 Eigenvalues --- 0.19033 0.19282 0.21306 0.21971 0.22062 Eigenvalues --- 0.22842 0.23097 0.23280 0.23529 0.23838 Eigenvalues --- 0.24148 0.24610 0.24849 0.24970 0.25022 Eigenvalues --- 0.25064 0.25556 0.25890 0.26339 0.26744 Eigenvalues --- 0.28314 0.29564 0.29972 0.30352 0.31167 Eigenvalues --- 0.33058 0.33735 0.34019 0.34552 0.34688 Eigenvalues --- 0.34734 0.34965 0.35033 0.35467 0.35529 Eigenvalues --- 0.35559 0.35570 0.35593 0.35600 0.35714 Eigenvalues --- 0.35886 0.36025 0.36234 0.36276 0.37533 Eigenvalues --- 0.38760 0.40145 0.40874 0.42647 0.42822 Eigenvalues --- 0.43346 0.43553 0.45789 0.46096 0.46442 Eigenvalues --- 0.47033 0.47323 0.47807 0.47876 0.48157 Eigenvalues --- 0.48487 0.49024 0.50490 0.50826 0.52046 Eigenvalues --- 0.52637 0.53331 0.53884 0.55683 0.59959 Eigenvalues --- 0.64205 0.66874 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.00879238D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42741093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 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0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 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=-3.197210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976130 7.927279 6.670281 2 9 0 -1.999789 10.813974 2.821636 3 9 0 2.358001 9.390886 -0.063525 4 8 0 1.085916 8.421968 4.459206 5 7 0 1.126903 11.192023 5.092792 6 7 0 2.131378 10.913726 5.954360 7 7 0 2.718885 12.602326 4.577012 8 7 0 -0.490003 7.382028 6.489530 9 7 0 3.765237 4.253721 11.995083 10 6 0 3.058238 11.782603 5.605712 11 6 0 1.499044 12.197952 4.282332 12 6 0 -0.103103 10.428075 5.111494 13 6 0 -0.055682 9.191854 4.174608 14 6 0 -1.349048 8.335749 4.370745 15 6 0 -1.361797 7.112858 3.442862 16 6 0 -1.474878 7.878243 5.800910 17 6 0 -2.192338 7.232051 8.032925 18 6 0 -0.872886 7.015633 7.765424 19 6 0 2.983644 4.723198 11.282504 20 6 0 0.122264 6.433583 8.683378 21 6 0 -0.113935 6.374983 10.060934 22 6 0 0.817870 5.813096 10.915502 23 6 0 2.013633 5.304215 10.400049 24 6 0 2.264790 5.365252 9.026976 25 6 0 1.323958 5.926310 8.180221 26 6 0 0.064277 9.651575 2.725018 27 6 0 1.173760 9.302393 1.959476 28 6 0 1.274980 9.743797 0.651904 29 6 0 0.308097 10.531840 0.054439 30 6 0 -0.803975 10.887738 0.806868 31 6 0 -0.902307 10.445323 2.112527 32 1 0 4.010732 11.832298 6.114314 33 1 0 0.857131 12.599585 3.511675 34 1 0 0.928659 7.988723 5.319977 35 1 0 -2.207870 8.968097 4.136634 36 1 0 -2.742460 7.007140 8.933767 37 1 0 -1.027022 6.786743 10.475331 38 1 0 0.628510 5.773609 11.981776 39 1 0 3.192702 4.971293 8.629063 40 1 0 1.513626 5.968839 7.114985 41 1 0 1.952173 8.688750 2.391548 42 1 0 0.426752 10.856157 -0.972140 43 1 0 -1.595486 11.502494 0.395456 44 1 0 -0.928346 11.083139 4.832846 45 1 0 -0.246566 10.104544 6.141775 46 1 0 -0.475947 6.499781 3.616255 47 1 0 -2.249440 6.504233 3.627342 48 1 0 -1.371513 7.421332 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909003 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475574 3.882947 5.598866 2.841886 0.000000 6 N 5.959702 5.185600 6.211710 3.088257 1.352301 7 N 7.659702 5.342793 5.654925 4.489527 2.188467 8 N 2.551626 5.245108 7.422208 2.772583 4.368218 9 N 9.343157 12.665882 13.182596 9.019007 10.136196 10 C 7.239504 5.854311 6.192810 4.061822 2.083728 11 C 6.630847 4.036194 5.244416 3.802632 1.344332 12 C 4.115590 2.998297 5.823540 2.421510 1.448062 13 C 4.044323 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994128 5.875226 2.438096 3.848375 15 C 3.699403 3.806733 5.596522 2.956015 5.055244 16 C 1.735502 4.215462 7.167333 2.941680 4.272217 17 C 1.718857 6.326513 9.535127 4.993428 5.945008 18 C 2.540487 6.335483 8.796187 4.092159 5.346434 19 C 8.188873 11.555018 12.284589 7.989973 9.143616 20 C 3.985440 7.619117 9.500131 4.767172 6.045193 21 C 4.700884 8.698765 10.849462 6.083515 7.030362 22 C 6.073393 9.922633 11.649533 6.968631 7.932988 23 C 6.759391 10.193004 11.238588 6.773084 7.976187 24 C 6.291680 9.294162 9.942416 5.621190 7.122068 25 C 4.977404 7.978156 9.001771 4.486750 6.107273 26 C 5.270898 2.370839 3.620097 2.358620 3.018031 27 C 6.426836 3.619339 2.345802 2.651700 3.659313 28 C 7.588974 4.071502 1.345109 4.034665 4.673411 29 C 7.831937 3.614321 2.348999 4.945557 5.146968 30 C 6.918250 2.344078 3.605030 4.794922 4.710629 31 C 5.604856 1.357647 4.059144 3.681562 3.682015 32 H 8.023373 6.928570 6.845270 4.787930 3.125689 33 H 6.819173 3.438976 5.032933 4.289830 2.133996 34 H 4.132127 4.774889 5.743795 0.976401 3.217459 35 H 2.844801 2.275912 6.218300 3.354302 4.120776 36 H 2.454512 7.238901 10.613586 6.056393 6.873013 37 H 4.424732 8.703098 11.371343 6.582723 7.281320 38 H 6.770798 10.780603 12.695083 7.988247 8.778708 39 H 7.115417 9.737817 9.787268 5.808047 7.447833 40 H 4.918450 7.365613 7.997149 3.640596 5.614309 41 H 6.570811 4.507722 2.585552 2.257605 3.774144 42 H 8.863663 4.503623 2.588884 5.988262 6.114443 43 H 7.352671 2.554187 4.505509 5.761390 5.438084 44 H 4.186769 2.294647 6.135002 3.358376 2.074482 45 H 3.531334 3.821047 6.767483 2.727198 2.041910 46 H 4.197110 4.643896 5.470881 2.616255 5.173628 47 H 3.436948 4.391509 6.571436 3.936281 5.960085 48 H 4.593339 3.476459 4.882472 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419206 0.000000 9 N 9.138681 11.217033 7.629186 0.000000 10 C 1.317411 1.358429 5.721557 9.899898 0.000000 11 C 2.201082 1.318472 5.658724 11.301902 2.086848 12 C 2.437044 3.602312 3.365573 10.023498 3.474633 13 C 3.303875 4.414914 2.970349 10.007218 4.296107 14 C 4.611634 5.898670 2.477255 10.047358 5.729757 15 C 5.740775 6.933435 3.180356 10.373120 6.783889 16 C 4.716226 6.434481 1.300156 8.886155 5.985923 17 C 6.047287 8.056258 2.302716 7.749958 7.359852 18 C 5.244109 7.367355 1.381575 6.857868 6.545387 19 C 8.212071 10.349607 6.489083 1.157180 9.059069 20 C 5.617451 7.852265 2.467263 5.384277 6.834032 21 C 6.519629 8.768014 3.729677 4.825832 7.691166 22 C 7.235652 9.480715 4.874557 3.504871 8.297477 23 C 7.158535 9.363096 5.087009 2.591484 8.126893 24 C 6.343842 8.507856 4.253810 3.506637 7.315532 25 C 5.520933 7.713502 2.875414 4.828102 6.628121 26 C 4.036655 4.379927 4.430533 11.347601 4.669420 27 C 4.412769 4.486476 5.193968 11.529018 4.795596 28 C 5.497107 5.065819 6.539954 12.845623 5.645967 29 C 6.187023 5.527429 7.208930 13.926434 6.320151 30 C 5.925677 5.437310 6.684402 13.786371 6.224658 31 C 4.917553 4.882559 5.358351 12.561323 5.447621 32 H 2.097935 2.150607 6.340529 9.595756 1.080922 33 H 3.229944 2.145013 6.156728 12.250663 3.146001 34 H 3.225619 5.004222 1.936114 8.158030 4.360077 35 H 5.091038 6.137953 3.317048 10.938857 6.149108 36 H 6.920446 8.950626 3.344906 7.700850 8.217609 37 H 6.888154 9.090819 4.065632 5.629528 8.084625 38 H 8.062826 10.287448 5.831196 3.485584 9.092073 39 H 6.602496 8.653108 4.894033 3.488954 7.453367 40 H 5.116696 7.203965 2.530380 5.641519 6.201902 41 H 4.204315 4.547547 4.946231 10.732407 4.596320 42 H 7.133405 6.252685 8.281699 14.929384 7.145009 43 H 6.718450 6.108096 7.438957 14.691270 6.991593 44 H 3.263189 3.959252 4.078599 10.953004 4.120609 45 H 2.518833 4.181064 2.755411 9.197169 3.744993 46 H 5.634518 6.954931 3.005706 9.655941 6.660076 47 H 6.637033 7.922932 3.472501 10.547997 7.742517 48 H 6.093254 6.951985 4.187382 11.338387 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799589 2.545372 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976358 2.526767 1.506824 2.481732 17 C 7.235566 4.807726 4.826255 3.916739 4.666120 18 C 6.679402 4.390976 4.277583 3.673320 4.351210 19 C 10.347869 8.952933 8.929086 8.921612 9.276493 20 C 7.381916 5.363312 5.288547 4.937793 5.488794 21 C 8.360677 6.397236 6.525871 6.143969 6.774990 22 C 9.231973 7.472130 7.590701 7.341195 7.891810 23 C 9.231191 7.661810 7.625740 7.539916 7.941484 24 C 8.353670 6.824228 6.600981 6.600315 6.883937 25 C 7.386318 5.632005 5.349030 5.240464 5.573486 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726357 3.582284 2.535855 3.621213 3.663817 28 C 4.387834 4.717551 3.805883 4.764231 4.654447 29 C 4.697803 5.074805 4.347837 5.118539 5.095037 30 C 4.370286 4.385466 3.844169 4.417123 4.637817 31 C 3.680523 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222081 6.632732 7.633731 33 H 1.080404 2.863027 3.589616 4.877041 5.918831 34 H 4.372603 2.656772 1.930886 2.491871 3.088186 35 H 4.918780 2.740790 2.164122 1.091901 2.153851 36 H 8.159089 5.768776 5.885690 4.952571 5.662812 37 H 8.603223 6.548563 6.813749 6.306274 7.047982 38 H 10.065360 8.330672 8.550111 8.270616 8.869496 39 H 8.601578 7.280940 6.943148 7.076746 7.226786 40 H 6.842952 5.149036 4.636418 4.618227 4.802220 41 H 4.011844 3.827207 2.732014 3.865216 3.817210 42 H 5.528082 6.121650 5.430623 6.168658 6.058337 43 H 5.016730 5.061876 4.689568 5.088411 5.348851 44 H 2.727287 1.089852 2.184440 2.817566 4.228838 45 H 3.299552 1.089373 2.176967 2.735078 4.180677 46 H 6.067405 4.219745 2.781302 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172050 1.091955 48 H 5.883347 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533381 1.473684 4.227100 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541456 4.933464 3.763014 2.452834 2.418638 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869731 6.254621 5.764734 10.297678 6.772067 27 C 4.878536 7.245945 6.567120 10.543413 7.385566 28 C 6.128154 8.532914 7.915704 11.880050 8.763038 29 C 6.575904 8.988716 8.556735 12.921622 9.554519 30 C 5.869210 8.216294 7.963633 12.731322 9.095978 31 C 4.530112 6.858601 6.612026 11.486157 7.766588 32 H 6.769394 7.957475 7.055221 8.848977 7.132068 33 H 5.741946 7.651887 7.229652 11.267001 8.081221 34 H 2.453670 4.203958 3.189464 7.101996 3.792255 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597062 2.932286 37 H 4.821012 2.742555 2.723921 4.582051 2.157933 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183454 5.870695 4.631868 2.673201 3.401298 40 H 3.782033 4.021502 2.685942 4.591382 2.147494 41 H 4.901566 7.150110 6.297525 9.789721 6.929752 42 H 7.639266 10.054102 9.632430 13.940128 10.624542 43 H 6.509123 8.770624 8.658551 13.618190 9.865808 44 H 3.392227 5.164209 5.014748 9.866641 6.127703 45 H 2.565416 3.951416 3.545403 8.112967 4.480149 46 H 2.769610 4.794704 4.199913 8.596301 5.102742 47 H 2.685563 4.465662 4.390917 9.442392 5.585112 48 H 3.436812 5.699345 5.407593 10.257396 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036385 9.076665 9.033583 7.932811 6.724852 27 C 8.709852 9.618329 9.377318 8.163393 7.079418 28 C 10.089987 11.000036 10.736937 9.502273 8.441040 29 C 10.843777 11.852809 11.716167 10.537015 9.395276 30 C 10.318859 11.426585 11.451802 10.367513 9.138391 31 C 8.964729 10.094994 10.179230 9.145886 7.886358 32 H 7.897529 8.335260 8.060508 7.304423 6.809362 33 H 9.087433 10.043636 10.099982 9.205196 8.157564 34 H 5.115450 6.004625 5.847297 4.733887 3.548352 35 H 6.797510 8.066114 8.394969 7.543251 6.170647 36 H 2.929039 4.246053 5.260262 5.270392 4.274550 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272956 9.067183 8.694535 7.427804 6.444723 42 H 11.920654 12.919035 12.754173 11.554684 10.434274 43 H 11.041188 12.201020 12.310007 11.272560 10.010971 44 H 7.082577 8.235370 8.546634 7.776957 6.547570 45 H 5.411749 6.506767 6.803275 6.090335 4.907081 46 H 6.456045 7.444763 7.324428 6.170469 4.939465 47 H 6.779985 7.937464 8.092181 7.129628 5.816518 48 H 7.837403 8.941966 8.944462 7.836944 6.554071 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640691 5.631298 6.456322 7.219611 7.227903 33 H 3.152493 3.658012 4.063055 4.065647 3.606338 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091855 36 H 7.308856 8.321400 9.603039 10.028553 9.212125 37 H 8.334600 9.148319 10.513948 11.153622 10.504622 38 H 10.052092 10.639367 12.022742 12.845419 12.372748 39 H 8.157808 8.204751 9.491549 10.619077 10.590773 40 H 5.910581 6.148770 7.488569 8.492678 8.328216 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980724 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009143 4.725439 5.636447 5.960557 5.409210 48 H 2.672753 3.194919 3.929407 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990312 4.953294 0.000000 35 H 2.825544 7.126421 4.792964 3.492462 0.000000 36 H 7.857263 8.765675 8.580885 5.244054 5.209955 37 H 9.128924 8.357934 9.264539 5.643326 6.806747 38 H 11.025897 9.087038 10.880664 7.026834 8.932865 39 H 9.444540 7.352994 9.478048 5.018049 8.082236 40 H 7.134439 6.451126 7.575066 2.764809 5.631666 41 H 3.363251 5.289475 4.212889 3.180144 4.519880 42 H 3.383837 8.000974 4.830048 6.932880 6.050254 43 H 2.132238 8.015223 4.114579 6.555059 4.560108 44 H 2.794213 5.157314 2.689429 3.641589 2.568131 45 H 4.096458 4.594614 3.789565 2.556014 3.026354 46 H 4.243852 7.403129 6.244649 2.663182 3.059891 47 H 4.431886 8.588542 6.842330 3.894745 2.516293 48 H 3.073293 7.889850 5.746781 3.763156 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316835 0.000000 38 H 4.709076 2.456950 0.000000 39 H 6.282011 4.950821 4.296450 0.000000 40 H 4.743448 4.291361 4.950475 2.471199 0.000000 41 H 8.226057 8.822742 10.110520 7.366477 5.468189 42 H 11.089897 12.235938 13.916786 11.595913 9.511507 43 H 9.717330 11.142950 13.115224 11.548836 9.243375 44 H 6.059895 7.092700 9.040028 8.291499 6.109619 45 H 4.859899 5.513313 7.323139 6.660738 4.598855 46 H 5.802622 6.887159 8.469303 6.397148 4.059730 47 H 5.352955 6.961974 8.866396 7.548776 5.158582 48 H 6.692620 8.111359 9.929695 8.104545 5.718473 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965373 4.506813 0.000000 45 H 4.571994 7.185128 6.065808 1.770809 0.000000 46 H 3.491025 6.391107 6.054259 4.763604 4.407401 47 H 4.894165 6.874335 5.987934 4.915781 4.826605 48 H 3.557141 5.135885 4.550705 4.420700 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793080670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3494 3345. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 0.000000120 -0.000000060 2 9 0.000000355 0.000000580 0.000000260 3 9 0.000000372 0.000000623 0.000000019 4 8 0.000000222 -0.000000088 0.000000060 5 7 0.000000149 0.000000323 0.000000253 6 7 0.000000239 -0.000000038 0.000000780 7 7 0.000000282 0.000000239 0.000000944 8 7 -0.000000393 0.000000162 -0.000000463 9 7 -0.000000588 -0.000001202 -0.000000731 10 6 0.000000408 -0.000000633 0.000000160 11 6 0.000000183 -0.000000360 0.000000632 12 6 0.000000232 -0.000000207 0.000000140 13 6 -0.000000306 0.000000477 0.000000053 14 6 0.000000162 0.000000393 0.000000008 15 6 -0.000000199 0.000000522 -0.000000177 16 6 0.000000463 -0.000000188 0.000000013 17 6 -0.000000308 -0.000000156 -0.000000346 18 6 -0.000000101 -0.000000291 -0.000000201 19 6 -0.000000353 -0.000001189 -0.000000426 20 6 -0.000000218 -0.000000473 -0.000000308 21 6 -0.000000244 -0.000000739 -0.000000310 22 6 -0.000000281 -0.000000918 -0.000000560 23 6 -0.000000357 -0.000000890 -0.000000469 24 6 -0.000000398 -0.000000650 -0.000000343 25 6 -0.000000151 -0.000000511 -0.000000401 26 6 0.000000143 0.000000444 0.000000194 27 6 0.000000338 0.000000397 0.000000032 28 6 -0.000000211 0.000000766 0.000000554 29 6 0.000000411 0.000000837 0.000000129 30 6 0.000000371 0.000000784 0.000000348 31 6 0.000000039 0.000000702 0.000000383 32 1 0.000000278 -0.000000371 0.000000572 33 1 0.000000404 0.000000334 0.000000635 34 1 0.000000000 -0.000000075 -0.000000030 35 1 0.000000005 0.000000478 0.000000031 36 1 -0.000000198 -0.000000275 -0.000000295 37 1 -0.000000259 -0.000000712 -0.000000251 38 1 -0.000000384 -0.000001055 -0.000000401 39 1 -0.000000319 -0.000000696 -0.000000519 40 1 -0.000000192 -0.000000329 -0.000000382 41 1 0.000000035 0.000000380 0.000000019 42 1 0.000000276 0.000000986 0.000000406 43 1 0.000000306 0.000000952 0.000000432 44 1 0.000000172 0.000000232 0.000000292 45 1 0.000000096 -0.000000041 0.000000276 46 1 -0.000000098 0.000000343 -0.000000324 47 1 -0.000000121 0.000000460 -0.000000372 48 1 -0.000000020 0.000000554 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000082 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= 1.09D-11 DEPred=-3.20D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00312 0.00341 0.00388 0.00792 Eigenvalues --- 0.00959 0.00996 0.01205 0.01562 0.01652 Eigenvalues --- 0.01818 0.01900 0.02020 0.02112 0.02126 Eigenvalues --- 0.02175 0.02192 0.02213 0.02220 0.02230 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02287 0.02299 0.02325 0.02366 0.02435 Eigenvalues --- 0.02465 0.02498 0.02700 0.03276 0.04351 Eigenvalues --- 0.04657 0.05026 0.05102 0.05386 0.05510 Eigenvalues --- 0.05613 0.06028 0.06658 0.06853 0.07352 Eigenvalues --- 0.07445 0.08438 0.08670 0.09521 0.12668 Eigenvalues --- 0.14881 0.15385 0.15797 0.15940 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16025 0.16043 0.16233 0.17470 0.17928 Eigenvalues --- 0.19007 0.19257 0.21230 0.21896 0.22012 Eigenvalues --- 0.22635 0.23059 0.23350 0.23512 0.23847 Eigenvalues --- 0.24152 0.24583 0.24831 0.24968 0.25013 Eigenvalues --- 0.25066 0.25572 0.25884 0.26341 0.26648 Eigenvalues --- 0.28406 0.29550 0.29973 0.30371 0.31472 Eigenvalues --- 0.33071 0.33718 0.34000 0.34551 0.34689 Eigenvalues --- 0.34740 0.34966 0.35038 0.35473 0.35529 Eigenvalues --- 0.35550 0.35566 0.35585 0.35602 0.35735 Eigenvalues --- 0.35910 0.36012 0.36245 0.36281 0.37389 Eigenvalues --- 0.38855 0.40182 0.40762 0.42690 0.42783 Eigenvalues --- 0.43320 0.43514 0.45543 0.46093 0.46377 Eigenvalues --- 0.47039 0.47314 0.47816 0.47848 0.48028 Eigenvalues --- 0.48491 0.48897 0.50148 0.50915 0.52064 Eigenvalues --- 0.52673 0.53311 0.53895 0.55808 0.59872 Eigenvalues --- 0.64417 0.66932 1.29729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.26429062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52856 0.47144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 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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=-2.556570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927270 6.670278 2 9 0 -1.999785 10.813981 2.821641 3 9 0 2.357995 9.390879 -0.063529 4 8 0 1.085914 8.421962 4.459204 5 7 0 1.126910 11.192019 5.092791 6 7 0 2.131389 10.913716 5.954352 7 7 0 2.718893 12.602317 4.577005 8 7 0 -0.490005 7.382032 6.489533 9 7 0 3.765241 4.253737 11.995088 10 6 0 3.058250 11.782589 5.605699 11 6 0 1.499048 12.197948 4.282331 12 6 0 -0.103098 10.428073 5.111495 13 6 0 -0.055682 9.191853 4.174608 14 6 0 -1.349051 8.335752 4.370747 15 6 0 -1.361807 7.112862 3.442863 16 6 0 -1.474880 7.878244 5.800912 17 6 0 -2.192343 7.232042 8.032922 18 6 0 -0.872889 7.015631 7.765425 19 6 0 2.983647 4.723210 11.282508 20 6 0 0.122262 6.433584 8.683379 21 6 0 -0.113949 6.374959 10.060932 22 6 0 0.817857 5.813076 10.915500 23 6 0 2.013634 5.304223 10.400052 24 6 0 2.264803 5.365286 9.026982 25 6 0 1.323971 5.926340 8.180227 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173758 9.302388 1.959474 28 6 0 1.274976 9.743793 0.651903 29 6 0 0.308096 10.531841 0.054440 30 6 0 -0.803973 10.887743 0.806871 31 6 0 -0.902305 10.445327 2.112530 32 1 0 4.010749 11.832279 6.114295 33 1 0 0.857132 12.599587 3.511680 34 1 0 0.928658 7.988720 5.319977 35 1 0 -2.207871 8.968105 4.136638 36 1 0 -2.742466 7.007126 8.933762 37 1 0 -1.027048 6.786695 10.475327 38 1 0 0.628486 5.773568 11.981772 39 1 0 3.192726 4.971349 8.629073 40 1 0 1.513648 5.968888 7.114994 41 1 0 1.952169 8.688742 2.391544 42 1 0 0.426751 10.856158 -0.972139 43 1 0 -1.595483 11.502502 0.395461 44 1 0 -0.928340 11.083138 4.832848 45 1 0 -0.246561 10.104542 6.141777 46 1 0 -0.475958 6.499782 3.616253 47 1 0 -2.249451 6.504240 3.627344 48 1 0 -1.371524 7.421337 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475584 3.882944 5.598867 2.841888 0.000000 6 N 5.959715 5.185597 6.211705 3.088255 1.352301 7 N 7.659713 5.342787 5.654922 4.489529 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368215 9 N 9.343158 12.665878 13.182595 9.019005 10.136186 10 C 7.239517 5.854306 6.192800 4.061819 2.083728 11 C 6.630856 4.036188 5.244419 3.802636 1.344331 12 C 4.115599 2.998295 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699395 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272218 17 C 1.718857 6.326517 9.535128 4.993430 5.945016 18 C 2.540487 6.335484 8.796188 4.092160 5.346436 19 C 8.188874 11.555014 12.284589 7.989971 9.143608 20 C 3.985441 7.619116 9.500131 4.767172 6.045192 21 C 4.700884 8.698772 10.849470 6.083523 7.030379 22 C 6.073393 9.922637 11.649540 6.968638 7.933000 23 C 6.759392 10.193002 11.238589 6.773082 7.976180 24 C 6.291681 9.294152 9.942408 5.621179 7.122042 25 C 4.977406 7.978147 9.001763 4.486737 6.107247 26 C 5.270901 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146967 30 C 6.918253 2.344078 3.605030 4.794922 4.710626 31 C 5.604859 1.357647 4.059144 3.681562 3.682013 32 H 8.023387 6.928565 6.845256 4.787927 3.125689 33 H 6.819181 3.438970 5.032943 4.289836 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217459 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238905 10.613587 6.056396 6.873024 37 H 4.424731 8.703112 11.371358 6.582739 7.281353 38 H 6.770797 10.780611 12.695094 7.988258 8.778730 39 H 7.115419 9.737802 9.787254 5.808028 7.447793 40 H 4.918454 7.365597 7.997133 3.640570 5.614265 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114442 43 H 7.352674 2.554187 4.505509 5.761391 5.438081 44 H 4.186779 2.294645 6.135002 3.358376 2.074482 45 H 3.531345 3.821047 6.767484 2.727199 2.041910 46 H 4.197103 4.643895 5.470880 2.616254 5.173629 47 H 3.436936 4.391510 6.571437 3.936281 5.960085 48 H 4.593332 3.476459 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430678 6.419203 0.000000 9 N 9.138670 11.217023 7.629187 0.000000 10 C 1.317411 1.358429 5.721554 9.899886 0.000000 11 C 2.201082 1.318472 5.658721 11.301892 2.086848 12 C 2.437045 3.602312 3.365568 10.023489 3.474633 13 C 3.303873 4.414913 2.970347 10.007215 4.296104 14 C 4.611633 5.898668 2.477256 10.047358 5.729755 15 C 5.740773 6.933434 3.180360 10.373128 6.783886 16 C 4.716228 6.434482 1.300156 8.886155 5.985924 17 C 6.047299 8.056268 2.302716 7.749959 7.359865 18 C 5.244114 7.367359 1.381575 6.857869 6.545392 19 C 8.212061 10.349599 6.489083 1.157180 9.059060 20 C 5.617451 7.852265 2.467263 5.384278 6.834032 21 C 6.519651 8.768035 3.729679 4.825833 7.691191 22 C 7.235668 9.480731 4.874558 3.504871 8.297496 23 C 7.158528 9.363090 5.087009 2.591484 8.126886 24 C 6.343811 8.507827 4.253808 3.506637 7.315499 25 C 5.520902 7.713475 2.875412 4.828102 6.628090 26 C 4.036651 4.379923 4.430532 11.347598 4.669413 27 C 4.412764 4.486473 5.193968 11.529016 4.795588 28 C 5.497101 5.065815 6.539954 12.845621 5.645958 29 C 6.187017 5.527423 7.208931 13.926433 6.320141 30 C 5.925671 5.437303 6.684402 13.786368 6.224650 31 C 4.917549 4.882553 5.358351 12.561319 5.447614 32 H 2.097936 2.150607 6.340527 9.595744 1.080922 33 H 3.229944 2.145012 6.156725 12.250654 3.146001 34 H 3.225615 5.004221 1.936114 8.158027 4.360074 35 H 5.091037 6.137950 3.317047 10.938856 6.149105 36 H 6.920461 8.950639 3.344905 7.700852 8.217625 37 H 6.888195 9.090860 4.065636 5.629528 8.084670 38 H 8.062855 10.287478 5.831198 3.485584 9.092107 39 H 6.602446 8.653060 4.894030 3.488954 7.453312 40 H 5.116641 7.203915 2.530376 5.641519 6.201846 41 H 4.204310 4.547546 4.946232 10.732407 4.596313 42 H 7.133399 6.252678 8.281699 14.929383 7.144999 43 H 6.718445 6.108088 7.438956 14.691266 6.991584 44 H 3.263191 3.959251 4.078594 10.952995 4.120610 45 H 2.518836 4.181065 2.755406 9.197159 3.744996 46 H 5.634516 6.954930 3.005711 9.655950 6.660073 47 H 6.637032 7.922931 3.472505 10.548006 7.742515 48 H 6.093253 6.951984 4.187386 11.338394 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235574 4.807732 4.826257 3.916739 4.666116 18 C 6.679404 4.390977 4.277584 3.673321 4.351211 19 C 10.347861 8.952925 8.929083 8.921613 9.276500 20 C 7.381915 5.363309 5.288546 4.937793 5.488797 21 C 8.360694 6.397248 6.525879 6.143972 6.774990 22 C 9.231986 7.472138 7.590707 7.341198 7.891812 23 C 9.231184 7.661803 7.625738 7.539917 7.941490 24 C 8.353645 6.824208 6.600970 6.600314 6.883946 25 C 7.386293 5.631984 5.349018 5.240462 5.573495 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726358 3.582284 2.535855 3.621214 3.663817 28 C 4.387835 4.717551 3.805883 4.764231 4.654447 29 C 4.697802 5.074805 4.347838 5.118540 5.095037 30 C 4.370282 4.385465 3.844169 4.417123 4.637818 31 C 3.680519 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222077 6.632730 7.633727 33 H 1.080404 2.863027 3.589618 4.877041 5.918832 34 H 4.372603 2.656770 1.930887 2.491872 3.088189 35 H 4.918777 2.740788 2.164122 1.091901 2.153851 36 H 8.159099 5.768784 5.885693 4.952571 5.662806 37 H 8.603257 6.548589 6.813765 6.306279 7.047979 38 H 10.065383 8.330687 8.550121 8.270619 8.869496 39 H 8.601538 7.280910 6.943130 7.076743 7.226799 40 H 6.842908 5.149001 4.636396 4.618223 4.802235 41 H 4.011848 3.827208 2.732014 3.865216 3.817211 42 H 5.528081 6.121650 5.430623 6.168659 6.058337 43 H 5.016724 5.061875 4.689567 5.088411 5.348850 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067405 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402729 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869732 6.254623 5.764735 10.297676 6.772066 27 C 4.878536 7.245946 6.567121 10.543412 7.385566 28 C 6.128154 8.532915 7.915705 11.880049 8.763038 29 C 6.575905 8.988717 8.556737 12.921621 9.554519 30 C 5.869211 8.216296 7.963634 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486155 7.766587 32 H 6.769396 7.957490 7.055228 8.848968 7.132070 33 H 5.741946 7.651893 7.229653 11.266994 8.081219 34 H 2.453671 4.203960 3.189465 7.101994 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789721 6.929753 42 H 7.639266 10.054103 9.632431 13.940127 10.624543 43 H 6.509123 8.770626 8.658551 13.618187 9.865808 44 H 3.392227 5.164215 5.014748 9.866633 6.127700 45 H 2.565417 3.951424 3.545404 8.112959 4.480146 46 H 2.769609 4.794700 4.199914 8.596310 5.102746 47 H 2.685561 4.465654 4.390917 9.442400 5.585114 48 H 3.436812 5.699341 5.407594 10.257403 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076671 9.033582 7.932801 6.724842 27 C 8.709860 9.618336 9.377317 8.163384 7.079409 28 C 10.089994 11.000042 10.736937 9.502265 8.441031 29 C 10.843785 11.852816 11.716166 10.537007 9.395268 30 C 10.318866 11.426590 11.451800 10.367505 9.138382 31 C 8.964736 10.094999 10.179228 9.145876 7.886348 32 H 7.897558 8.335283 8.060502 7.304388 6.809329 33 H 9.087447 10.043647 10.099976 9.205174 8.157542 34 H 5.115458 6.004631 5.847295 4.733876 3.548339 35 H 6.797512 8.066115 8.394968 7.543248 6.170644 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272965 9.067191 8.694535 7.427795 6.444714 42 H 11.920661 12.919041 12.754173 11.554677 10.434266 43 H 11.041194 12.201025 12.310005 11.272551 10.010962 44 H 7.082588 8.235376 8.546627 7.776938 6.547550 45 H 5.411761 6.506774 6.803268 6.090313 4.907058 46 H 6.456045 7.444766 7.324436 6.170482 4.939477 47 H 6.779980 7.937462 8.092188 7.129642 5.816532 48 H 7.837404 8.941968 8.944468 7.836953 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631287 6.456310 7.219599 7.227893 33 H 3.152497 3.658020 4.063062 4.065651 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334615 9.148334 10.513962 11.153637 10.504637 38 H 10.052102 10.639378 12.022752 12.845430 12.372758 39 H 8.157791 8.204736 9.491534 10.619063 10.590758 40 H 5.910562 6.148751 7.488552 8.492663 8.328200 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319630 3.649806 4.730407 5.436796 5.220576 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194921 3.929409 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990307 4.953297 0.000000 35 H 2.825545 7.126419 4.792962 3.492463 0.000000 36 H 7.857266 8.765695 8.580892 5.244056 5.209954 37 H 9.128939 8.357985 9.264569 5.643340 6.806751 38 H 11.025906 9.087077 10.880684 7.026843 8.932867 39 H 9.444525 7.352933 9.478013 5.018032 8.082232 40 H 7.134422 6.451067 7.575029 2.764782 5.631661 41 H 3.363251 5.289465 4.212899 3.180145 4.519881 42 H 3.383837 8.000962 4.830052 6.932881 6.050255 43 H 2.132238 8.015213 4.114576 6.555060 4.560109 44 H 2.794211 5.157316 2.689426 3.641588 2.568127 45 H 4.096458 4.594618 3.789564 2.556012 3.026352 46 H 4.243851 7.403126 6.244652 2.663186 3.059891 47 H 4.431887 8.588539 6.842331 3.894748 2.516294 48 H 3.073293 7.889846 5.746785 3.763161 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709071 2.456948 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822758 10.110531 7.366461 5.468170 42 H 11.089899 12.235953 13.916797 11.595899 9.511492 43 H 9.717333 11.142964 13.115233 11.548821 9.243360 44 H 6.059903 7.092724 9.040042 8.291470 6.109587 45 H 4.859909 5.513341 7.323155 6.660706 4.598818 46 H 5.802616 6.887156 8.469303 6.397165 4.059750 47 H 5.352945 6.961962 8.866390 7.548797 5.158606 48 H 6.692615 8.111358 9.929696 8.104557 5.718486 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491025 6.391106 6.054258 4.763602 4.407401 47 H 4.894165 6.874336 5.987935 4.915779 4.826604 48 H 3.557143 5.135887 4.550706 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794800605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2443 95. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000013 0.000000100 -0.000000167 2 9 0.000000203 0.000000613 0.000000321 3 9 0.000000164 0.000000697 0.000000189 4 8 0.000000007 0.000000104 -0.000000004 5 7 0.000000233 -0.000000088 0.000000494 6 7 0.000000211 -0.000000216 0.000000416 7 7 0.000000381 -0.000000069 0.000000704 8 7 -0.000000066 -0.000000131 -0.000000217 9 7 -0.000000354 -0.000001375 -0.000000482 10 6 0.000000226 -0.000000212 0.000000543 11 6 0.000000336 0.000000147 0.000000511 12 6 0.000000129 0.000000126 0.000000276 13 6 0.000000096 0.000000165 0.000000093 14 6 -0.000000006 0.000000325 -0.000000062 15 6 -0.000000093 0.000000421 -0.000000271 16 6 -0.000000189 0.000000152 -0.000000249 17 6 -0.000000067 -0.000000189 -0.000000280 18 6 -0.000000246 -0.000000306 -0.000000026 19 6 -0.000000739 -0.000000917 -0.000000831 20 6 -0.000000218 -0.000000460 -0.000000433 21 6 -0.000000234 -0.000000675 -0.000000306 22 6 -0.000000195 -0.000000914 -0.000000416 23 6 -0.000000253 -0.000000963 -0.000000414 24 6 -0.000000351 -0.000000756 -0.000000313 25 6 -0.000000258 -0.000000522 -0.000000333 26 6 0.000000131 0.000000460 0.000000162 27 6 0.000000079 0.000000485 0.000000206 28 6 0.000000259 0.000000659 0.000000139 29 6 0.000000232 0.000000849 0.000000325 30 6 0.000000239 0.000000815 0.000000381 31 6 0.000000307 0.000000587 0.000000217 32 1 0.000000244 -0.000000403 0.000000591 33 1 0.000000365 0.000000252 0.000000636 34 1 -0.000000032 -0.000000008 -0.000000093 35 1 0.000000079 0.000000396 0.000000043 36 1 -0.000000196 -0.000000270 -0.000000298 37 1 -0.000000232 -0.000000630 -0.000000285 38 1 -0.000000344 -0.000000992 -0.000000451 39 1 -0.000000399 -0.000000742 -0.000000506 40 1 -0.000000248 -0.000000388 -0.000000385 41 1 0.000000083 0.000000341 0.000000060 42 1 0.000000318 0.000000989 0.000000353 43 1 0.000000344 0.000000933 0.000000421 44 1 0.000000230 0.000000194 0.000000393 45 1 0.000000119 -0.000000059 0.000000226 46 1 -0.000000127 0.000000354 -0.000000326 47 1 -0.000000120 0.000000505 -0.000000362 48 1 -0.000000035 0.000000615 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001375 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000059 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 59 DE= -4.55D-12 DEPred=-2.56D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00301 0.00371 0.00546 0.00784 Eigenvalues --- 0.00923 0.01015 0.01203 0.01563 0.01652 Eigenvalues --- 0.01818 0.01898 0.02016 0.02109 0.02125 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02229 Eigenvalues --- 0.02235 0.02241 0.02254 0.02263 0.02273 Eigenvalues --- 0.02289 0.02298 0.02324 0.02355 0.02441 Eigenvalues --- 0.02473 0.02497 0.02685 0.03273 0.04408 Eigenvalues --- 0.04645 0.04869 0.05098 0.05396 0.05507 Eigenvalues --- 0.05615 0.06017 0.06655 0.06749 0.06952 Eigenvalues --- 0.07676 0.08448 0.08625 0.09536 0.12704 Eigenvalues --- 0.14828 0.15546 0.15788 0.15933 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16025 0.16046 0.16224 0.17445 0.17824 Eigenvalues --- 0.19021 0.19303 0.21289 0.21985 0.22111 Eigenvalues --- 0.22918 0.23146 0.23275 0.23545 0.23835 Eigenvalues --- 0.24151 0.24626 0.24867 0.24976 0.25039 Eigenvalues --- 0.25075 0.25621 0.25933 0.26356 0.26926 Eigenvalues --- 0.28359 0.29551 0.30100 0.30346 0.31207 Eigenvalues --- 0.33077 0.33722 0.34014 0.34543 0.34684 Eigenvalues --- 0.34741 0.34965 0.35038 0.35468 0.35529 Eigenvalues --- 0.35548 0.35571 0.35590 0.35602 0.35724 Eigenvalues --- 0.35908 0.36023 0.36270 0.36271 0.37426 Eigenvalues --- 0.38775 0.40218 0.40729 0.42706 0.42806 Eigenvalues --- 0.43405 0.43582 0.45873 0.46119 0.46440 Eigenvalues --- 0.47042 0.47316 0.47761 0.47847 0.48098 Eigenvalues --- 0.48508 0.49040 0.50257 0.50833 0.52017 Eigenvalues --- 0.52676 0.53379 0.53888 0.55775 0.59919 Eigenvalues --- 0.64418 0.66918 1.29755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.03726206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42873341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 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0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.096797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976124 7.927293 6.670286 2 9 0 -1.999792 10.813966 2.821631 3 9 0 2.358008 9.390891 -0.063522 4 8 0 1.085919 8.421974 4.459209 5 7 0 1.126896 11.192029 5.092792 6 7 0 2.131370 10.913736 5.954362 7 7 0 2.718874 12.602338 4.577015 8 7 0 -0.490002 7.382024 6.489529 9 7 0 3.765232 4.253701 11.995077 10 6 0 3.058227 11.782617 5.605716 11 6 0 1.499035 12.197959 4.282332 12 6 0 -0.103108 10.428077 5.111492 13 6 0 -0.055681 9.191855 4.174608 14 6 0 -1.349046 8.335747 4.370745 15 6 0 -1.361788 7.112853 3.442864 16 6 0 -1.474876 7.878244 5.800911 17 6 0 -2.192333 7.232065 8.032930 18 6 0 -0.872883 7.015637 7.765426 19 6 0 2.983640 4.723182 11.282499 20 6 0 0.122265 6.433582 8.683378 21 6 0 -0.113924 6.374999 10.060936 22 6 0 0.817879 5.813107 10.915502 23 6 0 2.013631 5.304204 10.400046 24 6 0 2.264779 5.365225 9.026970 25 6 0 1.323949 5.926289 8.180217 26 6 0 0.064278 9.651574 2.725017 27 6 0 1.173765 9.302396 1.959477 28 6 0 1.274984 9.743799 0.651906 29 6 0 0.308099 10.531838 0.054438 30 6 0 -0.803975 10.887732 0.806865 31 6 0 -0.902308 10.445318 2.112524 32 1 0 4.010721 11.832315 6.114321 33 1 0 0.857122 12.599590 3.511674 34 1 0 0.928661 7.988726 5.319979 35 1 0 -2.207869 8.968092 4.136630 36 1 0 -2.742453 7.007160 8.933774 37 1 0 -1.027003 6.786775 10.475336 38 1 0 0.628526 5.773632 11.981779 39 1 0 3.192682 4.971250 8.629054 40 1 0 1.513609 5.968805 7.114979 41 1 0 1.952179 8.688756 2.391552 42 1 0 0.426755 10.856154 -0.972141 43 1 0 -1.595488 11.502484 0.395451 44 1 0 -0.928352 11.083138 4.832842 45 1 0 -0.246572 10.104547 6.141774 46 1 0 -0.475937 6.499780 3.616261 47 1 0 -2.249429 6.504226 3.627343 48 1 0 -1.371502 7.421326 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908996 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651211 4.233781 4.797093 0.000000 5 N 5.475561 3.882948 5.598866 2.841886 0.000000 6 N 5.959688 5.185601 6.211711 3.088257 1.352301 7 N 7.659688 5.342795 5.654927 4.489528 2.188467 8 N 2.551626 5.245109 7.422209 2.772584 4.368223 9 N 9.343156 12.665887 13.182595 9.019009 10.136209 10 C 7.239491 5.854313 6.192812 4.061823 2.083728 11 C 6.630834 4.036196 5.244417 3.802633 1.344332 12 C 4.115578 2.998297 5.823539 2.421510 1.448061 13 C 4.044319 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994127 5.875227 2.438096 3.848375 15 C 3.699411 3.806733 5.596524 2.956015 5.055244 16 C 1.735502 4.215461 7.167333 2.941680 4.272216 17 C 1.718857 6.326509 9.535128 4.993426 5.944998 18 C 2.540487 6.335482 8.796187 4.092158 5.346432 19 C 8.188873 11.555022 12.284588 7.989974 9.143629 20 C 3.985440 7.619119 9.500130 4.767173 6.045197 21 C 4.700885 8.698763 10.849456 6.083509 7.030354 22 C 6.073394 9.922632 11.649528 6.968627 7.932985 23 C 6.759391 10.193008 11.238587 6.773085 7.976197 24 C 6.291679 9.294169 9.942420 5.621198 7.122091 25 C 4.977403 7.978163 9.001776 4.486759 6.107294 26 C 5.270895 2.370839 3.620097 2.358620 3.018032 27 C 6.426834 3.619339 2.345802 2.651701 3.659313 28 C 7.588973 4.071502 1.345109 4.034665 4.673411 29 C 7.831936 3.614321 2.348999 4.945557 5.146969 30 C 6.918246 2.344078 3.605030 4.794922 4.710630 31 C 5.604851 1.357648 4.059144 3.681562 3.682017 32 H 8.023359 6.928572 6.845272 4.787932 3.125689 33 H 6.819161 3.438978 5.032934 4.289831 2.133996 34 H 4.132125 4.774889 5.743794 0.976401 3.217462 35 H 2.844801 2.275911 6.218300 3.354302 4.120777 36 H 2.454512 7.238896 10.613586 6.056391 6.873001 37 H 4.424733 8.703091 11.371334 6.582712 7.281299 38 H 6.770799 10.780599 12.695075 7.988240 8.778698 39 H 7.115416 9.737828 9.787277 5.808060 7.447867 40 H 4.918449 7.365624 7.997159 3.640614 5.614344 41 H 6.570811 4.507722 2.585552 2.257605 3.774144 42 H 8.863662 4.503623 2.588884 5.988263 6.114444 43 H 7.352666 2.554187 4.505509 5.761391 5.438086 44 H 4.186756 2.294648 6.135001 3.358376 2.074482 45 H 3.531319 3.821048 6.767484 2.727199 2.041910 46 H 4.197118 4.643897 5.470883 2.616254 5.173627 47 H 3.436961 4.391509 6.571438 3.936280 5.960085 48 H 4.593346 3.476460 4.882473 3.361000 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430687 6.419211 0.000000 9 N 9.138698 11.217051 7.629186 0.000000 10 C 1.317411 1.358429 5.721562 9.899917 0.000000 11 C 2.201082 1.318472 5.658729 11.301917 2.086848 12 C 2.437044 3.602312 3.365578 10.023508 3.474633 13 C 3.303875 4.414915 2.970351 10.007221 4.296108 14 C 4.611634 5.898671 2.477255 10.047356 5.729758 15 C 5.740774 6.933437 3.180351 10.373111 6.783890 16 C 4.716224 6.434479 1.300156 8.886154 5.985922 17 C 6.047276 8.056247 2.302716 7.749957 7.359841 18 C 5.244108 7.367354 1.381575 6.857868 6.545386 19 C 8.212086 10.349623 6.489082 1.157180 9.059086 20 C 5.617455 7.852269 2.467263 5.384277 6.834036 21 C 6.519619 8.768003 3.729676 4.825832 7.691155 22 C 7.235647 9.480709 4.874556 3.504870 8.297472 23 C 7.158548 9.363109 5.087008 2.591484 8.126906 24 C 6.343870 8.507884 4.253810 3.506637 7.315562 25 C 5.520959 7.713528 2.875415 4.828102 6.628149 26 C 4.036656 4.379929 4.430534 11.347603 4.669421 27 C 4.412769 4.486478 5.193969 11.529019 4.795597 28 C 5.497108 5.065822 6.539954 12.845623 5.645970 29 C 6.187024 5.527432 7.208931 13.926436 6.320153 30 C 5.925678 5.437313 6.684403 13.786374 6.224661 31 C 4.917554 4.882562 5.358352 12.561326 5.447623 32 H 2.097935 2.150607 6.340534 9.595778 1.080922 33 H 3.229944 2.145013 6.156733 12.250677 3.146001 34 H 3.225621 5.004225 1.936115 8.158032 4.360081 35 H 5.091039 6.137954 3.317049 10.938857 6.149108 36 H 6.920432 8.950612 3.344906 7.700849 8.217594 37 H 6.888129 9.090795 4.065630 5.629528 8.084599 38 H 8.062813 10.287434 5.831195 3.485583 9.092058 39 H 6.602538 8.653151 4.894034 3.488954 7.453414 40 H 5.116737 7.204004 2.530382 5.641519 6.201945 41 H 4.204314 4.547548 4.946232 10.732407 4.596321 42 H 7.133406 6.252688 8.281699 14.929385 7.145011 43 H 6.718452 6.108100 7.438957 14.691273 6.991596 44 H 3.263189 3.959251 4.078603 10.953015 4.120609 45 H 2.518833 4.181064 2.755417 9.197180 3.744993 46 H 5.634517 6.954932 3.005699 9.655928 6.660076 47 H 6.637032 7.922933 3.472495 10.547984 7.742518 48 H 6.093253 6.951987 4.187377 11.338377 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799590 2.545372 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459869 2.976357 2.526767 1.506824 2.481732 17 C 7.235556 4.807718 4.826251 3.916739 4.666125 18 C 6.679401 4.390976 4.277583 3.673320 4.351209 19 C 10.347883 8.952942 8.929089 8.921611 9.276483 20 C 7.381920 5.363315 5.288548 4.937792 5.488789 21 C 8.360668 6.397231 6.525866 6.143968 6.774989 22 C 9.231969 7.472128 7.590698 7.341194 7.891807 23 C 9.231202 7.661818 7.625743 7.539915 7.941476 24 C 8.353694 6.824246 6.600988 6.600315 6.883925 25 C 7.386340 5.632021 5.349038 5.240464 5.573476 26 C 3.311772 2.515201 1.525466 2.537185 2.999012 27 C 3.726358 3.582284 2.535855 3.621214 3.663818 28 C 4.387836 4.717551 3.805883 4.764232 4.654449 29 C 4.697806 5.074806 4.347837 5.118539 5.095038 30 C 4.370289 4.385466 3.844169 4.417122 4.637818 31 C 3.680525 3.103680 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222082 6.632733 7.633731 33 H 1.080404 2.863027 3.589617 4.877042 5.918832 34 H 4.372606 2.656774 1.930887 2.491870 3.088182 35 H 4.918781 2.740791 2.164122 1.091901 2.153851 36 H 8.159076 5.768766 5.885686 4.952572 5.662817 37 H 8.603201 6.548548 6.813740 6.306272 7.047983 38 H 10.065348 8.330665 8.550105 8.270614 8.869494 39 H 8.601614 7.280965 6.943160 7.076746 7.226772 40 H 6.842987 5.149062 4.636433 4.618228 4.802206 41 H 4.011844 3.827207 2.732014 3.865217 3.817211 42 H 5.528084 6.121650 5.430623 6.168658 6.058338 43 H 5.016733 5.061877 4.689568 5.088411 5.348851 44 H 2.727287 1.089852 2.184440 2.817566 4.228838 45 H 3.299552 1.089373 2.176967 2.735077 4.180676 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172050 1.091955 48 H 5.883349 4.245271 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718024 3.027731 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452171 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541457 4.933462 3.763014 2.452833 2.418637 25 C 4.159886 3.753796 2.486926 3.718359 1.398057 26 C 3.869731 6.254619 5.764734 10.297680 6.772067 27 C 4.878536 7.245944 6.567120 10.543414 7.385566 28 C 6.128155 8.532913 7.915704 11.880050 8.763038 29 C 6.575904 8.988714 8.556735 12.921623 9.554519 30 C 5.869210 8.216292 7.963632 12.731324 9.095979 31 C 4.530111 6.858598 6.612025 11.486160 7.766589 32 H 6.769393 7.957464 7.055219 8.848996 7.132072 33 H 5.741945 7.651879 7.229651 11.267014 8.081224 34 H 2.453669 4.203956 3.189463 7.101997 3.792256 35 H 2.120113 4.265581 4.331562 9.799718 5.703173 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821011 2.742558 2.723921 4.582050 2.157933 38 H 6.859797 5.067314 4.644829 2.671891 3.401659 39 H 6.183455 5.870693 4.631868 2.673201 3.401298 40 H 3.782033 4.021500 2.685942 4.591382 2.147494 41 H 4.901567 7.150109 6.297525 9.789720 6.929752 42 H 7.639266 10.054101 9.632430 13.940129 10.624542 43 H 6.509122 8.770621 8.658550 13.618193 9.865809 44 H 3.392226 5.164201 5.014747 9.866650 6.127707 45 H 2.565413 3.951406 3.545402 8.112978 4.480153 46 H 2.769610 4.794708 4.199910 8.596289 5.102735 47 H 2.685563 4.465670 4.390916 9.442380 5.585106 48 H 3.436812 5.699349 5.407592 10.257387 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036380 9.076662 9.033585 7.932818 6.724859 27 C 8.709847 9.618325 9.377319 8.163399 7.079425 28 C 10.089982 11.000032 10.736937 9.502279 8.441045 29 C 10.843773 11.852806 11.716168 10.537021 9.395281 30 C 10.318855 11.426582 11.451804 10.367520 9.138397 31 C 8.964726 10.094992 10.179232 9.145893 7.886365 32 H 7.897517 8.335253 8.060523 7.304457 6.809392 33 H 9.087425 10.043633 10.099992 9.205217 8.157584 34 H 5.115445 6.004621 5.847298 4.733894 3.548361 35 H 6.797510 8.066114 8.394969 7.543252 6.170648 36 H 2.929042 4.246054 5.260261 5.270390 4.274548 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272950 9.067178 8.694535 7.427809 6.444729 42 H 11.920649 12.919031 12.754174 11.554690 10.434279 43 H 11.041184 12.201018 12.310010 11.272566 10.010977 44 H 7.082573 8.235369 8.546642 7.776974 6.547585 45 H 5.411743 6.506766 6.803285 6.090354 4.907100 46 H 6.456041 7.444757 7.324417 6.170455 4.939451 47 H 6.779985 7.937461 8.092171 7.129612 5.816503 48 H 7.837401 8.941962 8.944454 7.836933 6.554062 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640693 5.631299 6.456325 7.219614 7.227906 33 H 3.152495 3.658014 4.063057 4.065649 3.606341 34 H 3.200944 3.616458 4.999112 5.880343 5.636884 35 H 2.760878 4.035740 4.987513 5.043777 4.091854 36 H 7.308853 8.321399 9.603038 10.028551 9.212122 37 H 8.334591 9.148310 10.513939 11.153614 10.504614 38 H 10.052086 10.639360 12.022735 12.845413 12.372743 39 H 8.157819 8.204762 9.491559 10.619087 10.590783 40 H 5.910593 6.148782 7.488580 8.492689 8.328226 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980724 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319632 3.649808 4.730410 5.436799 5.220578 47 H 4.009144 4.725440 5.636448 5.960558 5.409210 48 H 2.672754 3.194920 3.929408 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486601 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990315 4.953297 0.000000 35 H 2.825543 7.126422 4.792965 3.492462 0.000000 36 H 7.857259 8.765660 8.580873 5.244051 5.209955 37 H 9.128916 8.357905 9.264520 5.643316 6.806746 38 H 11.025892 9.087021 10.880654 7.026827 8.932864 39 H 9.444551 7.353046 9.478080 5.018061 8.082238 40 H 7.134450 6.451173 7.575097 2.764828 5.631668 41 H 3.363251 5.289476 4.212890 3.180143 4.519880 42 H 3.383837 8.000977 4.830050 6.932880 6.050253 43 H 2.132238 8.015226 4.114582 6.555059 4.560107 44 H 2.794213 5.157314 2.689429 3.641591 2.568131 45 H 4.096458 4.594614 3.789565 2.556016 3.026354 46 H 4.243853 7.403130 6.244651 2.663177 3.059891 47 H 4.431886 8.588542 6.842331 3.894742 2.516293 48 H 3.073293 7.889851 5.746784 3.763153 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316841 0.000000 38 H 4.709079 2.456950 0.000000 39 H 6.282008 4.950821 4.296449 0.000000 40 H 4.743444 4.291361 4.950475 2.471200 0.000000 41 H 8.226056 8.822733 10.110512 7.366488 5.468203 42 H 11.089896 12.235930 13.916780 11.595922 9.511516 43 H 9.717327 11.142943 13.115219 11.548846 9.243384 44 H 6.059885 7.092687 9.040023 8.291522 6.109642 45 H 4.859886 5.513297 7.323133 6.660764 4.598883 46 H 5.802627 6.887159 8.469299 6.397130 4.059712 47 H 5.352964 6.961980 8.866396 7.548756 5.158560 48 H 6.692625 8.111360 9.929692 8.104531 5.718460 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965373 4.506813 0.000000 45 H 4.571994 7.185128 6.065808 1.770809 0.000000 46 H 3.491028 6.391109 6.054260 4.763604 4.407400 47 H 4.894166 6.874336 5.987934 4.915781 4.826604 48 H 3.557142 5.135887 4.550706 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724357 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791772349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2265 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2434 621. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000311 0.000000147 -0.000000071 2 9 0.000000371 0.000000575 0.000000252 3 9 0.000000388 0.000000613 0.000000008 4 8 0.000000241 -0.000000080 0.000000032 5 7 0.000000196 0.000000369 0.000000179 6 7 0.000000148 0.000000043 0.000000884 7 7 0.000000262 0.000000338 0.000001023 8 7 -0.000000411 0.000000201 -0.000000421 9 7 -0.000000618 -0.000001176 -0.000000768 10 6 0.000000475 -0.000000761 0.000000027 11 6 0.000000171 -0.000000444 0.000000637 12 6 0.000000211 -0.000000263 0.000000151 13 6 -0.000000340 0.000000546 0.000000001 14 6 0.000000147 0.000000359 0.000000009 15 6 -0.000000176 0.000000527 -0.000000174 16 6 0.000000557 -0.000000238 0.000000106 17 6 -0.000000295 -0.000000177 -0.000000381 18 6 -0.000000056 -0.000000261 -0.000000300 19 6 -0.000000239 -0.000001267 -0.000000302 20 6 -0.000000207 -0.000000481 -0.000000322 21 6 -0.000000251 -0.000000743 -0.000000311 22 6 -0.000000328 -0.000000899 -0.000000556 23 6 -0.000000386 -0.000000870 -0.000000491 24 6 -0.000000392 -0.000000637 -0.000000397 25 6 -0.000000182 -0.000000493 -0.000000414 26 6 0.000000157 0.000000418 0.000000223 27 6 0.000000352 0.000000401 0.000000018 28 6 -0.000000264 0.000000783 0.000000600 29 6 0.000000449 0.000000817 0.000000120 30 6 0.000000380 0.000000787 0.000000335 31 6 0.000000009 0.000000734 0.000000428 32 1 0.000000282 -0.000000368 0.000000570 33 1 0.000000401 0.000000329 0.000000632 34 1 0.000000010 -0.000000122 0.000000020 35 1 -0.000000011 0.000000492 0.000000033 36 1 -0.000000210 -0.000000278 -0.000000292 37 1 -0.000000266 -0.000000716 -0.000000254 38 1 -0.000000388 -0.000001060 -0.000000396 39 1 -0.000000312 -0.000000691 -0.000000521 40 1 -0.000000195 -0.000000320 -0.000000374 41 1 0.000000036 0.000000374 0.000000006 42 1 0.000000267 0.000000987 0.000000410 43 1 0.000000307 0.000000955 0.000000425 44 1 0.000000181 0.000000248 0.000000283 45 1 0.000000110 -0.000000047 0.000000280 46 1 -0.000000112 0.000000342 -0.000000326 47 1 -0.000000133 0.000000452 -0.000000371 48 1 -0.000000025 0.000000555 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000446 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 0.000000099 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= 2.05D-11 DEPred=-2.10D-11 R=-9.76D-01 Trust test=-9.76D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00262 0.00312 0.00358 0.00392 0.00791 Eigenvalues --- 0.00935 0.01002 0.01211 0.01564 0.01653 Eigenvalues --- 0.01819 0.01900 0.02018 0.02112 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02230 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02287 0.02299 0.02324 0.02366 0.02436 Eigenvalues --- 0.02473 0.02497 0.02701 0.03275 0.04350 Eigenvalues --- 0.04654 0.05057 0.05096 0.05374 0.05517 Eigenvalues --- 0.05614 0.06024 0.06657 0.06851 0.07232 Eigenvalues --- 0.07465 0.08434 0.08668 0.09518 0.12651 Eigenvalues --- 0.14901 0.15317 0.15823 0.15939 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16024 0.16041 0.16264 0.17487 0.17986 Eigenvalues --- 0.19013 0.19285 0.21240 0.21886 0.22017 Eigenvalues --- 0.22676 0.23062 0.23367 0.23510 0.23839 Eigenvalues --- 0.24154 0.24590 0.24840 0.24975 0.25023 Eigenvalues --- 0.25075 0.25617 0.25918 0.26368 0.26667 Eigenvalues --- 0.28392 0.29546 0.30037 0.30377 0.31627 Eigenvalues --- 0.33076 0.33715 0.34018 0.34550 0.34693 Eigenvalues --- 0.34753 0.34965 0.35034 0.35471 0.35521 Eigenvalues --- 0.35532 0.35568 0.35584 0.35604 0.35746 Eigenvalues --- 0.35928 0.36004 0.36256 0.36302 0.37170 Eigenvalues --- 0.38854 0.40199 0.40550 0.42584 0.42784 Eigenvalues --- 0.43429 0.43512 0.45479 0.46096 0.46383 Eigenvalues --- 0.47050 0.47301 0.47779 0.47854 0.47936 Eigenvalues --- 0.48520 0.48882 0.50129 0.50951 0.52064 Eigenvalues --- 0.52720 0.53269 0.53898 0.55944 0.59815 Eigenvalues --- 0.64714 0.67081 1.29456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.94218357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62313674D-03 Quartic linear search produced a step of -0.69957. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 0.00000 -0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20671 A48 2.11288 -0.00000 -0.00000 0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.11370 -0.00000 -0.00000 0.00000 -0.00000 3.11370 D3 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 0.00000 -0.00000 -3.11371 D5 1.25202 0.00000 -0.00001 -0.00000 -0.00001 1.25202 D6 -0.85720 -0.00000 -0.00001 0.00000 -0.00001 -0.85721 D7 -2.95496 -0.00000 -0.00001 -0.00000 -0.00001 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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=-3.417219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976131 7.927279 6.670281 2 9 0 -1.999787 10.813975 2.821637 3 9 0 2.358002 9.390885 -0.063525 4 8 0 1.085916 8.421966 4.459206 5 7 0 1.126903 11.192023 5.092792 6 7 0 2.131380 10.913724 5.954357 7 7 0 2.718885 12.602324 4.577008 8 7 0 -0.490004 7.382029 6.489531 9 7 0 3.765239 4.253724 11.995082 10 6 0 3.058241 11.782598 5.605704 11 6 0 1.499042 12.197952 4.282331 12 6 0 -0.103103 10.428074 5.111494 13 6 0 -0.055682 9.191853 4.174609 14 6 0 -1.349049 8.335750 4.370746 15 6 0 -1.361801 7.112859 3.442863 16 6 0 -1.474879 7.878243 5.800911 17 6 0 -2.192339 7.232051 8.032925 18 6 0 -0.872887 7.015634 7.765425 19 6 0 2.983645 4.723200 11.282504 20 6 0 0.122263 6.433584 8.683379 21 6 0 -0.113939 6.374975 10.060934 22 6 0 0.817867 5.813089 10.915501 23 6 0 2.013633 5.304216 10.400049 24 6 0 2.264794 5.365262 9.026977 25 6 0 1.323962 5.926320 8.180222 26 6 0 0.064278 9.651574 2.725018 27 6 0 1.173761 9.302392 1.959476 28 6 0 1.274981 9.743796 0.651905 29 6 0 0.308099 10.531841 0.054440 30 6 0 -0.803973 10.887739 0.806869 31 6 0 -0.902306 10.445323 2.112528 32 1 0 4.010738 11.832292 6.114303 33 1 0 0.857127 12.599588 3.511677 34 1 0 0.928660 7.988722 5.319978 35 1 0 -2.207870 8.968100 4.136636 36 1 0 -2.742461 7.007140 8.933767 37 1 0 -1.027030 6.786727 10.475331 38 1 0 0.628503 5.773594 11.981775 39 1 0 3.192709 4.971310 8.629065 40 1 0 1.513633 5.968856 7.114988 41 1 0 1.952173 8.688748 2.391548 42 1 0 0.426755 10.856158 -0.972139 43 1 0 -1.595484 11.502496 0.395458 44 1 0 -0.928345 11.083137 4.832845 45 1 0 -0.246566 10.104544 6.141776 46 1 0 -0.475952 6.499781 3.616255 47 1 0 -2.249444 6.504235 3.627344 48 1 0 -1.371517 7.421333 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909004 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475574 3.882945 5.598866 2.841888 0.000000 6 N 5.959704 5.185598 6.211706 3.088257 1.352301 7 N 7.659703 5.342788 5.654921 4.489528 2.188467 8 N 2.551626 5.245107 7.422209 2.772582 4.368217 9 N 9.343157 12.665880 13.182593 9.019005 10.136194 10 C 7.239507 5.854307 6.192801 4.061819 2.083728 11 C 6.630846 4.036190 5.244416 3.802635 1.344331 12 C 4.115590 2.998296 5.823540 2.421511 1.448062 13 C 4.044324 2.870776 4.881317 1.406047 2.498449 14 C 2.846420 2.994127 5.875227 2.438096 3.848374 15 C 3.699401 3.806732 5.596525 2.956016 5.055244 16 C 1.735502 4.215462 7.167333 2.941679 4.272217 17 C 1.718857 6.326514 9.535128 4.993428 5.945008 18 C 2.540487 6.335483 8.796188 4.092159 5.346434 19 C 8.188874 11.555016 12.284587 7.989971 9.143615 20 C 3.985440 7.619117 9.500130 4.767171 6.045193 21 C 4.700885 8.698768 10.849464 6.083517 7.030368 22 C 6.073394 9.922634 11.649534 6.968632 7.932993 23 C 6.759392 10.193003 11.238587 6.773082 7.976185 24 C 6.291680 9.294158 9.942412 5.621185 7.122061 25 C 4.977405 7.978152 9.001767 4.486744 6.107265 26 C 5.270899 2.370839 3.620097 2.358620 3.018030 27 C 6.426836 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146967 30 C 6.918251 2.344078 3.605030 4.794922 4.710627 31 C 5.604856 1.357647 4.059144 3.681562 3.682014 32 H 8.023377 6.928566 6.845258 4.787928 3.125689 33 H 6.819173 3.438972 5.032938 4.289835 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217460 35 H 2.844801 2.275912 6.218302 3.354302 4.120774 36 H 2.454511 7.238901 10.613587 6.056393 6.873013 37 H 4.424733 8.703104 11.371348 6.582728 7.281331 38 H 6.770798 10.780606 12.695086 7.988250 8.778716 39 H 7.115418 9.737811 9.787262 5.808039 7.447821 40 H 4.918452 7.365606 7.997142 3.640586 5.614295 41 H 6.570812 4.507722 2.585552 2.257606 3.774145 42 H 8.863664 4.503623 2.588884 5.988263 6.114442 43 H 7.352671 2.554187 4.505509 5.761391 5.438082 44 H 4.186769 2.294645 6.135001 3.358376 2.074482 45 H 3.531334 3.821047 6.767484 2.727200 2.041910 46 H 4.197109 4.643895 5.470882 2.616255 5.173629 47 H 3.436945 4.391509 6.571439 3.936281 5.960085 48 H 4.593337 3.476458 4.882476 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419205 0.000000 9 N 9.138679 11.217032 7.629186 0.000000 10 C 1.317411 1.358429 5.721556 9.899897 0.000000 11 C 2.201082 1.318472 5.658723 11.301900 2.086848 12 C 2.437045 3.602312 3.365571 10.023495 3.474633 13 C 3.303874 4.414913 2.970348 10.007216 4.296104 14 C 4.611633 5.898668 2.477255 10.047357 5.729755 15 C 5.740774 6.933435 3.180357 10.373121 6.783887 16 C 4.716227 6.434480 1.300156 8.886154 5.985923 17 C 6.047289 8.056259 2.302716 7.749959 7.359855 18 C 5.244111 7.367356 1.381575 6.857868 6.545389 19 C 8.212070 10.349607 6.489083 1.157180 9.059069 20 C 5.617452 7.852266 2.467263 5.384277 6.834033 21 C 6.519638 8.768022 3.729678 4.825832 7.691176 22 C 7.235658 9.480722 4.874557 3.504871 8.297486 23 C 7.158535 9.363096 5.087009 2.591484 8.126893 24 C 6.343833 8.507849 4.253809 3.506637 7.315523 25 C 5.520923 7.713494 2.875413 4.828102 6.628112 26 C 4.036652 4.379924 4.430533 11.347598 4.669415 27 C 4.412765 4.486473 5.193968 11.529015 4.795588 28 C 5.497103 5.065814 6.539954 12.845620 5.645959 29 C 6.187019 5.527424 7.208931 13.926432 6.320143 30 C 5.925673 5.437304 6.684402 13.786369 6.224651 31 C 4.917550 4.882555 5.358351 12.561320 5.447616 32 H 2.097936 2.150607 6.340529 9.595756 1.080922 33 H 3.229944 2.145012 6.156728 12.250662 3.146001 34 H 3.225618 5.004222 1.936114 8.158027 4.360075 35 H 5.091037 6.137950 3.317047 10.938856 6.149105 36 H 6.920449 8.950628 3.344905 7.700851 8.217612 37 H 6.888168 9.090834 4.065634 5.629528 8.084642 38 H 8.062837 10.287459 5.831197 3.485584 9.092086 39 H 6.602481 8.653095 4.894031 3.488953 7.453351 40 H 5.116678 7.203949 2.530378 5.641519 6.201883 41 H 4.204311 4.547545 4.946232 10.732405 4.596313 42 H 7.133400 6.252679 8.281699 14.929382 7.145000 43 H 6.718447 6.108090 7.438956 14.691267 6.991586 44 H 3.263190 3.959251 4.078597 10.953002 4.120610 45 H 2.518835 4.181065 2.755409 9.197167 3.744995 46 H 5.634517 6.954931 3.005707 9.655942 6.660074 47 H 6.637032 7.922932 3.472501 10.547997 7.742515 48 H 6.093254 6.951985 4.187383 11.338387 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919094 2.561956 1.535120 0.000000 16 C 5.459869 2.976357 2.526767 1.506824 2.481731 17 C 7.235566 4.807726 4.826255 3.916739 4.666119 18 C 6.679402 4.390976 4.277583 3.673320 4.351210 19 C 10.347868 8.952930 8.929084 8.921611 9.276494 20 C 7.381916 5.363311 5.288546 4.937793 5.488794 21 C 8.360683 6.397240 6.525873 6.143970 6.774990 22 C 9.231978 7.472133 7.590703 7.341196 7.891810 23 C 9.231190 7.661808 7.625739 7.539915 7.941485 24 C 8.353663 6.824222 6.600976 6.600314 6.883939 25 C 7.386310 5.631997 5.349025 5.240463 5.573488 26 C 3.311769 2.515200 1.525465 2.537185 2.999013 27 C 3.726357 3.582284 2.535855 3.621214 3.663819 28 C 4.387833 4.717550 3.805883 4.764232 4.654449 29 C 4.697801 5.074805 4.347837 5.118540 5.095038 30 C 4.370283 4.385465 3.844169 4.417123 4.637818 31 C 3.680520 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222078 6.632730 7.633728 33 H 1.080404 2.863027 3.589617 4.877041 5.918832 34 H 4.372604 2.656772 1.930887 2.491872 3.088188 35 H 4.918777 2.740788 2.164122 1.091901 2.153851 36 H 8.159089 5.768776 5.885690 4.952571 5.662811 37 H 8.603234 6.548572 6.813755 6.306277 7.047981 38 H 10.065368 8.330677 8.550114 8.270617 8.869495 39 H 8.601567 7.280930 6.943141 7.076744 7.226789 40 H 6.842938 5.149024 4.636409 4.618225 4.802224 41 H 4.011845 3.827208 2.732014 3.865217 3.817213 42 H 5.528080 6.121649 5.430623 6.168659 6.058338 43 H 5.016726 5.061875 4.689567 5.088411 5.348850 44 H 2.727286 1.089853 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180676 46 H 6.067405 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452171 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933465 3.763014 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869731 6.254621 5.764734 10.297676 6.772066 27 C 4.878536 7.245945 6.567121 10.543411 7.385565 28 C 6.128154 8.532914 7.915704 11.880048 8.763037 29 C 6.575904 8.988716 8.556736 12.921620 9.554519 30 C 5.869211 8.216294 7.963633 12.731320 9.095978 31 C 4.530112 6.858601 6.612026 11.486155 7.766587 32 H 6.769394 7.957480 7.055224 8.848978 7.132070 33 H 5.741945 7.651887 7.229651 11.267001 8.081220 34 H 2.453671 4.203958 3.189464 7.101993 3.792254 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821014 2.742555 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183453 5.870696 4.631868 2.673201 3.401298 40 H 3.782031 4.021504 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789719 6.929752 42 H 7.639266 10.054102 9.632431 13.940126 10.624542 43 H 6.509123 8.770624 8.658551 13.618188 9.865807 44 H 3.392226 5.164209 5.014747 9.866639 6.127702 45 H 2.565415 3.951416 3.545403 8.112966 4.480148 46 H 2.769609 4.794703 4.199913 8.596302 5.102743 47 H 2.685562 4.465660 4.390917 9.442392 5.585112 48 H 3.436812 5.699344 5.407594 10.257397 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036387 9.076666 9.033582 7.932807 6.724847 27 C 8.709854 9.618330 9.377316 8.163388 7.079414 28 C 10.089989 11.000037 10.736935 9.502269 8.441035 29 C 10.843780 11.852811 11.716165 10.537011 9.395272 30 C 10.318861 11.426586 11.451800 10.367509 9.138387 31 C 8.964732 10.094995 10.179228 9.145881 7.886354 32 H 7.897541 8.335270 8.060510 7.304414 6.809353 33 H 9.087438 10.043640 10.099981 9.205190 8.157558 34 H 5.115452 6.004626 5.847295 4.733882 3.548346 35 H 6.797511 8.066114 8.394968 7.543249 6.170645 36 H 2.929038 4.246052 5.260263 5.270394 4.274552 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272958 9.067185 8.694534 7.427799 6.444719 42 H 11.920656 12.919036 12.754172 11.554680 10.434270 43 H 11.041190 12.201021 12.310006 11.272555 10.010967 44 H 7.082581 8.235373 8.546632 7.776951 6.547563 45 H 5.411753 6.506770 6.803274 6.090329 4.907074 46 H 6.456044 7.444763 7.324429 6.170472 4.939468 47 H 6.779983 7.937462 8.092182 7.129631 5.816521 48 H 7.837403 8.941966 8.944463 7.836946 6.554073 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631289 6.456312 7.219601 7.227895 33 H 3.152496 3.658017 4.063059 4.065649 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043779 4.091856 36 H 7.308856 8.321401 9.603039 10.028553 9.212125 37 H 8.334605 9.148324 10.513953 11.153628 10.504628 38 H 10.052095 10.639370 12.022744 12.845422 12.372751 39 H 8.157801 8.204744 9.491542 10.619071 10.590766 40 H 5.910573 6.148762 7.488562 8.492672 8.328209 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319631 3.649808 4.730409 5.436798 5.220577 47 H 4.009145 4.725442 5.636449 5.960560 5.409212 48 H 2.672755 3.194923 3.929410 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990309 4.953297 0.000000 35 H 2.825544 7.126419 4.792962 3.492463 0.000000 36 H 7.857263 8.765681 8.580884 5.244054 5.209954 37 H 9.128930 8.357953 9.264549 5.643330 6.806749 38 H 11.025900 9.087054 10.880671 7.026835 8.932865 39 H 9.444534 7.352976 9.478038 5.018042 8.082234 40 H 7.134432 6.451107 7.575055 2.764799 5.631663 41 H 3.363251 5.289467 4.212895 3.180144 4.519882 42 H 3.383837 8.000964 4.830049 6.932881 6.050255 43 H 2.132238 8.015215 4.114576 6.555060 4.560109 44 H 2.794210 5.157316 2.689427 3.641589 2.568127 45 H 4.096457 4.594617 3.789565 2.556014 3.026352 46 H 4.243852 7.403127 6.244652 2.663184 3.059891 47 H 4.431887 8.588540 6.842330 3.894747 2.516294 48 H 3.073294 7.889848 5.746784 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316831 0.000000 38 H 4.709074 2.456949 0.000000 39 H 6.282013 4.950821 4.296449 0.000000 40 H 4.743451 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822748 10.110523 7.366470 5.468182 42 H 11.089898 12.235944 13.916789 11.595906 9.511500 43 H 9.717330 11.142956 13.115227 11.548829 9.243368 44 H 6.059895 7.092709 9.040034 8.291490 6.109608 45 H 4.859899 5.513323 7.323145 6.660729 4.598843 46 H 5.802621 6.887158 8.469302 6.397152 4.059736 47 H 5.352953 6.961970 8.866393 7.548781 5.158588 48 H 6.692619 8.111360 9.929695 8.104547 5.718476 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506811 0.000000 45 H 4.571995 7.185128 6.065807 1.770810 0.000000 46 H 3.491028 6.391108 6.054258 4.763602 4.407401 47 H 4.894168 6.874337 5.987935 4.915778 4.826604 48 H 3.557145 5.135888 4.550706 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795206436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000016 0.000029 -0.000035 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1412 183. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000141 0.000000101 -0.000000122 2 9 0.000000214 0.000000622 0.000000314 3 9 0.000000171 0.000000685 0.000000183 4 8 0.000000037 0.000000133 -0.000000052 5 7 0.000000272 -0.000000049 0.000000469 6 7 0.000000133 -0.000000269 0.000000369 7 7 0.000000397 -0.000000089 0.000000703 8 7 -0.000000120 -0.000000037 -0.000000221 9 7 -0.000000456 -0.000001294 -0.000000579 10 6 0.000000280 -0.000000145 0.000000507 11 6 0.000000271 0.000000086 0.000000593 12 6 0.000000196 0.000000207 0.000000305 13 6 0.000000023 0.000000109 0.000000116 14 6 0.000000009 0.000000389 -0.000000098 15 6 -0.000000104 0.000000425 -0.000000260 16 6 0.000000066 0.000000019 -0.000000068 17 6 -0.000000141 -0.000000232 -0.000000265 18 6 -0.000000179 -0.000000249 -0.000000255 19 6 -0.000000433 -0.000001118 -0.000000550 20 6 -0.000000241 -0.000000475 -0.000000385 21 6 -0.000000270 -0.000000693 -0.000000271 22 6 -0.000000430 -0.000000862 -0.000000397 23 6 -0.000000281 -0.000000935 -0.000000473 24 6 -0.000000281 -0.000000699 -0.000000444 25 6 -0.000000279 -0.000000468 -0.000000418 26 6 0.000000186 0.000000441 0.000000166 27 6 0.000000109 0.000000475 0.000000155 28 6 0.000000183 0.000000687 0.000000160 29 6 0.000000285 0.000000817 0.000000338 30 6 0.000000263 0.000000823 0.000000353 31 6 0.000000225 0.000000623 0.000000217 32 1 0.000000255 -0.000000427 0.000000582 33 1 0.000000370 0.000000266 0.000000651 34 1 -0.000000078 -0.000000035 -0.000000057 35 1 0.000000072 0.000000397 0.000000025 36 1 -0.000000216 -0.000000280 -0.000000304 37 1 -0.000000238 -0.000000715 -0.000000297 38 1 -0.000000371 -0.000001066 -0.000000419 39 1 -0.000000329 -0.000000685 -0.000000504 40 1 -0.000000215 -0.000000331 -0.000000354 41 1 0.000000072 0.000000327 0.000000060 42 1 0.000000314 0.000000988 0.000000361 43 1 0.000000347 0.000000946 0.000000428 44 1 0.000000219 0.000000194 0.000000392 45 1 0.000000103 -0.000000078 0.000000225 46 1 -0.000000113 0.000000348 -0.000000316 47 1 -0.000000118 0.000000506 -0.000000363 48 1 -0.000000037 0.000000617 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 61 DE= 8.19D-12 DEPred=-3.42D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00250 0.00272 0.00315 0.00379 0.00788 Eigenvalues --- 0.00947 0.01003 0.01221 0.01565 0.01653 Eigenvalues --- 0.01819 0.01899 0.02018 0.02110 0.02126 Eigenvalues --- 0.02175 0.02191 0.02213 0.02220 0.02230 Eigenvalues --- 0.02234 0.02241 0.02254 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02324 0.02363 0.02437 Eigenvalues --- 0.02476 0.02498 0.02704 0.03272 0.04400 Eigenvalues --- 0.04670 0.04961 0.05091 0.05412 0.05517 Eigenvalues --- 0.05616 0.06025 0.06662 0.06878 0.07223 Eigenvalues --- 0.07481 0.08447 0.08653 0.09537 0.12697 Eigenvalues --- 0.14892 0.15540 0.15825 0.15946 0.15978 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16025 0.16042 0.16287 0.17480 0.17938 Eigenvalues --- 0.19023 0.19355 0.21223 0.21998 0.22115 Eigenvalues --- 0.22733 0.23077 0.23337 0.23502 0.23829 Eigenvalues --- 0.24152 0.24597 0.24852 0.24980 0.25022 Eigenvalues --- 0.25081 0.25636 0.25955 0.26326 0.26907 Eigenvalues --- 0.28381 0.29534 0.30060 0.30367 0.31686 Eigenvalues --- 0.33089 0.33701 0.34047 0.34560 0.34692 Eigenvalues --- 0.34751 0.34964 0.35044 0.35471 0.35529 Eigenvalues --- 0.35543 0.35572 0.35593 0.35605 0.35752 Eigenvalues --- 0.35932 0.36028 0.36265 0.36304 0.37468 Eigenvalues --- 0.38828 0.40223 0.40737 0.42722 0.42792 Eigenvalues --- 0.43412 0.43628 0.45805 0.46110 0.46353 Eigenvalues --- 0.47043 0.47310 0.47821 0.47870 0.48088 Eigenvalues --- 0.48531 0.49084 0.50589 0.51006 0.52004 Eigenvalues --- 0.52726 0.53339 0.53901 0.55900 0.59892 Eigenvalues --- 0.64759 0.67058 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.14260400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50066948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.701863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927238 6.670270 2 9 0 -1.999774 10.814003 2.821653 3 9 0 2.357975 9.390855 -0.063542 4 8 0 1.085906 8.421942 4.459192 5 7 0 1.126937 11.191999 5.092785 6 7 0 2.131422 10.913682 5.954334 7 7 0 2.718926 12.602289 4.576993 8 7 0 -0.490008 7.382044 6.489539 9 7 0 3.765254 4.253789 11.995107 10 6 0 3.058286 11.782552 5.605678 11 6 0 1.499075 12.197933 4.282329 12 6 0 -0.103079 10.428066 5.111497 13 6 0 -0.055683 9.191847 4.174607 14 6 0 -1.349061 8.335763 4.370752 15 6 0 -1.361844 7.112879 3.442859 16 6 0 -1.474886 7.878244 5.800914 17 6 0 -2.192355 7.232010 8.032913 18 6 0 -0.872896 7.015624 7.765425 19 6 0 2.983657 4.723252 11.282523 20 6 0 0.122259 6.433587 8.683383 21 6 0 -0.113992 6.374883 10.060926 22 6 0 0.817818 5.813013 10.915497 23 6 0 2.013640 5.304251 10.400063 24 6 0 2.264849 5.365392 9.027005 25 6 0 1.324011 5.926433 8.180245 26 6 0 0.064273 9.651571 2.725017 27 6 0 1.173746 9.302374 1.959467 28 6 0 1.274964 9.743781 0.651896 29 6 0 0.308090 10.531842 0.054440 30 6 0 -0.803972 10.887754 0.806877 31 6 0 -0.902303 10.445336 2.112535 32 1 0 4.010790 11.832229 6.114265 33 1 0 0.857153 12.599582 3.511688 34 1 0 0.928653 7.988710 5.319971 35 1 0 -2.207874 8.968129 4.136656 36 1 0 -2.742484 7.007081 8.933746 37 1 0 -1.027128 6.786546 10.475313 38 1 0 0.628414 5.773444 11.981761 39 1 0 3.192806 4.971527 8.629105 40 1 0 1.513721 5.969039 7.115021 41 1 0 1.952152 8.688717 2.391532 42 1 0 0.426744 10.856160 -0.972139 43 1 0 -1.595476 11.502525 0.395472 44 1 0 -0.928315 11.083141 4.832859 45 1 0 -0.246537 10.104533 6.141778 46 1 0 -0.476000 6.499788 3.616233 47 1 0 -2.249493 6.504267 3.627349 48 1 0 -1.371572 7.421362 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909030 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651223 4.233782 4.797090 0.000000 5 N 5.475622 3.882943 5.598864 2.841891 0.000000 6 N 5.959756 5.185596 6.211695 3.088255 1.352301 7 N 7.659751 5.342782 5.654923 4.489537 2.188467 8 N 2.551626 5.245105 7.422210 2.772580 4.368202 9 N 9.343159 12.665869 13.182598 9.019003 10.136150 10 C 7.239558 5.854303 6.192794 4.061824 2.083728 11 C 6.630891 4.036184 5.244424 3.802643 1.344332 12 C 4.115634 2.998298 5.823539 2.421512 1.448061 13 C 4.044340 2.870778 4.881316 1.406047 2.498450 14 C 2.846417 2.994129 5.875227 2.438096 3.848374 15 C 3.699370 3.806727 5.596523 2.956020 5.055245 16 C 1.735503 4.215470 7.167332 2.941679 4.272224 17 C 1.718857 6.326531 9.535129 4.993437 5.945045 18 C 2.540488 6.335489 8.796190 4.092164 5.346442 19 C 8.188876 11.555006 12.284591 7.989969 9.143575 20 C 3.985441 7.619117 9.500134 4.767174 6.045184 21 C 4.700882 8.698795 10.849495 6.083553 7.030429 22 C 6.073392 9.922653 11.649564 6.968662 7.933034 23 C 6.759394 10.192996 11.238591 6.773082 7.976153 24 C 6.291686 9.294126 9.942387 5.621149 7.121958 25 C 4.977411 7.978120 9.001740 4.486702 6.107163 26 C 5.270911 2.370839 3.620097 2.358619 3.018029 27 C 6.426842 3.619339 2.345802 2.651699 3.659311 28 C 7.588979 4.071502 1.345110 4.034663 4.673408 29 C 7.831947 3.614321 2.348999 4.945556 5.146964 30 C 6.918265 2.344078 3.605030 4.794922 4.710624 31 C 5.604874 1.357648 4.059144 3.681562 3.682012 32 H 8.023429 6.928562 6.845247 4.787930 3.125688 33 H 6.819211 3.438965 5.032957 4.289845 2.133997 34 H 4.132138 4.774889 5.743795 0.976401 3.217451 35 H 2.844802 2.275915 6.218307 3.354301 4.120770 36 H 2.454508 7.238920 10.613588 6.056404 6.873059 37 H 4.424727 8.703158 11.371403 6.582791 7.281457 38 H 6.770793 10.780640 12.695131 7.988296 8.778796 39 H 7.115425 9.737758 9.787212 5.807975 7.447661 40 H 4.918463 7.365551 7.997084 3.640492 5.614121 41 H 6.570814 4.507722 2.585551 2.257603 3.774145 42 H 8.863672 4.503623 2.588884 5.988261 6.114439 43 H 7.352688 2.554187 4.505509 5.761390 5.438079 44 H 4.186815 2.294648 6.135004 3.358377 2.074481 45 H 3.531387 3.821050 6.767482 2.727198 2.041911 46 H 4.197081 4.643888 5.470871 2.616257 5.173631 47 H 3.436895 4.391507 6.571440 3.936283 5.960085 48 H 4.593308 3.476447 4.882481 3.361012 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419194 0.000000 9 N 9.138628 11.216982 7.629188 0.000000 10 C 1.317411 1.358428 5.721545 9.899842 0.000000 11 C 2.201082 1.318472 5.658711 11.301855 2.086848 12 C 2.437045 3.602312 3.365556 10.023462 3.474633 13 C 3.303872 4.414917 2.970343 10.007208 4.296106 14 C 4.611633 5.898669 2.477259 10.047364 5.729756 15 C 5.740776 6.933438 3.180379 10.373161 6.783891 16 C 4.716235 6.434488 1.300155 8.886156 5.985932 17 C 6.047334 8.056300 2.302716 7.749961 7.359901 18 C 5.244124 7.367368 1.381576 6.857869 6.545403 19 C 8.212024 10.349563 6.489085 1.157180 9.059021 20 C 5.617445 7.852261 2.467263 5.384279 6.834028 21 C 6.519715 8.768097 3.729687 4.825831 7.691259 22 C 7.235712 9.480777 4.874564 3.504870 8.297546 23 C 7.158498 9.363062 5.087011 2.591483 8.126856 24 C 6.343708 8.507730 4.253805 3.506638 7.315392 25 C 5.520801 7.713383 2.875405 4.828103 6.627989 26 C 4.036646 4.379924 4.430531 11.347593 4.669411 27 C 4.412756 4.486476 5.193968 11.529016 4.795585 28 C 5.497093 5.065815 6.539954 12.845621 5.645953 29 C 6.187010 5.527420 7.208931 13.926430 6.320134 30 C 5.925666 5.437298 6.684402 13.786363 6.224644 31 C 4.917545 4.882550 5.358350 12.561313 5.447611 32 H 2.097935 2.150607 6.340518 9.595694 1.080922 33 H 3.229944 2.145013 6.156716 12.250621 3.146001 34 H 3.225605 5.004219 1.936112 8.158025 4.360069 35 H 5.091033 6.137945 3.317045 10.938853 6.149101 36 H 6.920505 8.950679 3.344906 7.700858 8.217670 37 H 6.888319 9.090983 4.065650 5.629525 8.084802 38 H 8.062938 10.287563 5.831206 3.485583 9.092200 39 H 6.602284 8.652902 4.894023 3.488956 7.453138 40 H 5.116468 7.203757 2.530364 5.641518 6.201672 41 H 4.204303 4.547553 4.946231 10.732408 4.596312 42 H 7.133390 6.252674 8.281700 14.929381 7.144991 43 H 6.718441 6.108082 7.438956 14.691260 6.991578 44 H 3.263191 3.959248 4.078581 10.952965 4.120609 45 H 2.518838 4.181065 2.755388 9.197126 3.744997 46 H 5.634520 6.954936 3.005737 9.655997 6.660080 47 H 6.637033 7.922934 3.472523 10.548043 7.742519 48 H 6.093256 6.951989 4.187403 11.338431 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551853 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459876 2.976364 2.526769 1.506824 2.481731 17 C 7.235601 4.807757 4.826267 3.916738 4.666105 18 C 6.679411 4.390981 4.277588 3.673324 4.351219 19 C 10.347829 8.952899 8.929077 8.921618 9.276531 20 C 7.381908 5.363302 5.288546 4.937797 5.488815 21 C 8.360746 6.397285 6.525905 6.143983 6.774997 22 C 9.232022 7.472161 7.590727 7.341207 7.891825 23 C 9.231159 7.661783 7.625734 7.539922 7.941519 24 C 8.353560 6.824145 6.600939 6.600314 6.883989 25 C 7.386211 5.631918 5.348984 5.240461 5.573536 26 C 3.311772 2.515201 1.525466 2.537185 2.999010 27 C 3.726364 3.582284 2.535855 3.621214 3.663817 28 C 4.387839 4.717551 3.805883 4.764232 4.654447 29 C 4.697802 5.074806 4.347838 5.118541 5.095034 30 C 4.370281 4.385466 3.844170 4.417124 4.637812 31 C 3.680518 3.103680 2.557370 3.122409 3.617487 32 H 3.130247 4.461069 5.222078 6.632731 7.633733 33 H 1.080404 2.863026 3.589623 4.877040 5.918834 34 H 4.372601 2.656763 1.930885 2.491876 3.088205 35 H 4.918772 2.740783 2.164120 1.091901 2.153851 36 H 8.159133 5.768812 5.885704 4.952569 5.662791 37 H 8.603363 6.548669 6.813815 6.306297 7.047974 38 H 10.065454 8.330734 8.550154 8.270632 8.869502 39 H 8.601403 7.280814 6.943079 7.076738 7.226851 40 H 6.842768 5.148891 4.636330 4.618216 4.802293 41 H 4.011856 3.827207 2.732013 3.865216 3.817214 42 H 5.528081 6.121650 5.430623 6.168660 6.058334 43 H 5.016721 5.061877 4.689568 5.088413 5.348844 44 H 2.727282 1.089852 2.184440 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735076 4.180678 46 H 6.067409 4.219745 2.781299 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833550 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027721 2.501161 3.716936 1.398888 22 C 5.973327 4.402725 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452833 2.418638 25 C 4.159881 3.753808 2.486928 3.718359 1.398056 26 C 3.869734 6.254631 5.764739 10.297672 6.772068 27 C 4.878536 7.245950 6.567124 10.543411 7.385568 28 C 6.128155 8.532919 7.915708 11.880050 8.763041 29 C 6.575907 8.988723 8.556740 12.921619 9.554521 30 C 5.869215 8.216305 7.963638 12.731315 9.095980 31 C 4.530117 6.858614 6.612032 11.486149 7.766588 32 H 6.769403 7.957527 7.055239 8.848924 7.132067 33 H 5.741950 7.651915 7.229657 11.266964 8.081212 34 H 2.453672 4.203967 3.189470 7.101991 3.792257 35 H 2.120112 4.265579 4.331559 9.799714 5.703169 36 H 3.490038 1.079229 2.204634 6.597069 2.932291 37 H 4.821026 2.742537 2.723923 4.582048 2.157935 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183447 5.870707 4.631869 2.673202 3.401298 40 H 3.782025 4.021520 2.685946 4.591380 2.147495 41 H 4.901565 7.150113 6.297528 9.789722 6.929755 42 H 7.639269 10.054109 9.632435 13.940126 10.624545 43 H 6.509128 8.770636 8.658557 13.618182 9.865809 44 H 3.392231 5.164238 5.014749 9.866605 6.127690 45 H 2.565422 3.951454 3.545407 8.112928 4.480134 46 H 2.769611 4.794693 4.199929 8.596354 5.102773 47 H 2.685557 4.465632 4.390920 9.442434 5.585130 48 H 3.436812 5.699331 5.407602 10.257438 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036418 9.076691 9.033579 7.932775 6.724813 27 C 8.709886 9.618358 9.377318 8.163359 7.079382 28 C 10.090020 11.000065 10.736938 9.502242 8.441007 29 C 10.843810 11.852837 11.716165 10.536984 9.395243 30 C 10.318890 11.426610 11.451798 10.367480 9.138358 31 C 8.964761 10.095018 10.179225 9.145851 7.886322 32 H 7.897632 8.335339 8.060470 7.304269 6.809221 33 H 9.087492 10.043678 10.099952 9.205098 8.157469 34 H 5.115486 6.004653 5.847294 4.733848 3.548304 35 H 6.797517 8.066118 8.394966 7.543240 6.170635 36 H 2.929024 4.246044 5.260270 5.270411 4.274570 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272991 9.067214 8.694537 7.427770 6.444686 42 H 11.920686 12.919062 12.754173 11.554655 10.434243 43 H 11.041218 12.201043 12.310002 11.272527 10.010939 44 H 7.082619 8.235395 8.546604 7.776877 6.547489 45 H 5.411799 6.506796 6.803242 6.090242 4.906984 46 H 6.456060 7.444789 7.324477 6.170539 4.939533 47 H 6.779972 7.937464 8.092219 7.129699 5.816587 48 H 7.837414 8.941985 8.944500 7.836995 6.554118 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640680 5.631282 6.456302 7.219590 7.227886 33 H 3.152504 3.658032 4.063075 4.065659 3.606340 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760882 4.035744 4.987519 5.043785 4.091862 36 H 7.308867 8.321407 9.603044 10.028560 9.212136 37 H 8.334663 9.148381 10.514009 11.153683 10.504683 38 H 10.052136 10.639414 12.022789 12.845464 12.372790 39 H 8.157744 8.204689 9.491491 10.619020 10.590715 40 H 5.910505 6.148695 7.488502 8.492615 8.328153 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966480 4.032638 45 H 3.460641 4.489142 5.708232 6.127470 5.420825 46 H 3.319623 3.649798 4.730397 5.436784 5.220564 47 H 4.009144 4.725442 5.636449 5.960559 5.409210 48 H 2.672755 3.194928 3.929413 4.240291 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990302 4.953296 0.000000 35 H 2.825549 7.126415 4.792956 3.492463 0.000000 36 H 7.857277 8.765743 8.580919 5.244065 5.209951 37 H 9.128986 8.358126 9.264663 5.643388 6.806764 38 H 11.025938 9.087181 10.880746 7.026876 8.932873 39 H 9.444480 7.352738 9.477894 5.017983 8.082220 40 H 7.134373 6.450881 7.574905 2.764702 5.631649 41 H 3.363251 5.289462 4.212913 3.180144 4.519883 42 H 3.383837 8.000951 4.830059 6.932881 6.050261 43 H 2.132238 8.015205 4.114575 6.555060 4.560115 44 H 2.794215 5.157315 2.689421 3.641581 2.568121 45 H 4.096460 4.594619 3.789562 2.556002 3.026346 46 H 4.243842 7.403133 6.244655 2.663205 3.059891 47 H 4.431886 8.588543 6.842331 3.894760 2.516296 48 H 3.073286 7.889853 5.746786 3.763179 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282035 4.950820 4.296449 0.000000 40 H 4.743478 4.291363 4.950474 2.471196 0.000000 41 H 8.226061 8.822804 10.110569 7.366414 5.468109 42 H 11.089904 12.235998 13.916832 11.595857 9.511447 43 H 9.717343 11.143010 13.115264 11.548779 9.243317 44 H 6.059930 7.092798 9.040083 8.291379 6.109488 45 H 4.859943 5.513427 7.323201 6.660603 4.598698 46 H 5.802606 6.887158 8.469319 6.397235 4.059827 47 H 5.352917 6.961930 8.866378 7.548873 5.158692 48 H 6.692599 8.111358 9.929706 8.104609 5.718538 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965376 4.506816 0.000000 45 H 4.571993 7.185128 6.065810 1.770809 0.000000 46 H 3.491020 6.391094 6.054246 4.763600 4.407404 47 H 4.894168 6.874337 5.987933 4.915776 4.826604 48 H 3.557155 5.135884 4.550695 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793421470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000017 -0.000025 0.000032 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2358 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3095 758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000108 -0.000000254 2 9 0.000000389 0.000000497 0.000000283 3 9 0.000000246 0.000000668 0.000000070 4 8 -0.000000033 -0.000000064 0.000000236 5 7 -0.000000015 0.000000283 0.000000033 6 7 0.000000348 0.000000102 0.000000664 7 7 0.000000074 0.000000231 0.000000713 8 7 -0.000000218 -0.000000172 -0.000000062 9 7 -0.000000641 -0.000001188 -0.000000771 10 6 0.000000465 -0.000000901 0.000000572 11 6 0.000000431 -0.000000118 0.000000705 12 6 0.000000077 -0.000000436 0.000000226 13 6 0.000000208 0.000000910 0.000000105 14 6 0.000000013 -0.000000023 0.000000125 15 6 0.000000084 0.000000638 -0.000000132 16 6 -0.000000226 0.000000305 -0.000000143 17 6 -0.000000341 -0.000000143 -0.000000265 18 6 0.000000020 -0.000000231 -0.000000577 19 6 -0.000000123 -0.000001296 -0.000000263 20 6 -0.000000250 -0.000000529 -0.000000009 21 6 -0.000000270 -0.000000588 -0.000000544 22 6 -0.000000032 -0.000001048 -0.000000508 23 6 -0.000000685 -0.000000736 -0.000000405 24 6 -0.000000476 -0.000000598 -0.000000569 25 6 -0.000000094 -0.000000717 -0.000000391 26 6 -0.000000033 0.000000411 0.000000199 27 6 0.000000327 0.000000427 -0.000000078 28 6 0.000000045 0.000000641 0.000000576 29 6 0.000000261 0.000000893 0.000000113 30 6 0.000000443 0.000000786 0.000000266 31 6 0.000000052 0.000000667 0.000000578 32 1 0.000000317 -0.000000303 0.000000553 33 1 0.000000396 0.000000261 0.000000617 34 1 0.000000028 -0.000000037 -0.000000174 35 1 -0.000000089 0.000000433 -0.000000076 36 1 -0.000000072 -0.000000362 -0.000000238 37 1 -0.000000275 -0.000000573 -0.000000308 38 1 -0.000000324 -0.000001016 -0.000000397 39 1 -0.000000335 -0.000000771 -0.000000470 40 1 -0.000000301 -0.000000310 -0.000000393 41 1 0.000000036 0.000000400 0.000000026 42 1 0.000000287 0.000000986 0.000000404 43 1 0.000000294 0.000000949 0.000000432 44 1 0.000000214 0.000000216 0.000000273 45 1 0.000000139 0.000000008 0.000000260 46 1 -0.000000184 0.000000337 -0.000000382 47 1 -0.000000180 0.000000432 -0.000000376 48 1 -0.000000000 0.000000572 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000088 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= -5.37D-11 DEPred=-4.70D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00256 0.00303 0.00360 0.00391 0.00788 Eigenvalues --- 0.00965 0.01022 0.01219 0.01562 0.01654 Eigenvalues --- 0.01818 0.01900 0.02019 0.02109 0.02125 Eigenvalues --- 0.02175 0.02192 0.02213 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02274 Eigenvalues --- 0.02288 0.02299 0.02325 0.02360 0.02438 Eigenvalues --- 0.02478 0.02499 0.02700 0.03274 0.04372 Eigenvalues --- 0.04660 0.04962 0.05096 0.05393 0.05519 Eigenvalues --- 0.05616 0.06026 0.06657 0.06882 0.07270 Eigenvalues --- 0.07468 0.08440 0.08678 0.09516 0.12678 Eigenvalues --- 0.14958 0.15560 0.15816 0.15936 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16027 0.16047 0.16288 0.17447 0.17967 Eigenvalues --- 0.19012 0.19282 0.21222 0.21968 0.22095 Eigenvalues --- 0.22747 0.23086 0.23293 0.23502 0.23834 Eigenvalues --- 0.24133 0.24615 0.24859 0.24980 0.25023 Eigenvalues --- 0.25091 0.25583 0.25893 0.26346 0.26717 Eigenvalues --- 0.28374 0.29541 0.30077 0.30361 0.31669 Eigenvalues --- 0.33105 0.33768 0.33980 0.34561 0.34694 Eigenvalues --- 0.34752 0.34955 0.35032 0.35472 0.35530 Eigenvalues --- 0.35545 0.35573 0.35597 0.35603 0.35754 Eigenvalues --- 0.35935 0.36009 0.36265 0.36302 0.37798 Eigenvalues --- 0.38768 0.40214 0.40718 0.42677 0.42799 Eigenvalues --- 0.43333 0.43503 0.45981 0.46104 0.46345 Eigenvalues --- 0.47042 0.47327 0.47843 0.47893 0.48174 Eigenvalues --- 0.48546 0.49179 0.50694 0.51026 0.52233 Eigenvalues --- 0.52744 0.53690 0.53936 0.55906 0.59932 Eigenvalues --- 0.64510 0.67022 1.29616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.00677804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55555096D-03 Quartic linear search produced a step of -0.21250. Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 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D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.558349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927243 6.670271 2 9 0 -1.999775 10.813998 2.821652 3 9 0 2.357979 9.390861 -0.063539 4 8 0 1.085907 8.421944 4.459195 5 7 0 1.126931 11.192002 5.092787 6 7 0 2.131416 10.913685 5.954336 7 7 0 2.718919 12.602293 4.576996 8 7 0 -0.490009 7.382040 6.489537 9 7 0 3.765253 4.253783 11.995103 10 6 0 3.058281 11.782555 5.605680 11 6 0 1.499068 12.197935 4.282332 12 6 0 -0.103083 10.428066 5.111497 13 6 0 -0.055683 9.191847 4.174608 14 6 0 -1.349060 8.335760 4.370750 15 6 0 -1.361838 7.112876 3.442858 16 6 0 -1.474886 7.878243 5.800913 17 6 0 -2.192354 7.232016 8.032914 18 6 0 -0.872895 7.015625 7.765424 19 6 0 2.983656 4.723247 11.282520 20 6 0 0.122259 6.433587 8.683381 21 6 0 -0.113984 6.374899 10.060926 22 6 0 0.817826 5.813027 10.915497 23 6 0 2.013640 5.304248 10.400061 24 6 0 2.264840 5.365373 9.027000 25 6 0 1.324003 5.926415 8.180241 26 6 0 0.064274 9.651571 2.725018 27 6 0 1.173749 9.302377 1.959469 28 6 0 1.274967 9.743784 0.651899 29 6 0 0.308092 10.531843 0.054441 30 6 0 -0.803971 10.887753 0.806878 31 6 0 -0.902302 10.445334 2.112535 32 1 0 4.010784 11.832234 6.114267 33 1 0 0.857147 12.599585 3.511690 34 1 0 0.928654 7.988710 5.319973 35 1 0 -2.207874 8.968124 4.136652 36 1 0 -2.742481 7.007090 8.933749 37 1 0 -1.027112 6.786577 10.475315 38 1 0 0.628429 5.773472 11.981763 39 1 0 3.192791 4.971493 8.629099 40 1 0 1.513706 5.969009 7.115014 41 1 0 1.952156 8.688722 2.391534 42 1 0 0.426746 10.856162 -0.972137 43 1 0 -1.595476 11.502521 0.395472 44 1 0 -0.928321 11.083138 4.832857 45 1 0 -0.246542 10.104533 6.141779 46 1 0 -0.475993 6.499787 3.616235 47 1 0 -2.249485 6.504261 3.627346 48 1 0 -1.371564 7.421357 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475614 3.882941 5.598865 2.841891 0.000000 6 N 5.959748 5.185595 6.211694 3.088254 1.352301 7 N 7.659743 5.342781 5.654922 4.489536 2.188467 8 N 2.551626 5.245103 7.422209 2.772579 4.368205 9 N 9.343159 12.665866 13.182595 9.019000 10.136152 10 C 7.239551 5.854301 6.192791 4.061821 2.083728 11 C 6.630884 4.036183 5.244424 3.802643 1.344331 12 C 4.115627 2.998296 5.823540 2.421512 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994127 5.875227 2.438096 3.848374 15 C 3.699376 3.806727 5.596523 2.956020 5.055245 16 C 1.735503 4.215467 7.167333 2.941679 4.272223 17 C 1.718857 6.326526 9.535129 4.993434 5.945038 18 C 2.540488 6.335486 8.796190 4.092162 5.346440 19 C 8.188876 11.555004 12.284589 7.989967 9.143577 20 C 3.985441 7.619114 9.500133 4.767172 6.045183 21 C 4.700882 8.698787 10.849489 6.083545 7.030416 22 C 6.073392 9.922647 11.649558 6.968655 7.933024 23 C 6.759394 10.192994 11.238589 6.773079 7.976155 24 C 6.291685 9.294127 9.942390 5.621152 7.121972 25 C 4.977410 7.978123 9.001744 4.486706 6.107177 26 C 5.270909 2.370839 3.620097 2.358619 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659312 28 C 7.588978 4.071502 1.345110 4.034664 4.673408 29 C 7.831945 3.614321 2.348999 4.945556 5.146964 30 C 6.918262 2.344078 3.605030 4.794922 4.710623 31 C 5.604870 1.357647 4.059144 3.681562 3.682011 32 H 8.023422 6.928560 6.845243 4.787927 3.125689 33 H 6.819205 3.438965 5.032958 4.289847 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217453 35 H 2.844802 2.275913 6.218305 3.354301 4.120770 36 H 2.454509 7.238915 10.613588 6.056401 6.873050 37 H 4.424728 8.703146 11.371393 6.582778 7.281433 38 H 6.770794 10.780631 12.695123 7.988286 8.778779 39 H 7.115424 9.737764 9.787220 5.807983 7.447685 40 H 4.918461 7.365557 7.997093 3.640505 5.614148 41 H 6.570814 4.507722 2.585551 2.257605 3.774146 42 H 8.863670 4.503623 2.588884 5.988262 6.114439 43 H 7.352684 2.554187 4.505509 5.761390 5.438078 44 H 4.186807 2.294645 6.135003 3.358377 2.074481 45 H 3.531379 3.821048 6.767483 2.727199 2.041911 46 H 4.197087 4.643887 5.470872 2.616257 5.173631 47 H 3.436903 4.391507 6.571440 3.936282 5.960085 48 H 4.593313 3.476448 4.882481 3.361012 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430669 6.419195 0.000000 9 N 9.138631 11.216984 7.629188 0.000000 10 C 1.317411 1.358429 5.721546 9.899845 0.000000 11 C 2.201082 1.318472 5.658713 11.301858 2.086848 12 C 2.437046 3.602312 3.365557 10.023463 3.474633 13 C 3.303871 4.414915 2.970343 10.007206 4.296103 14 C 4.611633 5.898669 2.477258 10.047362 5.729755 15 C 5.740775 6.933437 3.180375 10.373156 6.783889 16 C 4.716234 6.434487 1.300155 8.886155 5.985930 17 C 6.047326 8.056292 2.302716 7.749961 7.359893 18 C 5.244120 7.367365 1.381575 6.857869 6.545400 19 C 8.212026 10.349565 6.489084 1.157180 9.059023 20 C 5.617444 7.852259 2.467263 5.384278 6.834027 21 C 6.519699 8.768082 3.729685 4.825832 7.691243 22 C 7.235699 9.480764 4.874563 3.504870 8.297533 23 C 7.158500 9.363064 5.087010 2.591483 8.126858 24 C 6.343724 8.507746 4.253805 3.506637 7.315409 25 C 5.520818 7.713398 2.875407 4.828102 6.628005 26 C 4.036645 4.379923 4.430530 11.347591 4.669409 27 C 4.412755 4.486474 5.193967 11.529013 4.795581 28 C 5.497092 5.065813 6.539953 12.845619 5.645949 29 C 6.187009 5.527419 7.208930 13.926428 6.320132 30 C 5.925665 5.437297 6.684400 13.786361 6.224642 31 C 4.917544 4.882549 5.358348 12.561311 5.447608 32 H 2.097935 2.150607 6.340519 9.595698 1.080922 33 H 3.229944 2.145013 6.156718 12.250624 3.146001 34 H 3.225606 5.004219 1.936112 8.158023 4.360068 35 H 5.091033 6.137945 3.317045 10.938853 6.149101 36 H 6.920495 8.950669 3.344906 7.700856 8.217660 37 H 6.888292 9.090955 4.065647 5.629526 8.084774 38 H 8.062917 10.287542 5.831204 3.485584 9.092177 39 H 6.602312 8.652930 4.894024 3.488955 7.453168 40 H 5.116499 7.203786 2.530366 5.641518 6.201702 41 H 4.204302 4.547550 4.946231 10.732406 4.596308 42 H 7.133390 6.252673 8.281699 14.929379 7.144988 43 H 6.718439 6.108081 7.438954 14.691258 6.991576 44 H 3.263192 3.959249 4.078582 10.952967 4.120610 45 H 2.518839 4.181066 2.755391 9.197129 3.744998 46 H 5.634518 6.954934 3.005733 9.655990 6.660076 47 H 6.637033 7.922933 3.472519 10.548037 7.742517 48 H 6.093255 6.951988 4.187400 11.338425 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545369 1.563387 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481731 17 C 7.235594 4.807750 4.826264 3.916738 4.666108 18 C 6.679408 4.390978 4.277586 3.673323 4.351218 19 C 10.347831 8.952901 8.929075 8.921616 9.276526 20 C 7.381907 5.363300 5.288544 4.937796 5.488812 21 C 8.360732 6.397275 6.525898 6.143980 6.774996 22 C 9.232011 7.472153 7.590720 7.341205 7.891823 23 C 9.231160 7.661783 7.625732 7.539920 7.941514 24 C 8.353574 6.824154 6.600943 6.600313 6.883981 25 C 7.386224 5.631928 5.348988 5.240460 5.573529 26 C 3.311772 2.515201 1.525465 2.537184 2.999010 27 C 3.726363 3.582284 2.535855 3.621214 3.663818 28 C 4.387838 4.717550 3.805883 4.764232 4.654446 29 C 4.697802 5.074805 4.347838 5.118540 5.095034 30 C 4.370280 4.385465 3.844169 4.417123 4.637813 31 C 3.680517 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222076 6.632730 7.633730 33 H 1.080404 2.863026 3.589623 4.877042 5.918835 34 H 4.372602 2.656764 1.930886 2.491876 3.088203 35 H 4.918772 2.740784 2.164121 1.091901 2.153851 36 H 8.159123 5.768804 5.885701 4.952570 5.662795 37 H 8.603338 6.548650 6.813803 6.306293 7.047975 38 H 10.065435 8.330721 8.550145 8.270629 8.869502 39 H 8.601427 7.280830 6.943087 7.076739 7.226842 40 H 6.842794 5.148910 4.636341 4.618217 4.802282 41 H 4.011855 3.827208 2.732014 3.865217 3.817214 42 H 5.528081 6.121649 5.430623 6.168659 6.058334 43 H 5.016720 5.061875 4.689567 5.088411 5.348844 44 H 2.727282 1.089852 2.184439 2.817561 4.228832 45 H 3.299550 1.089373 2.176967 2.735077 4.180678 46 H 6.067409 4.219744 2.781300 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159881 3.753806 2.486928 3.718359 1.398057 26 C 3.869733 6.254628 5.764737 10.297670 6.772065 27 C 4.878536 7.245949 6.567123 10.543409 7.385566 28 C 6.128155 8.532917 7.915706 11.880047 8.763039 29 C 6.575906 8.988721 8.556739 12.921617 9.554519 30 C 5.869213 8.216302 7.963636 12.731313 9.095977 31 C 4.530115 6.858610 6.612029 11.486147 7.766586 32 H 6.769403 7.957520 7.055237 8.848927 7.132066 33 H 5.741950 7.651909 7.229655 11.266966 8.081211 34 H 2.453673 4.203965 3.189468 7.101989 3.792255 35 H 2.120112 4.265579 4.331559 9.799714 5.703169 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821024 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401298 40 H 3.782026 4.021518 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789719 6.929754 42 H 7.639268 10.054107 9.632433 13.940124 10.624543 43 H 6.509126 8.770632 8.658554 13.618180 9.865807 44 H 3.392229 5.164231 5.014747 9.866607 6.127690 45 H 2.565421 3.951446 3.545405 8.112930 4.480134 46 H 2.769611 4.794696 4.199928 8.596348 5.102770 47 H 2.685558 4.465638 4.390920 9.442429 5.585128 48 H 3.436812 5.699333 5.407601 10.257432 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036411 9.076685 9.033577 7.932777 6.724816 27 C 8.709879 9.618352 9.377315 8.163362 7.079386 28 C 10.090013 11.000058 10.736935 9.502245 8.441010 29 C 10.843803 11.852830 11.716163 10.536987 9.395247 30 C 10.318883 11.426603 11.451795 10.367483 9.138360 31 C 8.964754 10.095011 10.179222 9.145853 7.886325 32 H 7.897615 8.335325 8.060472 7.304288 6.809239 33 H 9.087480 10.043668 10.099954 9.205111 8.157482 34 H 5.115478 6.004646 5.847292 4.733851 3.548309 35 H 6.797515 8.066117 8.394966 7.543241 6.170637 36 H 2.929025 4.246045 5.260268 5.270407 4.274567 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067208 8.694535 7.427774 6.444691 42 H 11.920679 12.919056 12.754170 11.554657 10.434246 43 H 11.041210 12.201037 12.310000 11.272529 10.010941 44 H 7.082610 8.235388 8.546605 7.776886 6.547498 45 H 5.411789 6.506788 6.803244 6.090253 4.906996 46 H 6.456059 7.444786 7.324471 6.170530 4.939524 47 H 6.779974 7.937465 8.092214 7.129689 5.816577 48 H 7.837412 8.941982 8.944495 7.836988 6.554112 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640677 5.631278 6.456298 7.219587 7.227883 33 H 3.152505 3.658034 4.063075 4.065660 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760882 4.035744 4.987518 5.043783 4.091860 36 H 7.308864 8.321405 9.603043 10.028558 9.212133 37 H 8.334651 9.148370 10.513998 11.153672 10.504671 38 H 10.052126 10.639404 12.022779 12.845455 12.372781 39 H 8.157751 8.204697 9.491498 10.619027 10.590721 40 H 5.910514 6.148704 7.488511 8.492623 8.328161 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319623 3.649799 4.730398 5.436785 5.220565 47 H 4.009144 4.725442 5.636449 5.960559 5.409210 48 H 2.672756 3.194928 3.929413 4.240291 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990301 4.953299 0.000000 35 H 2.825547 7.126415 4.792957 3.492464 0.000000 36 H 7.857273 8.765733 8.580911 5.244062 5.209952 37 H 9.128974 8.358097 9.264641 5.643376 6.806761 38 H 11.025928 9.087157 10.880729 7.026867 8.932871 39 H 9.444486 7.352772 9.477916 5.017990 8.082222 40 H 7.134380 6.450914 7.574929 2.764716 5.631651 41 H 3.363251 5.289457 4.212914 3.180146 4.519884 42 H 3.383837 8.000948 4.830060 6.932881 6.050259 43 H 2.132238 8.015203 4.114575 6.555060 4.560112 44 H 2.794212 5.157317 2.689421 3.641582 2.568120 45 H 4.096458 4.594620 3.789562 2.556004 3.026347 46 H 4.243842 7.403129 6.244656 2.663203 3.059891 47 H 4.431886 8.588541 6.842333 3.894758 2.516296 48 H 3.073287 7.889850 5.746788 3.763177 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.709059 2.456946 0.000000 39 H 6.282031 4.950820 4.296449 0.000000 40 H 4.743473 4.291363 4.950474 2.471197 0.000000 41 H 8.226060 8.822794 10.110560 7.366422 5.468120 42 H 11.089902 12.235987 13.916822 11.595864 9.511455 43 H 9.717340 11.142997 13.115254 11.548785 9.243323 44 H 6.059923 7.092780 9.040071 8.291394 6.109505 45 H 4.859934 5.513407 7.323188 6.660621 4.598720 46 H 5.802610 6.887159 8.469318 6.397223 4.059814 47 H 5.352924 6.961937 8.866382 7.548859 5.158676 48 H 6.692603 8.111358 9.929705 8.104600 5.718529 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491022 6.391095 6.054247 4.763599 4.407405 47 H 4.894169 6.874336 5.987933 4.915776 4.826605 48 H 3.557154 5.135885 4.550696 4.420694 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796608778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000005 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2808 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000020 0.000000104 -0.000000157 2 9 0.000000244 0.000000590 0.000000299 3 9 0.000000152 0.000000695 0.000000178 4 8 -0.000000020 0.000000143 0.000000012 5 7 0.000000220 0.000000002 0.000000386 6 7 0.000000205 -0.000000219 0.000000396 7 7 0.000000290 -0.000000041 0.000000633 8 7 -0.000000027 -0.000000097 -0.000000089 9 7 -0.000000545 -0.000001242 -0.000000657 10 6 0.000000221 -0.000000304 0.000000613 11 6 0.000000429 0.000000118 0.000000616 12 6 0.000000145 0.000000021 0.000000331 13 6 0.000000186 0.000000321 0.000000114 14 6 -0.000000044 0.000000227 -0.000000011 15 6 0.000000012 0.000000509 -0.000000216 16 6 -0.000000191 0.000000215 -0.000000170 17 6 -0.000000278 -0.000000273 -0.000000241 18 6 -0.000000121 -0.000000221 -0.000000381 19 6 -0.000000190 -0.000001258 -0.000000352 20 6 -0.000000250 -0.000000521 -0.000000218 21 6 -0.000000263 -0.000000568 -0.000000381 22 6 -0.000000410 -0.000000914 -0.000000385 23 6 -0.000000457 -0.000000845 -0.000000503 24 6 -0.000000275 -0.000000650 -0.000000577 25 6 -0.000000303 -0.000000598 -0.000000429 26 6 0.000000099 0.000000454 0.000000163 27 6 0.000000132 0.000000467 0.000000101 28 6 0.000000226 0.000000641 0.000000208 29 6 0.000000234 0.000000850 0.000000312 30 6 0.000000299 0.000000816 0.000000331 31 6 0.000000213 0.000000641 0.000000302 32 1 0.000000260 -0.000000395 0.000000565 33 1 0.000000358 0.000000250 0.000000624 34 1 -0.000000074 -0.000000048 -0.000000097 35 1 0.000000020 0.000000353 -0.000000033 36 1 -0.000000157 -0.000000333 -0.000000299 37 1 -0.000000246 -0.000000706 -0.000000317 38 1 -0.000000359 -0.000001095 -0.000000401 39 1 -0.000000301 -0.000000686 -0.000000470 40 1 -0.000000228 -0.000000279 -0.000000370 41 1 0.000000065 0.000000338 0.000000059 42 1 0.000000314 0.000000987 0.000000363 43 1 0.000000342 0.000000947 0.000000430 44 1 0.000000230 0.000000215 0.000000366 45 1 0.000000118 -0.000000056 0.000000247 46 1 -0.000000134 0.000000334 -0.000000325 47 1 -0.000000141 0.000000495 -0.000000371 48 1 -0.000000021 0.000000617 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 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 0.000000327 RMS 0.000000070 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 63 DE= 1.27D-11 DEPred=-1.56D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00139 0.00269 0.00317 0.00387 0.00789 Eigenvalues --- 0.00976 0.01021 0.01243 0.01571 0.01656 Eigenvalues --- 0.01819 0.01901 0.02019 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02213 0.02221 0.02230 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02274 Eigenvalues --- 0.02290 0.02300 0.02324 0.02366 0.02437 Eigenvalues --- 0.02482 0.02500 0.02709 0.03272 0.04401 Eigenvalues --- 0.04688 0.04984 0.05099 0.05448 0.05527 Eigenvalues --- 0.05618 0.06027 0.06660 0.06885 0.07468 Eigenvalues --- 0.08082 0.08454 0.08726 0.09549 0.12713 Eigenvalues --- 0.15052 0.15718 0.15822 0.15958 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16028 0.16053 0.16306 0.17470 0.18073 Eigenvalues --- 0.19031 0.19377 0.21252 0.22002 0.22200 Eigenvalues --- 0.22734 0.23085 0.23382 0.23502 0.23843 Eigenvalues --- 0.24149 0.24608 0.24867 0.24986 0.25020 Eigenvalues --- 0.25099 0.25638 0.25941 0.26361 0.26926 Eigenvalues --- 0.28451 0.29536 0.30093 0.30377 0.32083 Eigenvalues --- 0.33129 0.33717 0.34092 0.34577 0.34701 Eigenvalues --- 0.34769 0.34962 0.35042 0.35476 0.35530 Eigenvalues --- 0.35554 0.35577 0.35598 0.35609 0.35773 Eigenvalues --- 0.35941 0.36044 0.36270 0.36290 0.37947 Eigenvalues --- 0.38862 0.40230 0.40967 0.42776 0.42871 Eigenvalues --- 0.43418 0.43661 0.46036 0.46149 0.46394 Eigenvalues --- 0.47044 0.47333 0.47878 0.47915 0.48321 Eigenvalues --- 0.48561 0.49310 0.50986 0.51255 0.52332 Eigenvalues --- 0.52774 0.53716 0.53974 0.55967 0.60067 Eigenvalues --- 0.64676 0.67155 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.87407311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57046 0.42954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 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2.07442 -0.00000 0.00000 -0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 A76 2.09841 -0.00000 -0.00000 0.00000 -0.00000 2.09841 A77 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 -0.00000 0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 -0.00000 0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 0.00000 0.00000 -3.11371 D5 1.25200 0.00000 -0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.207028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927237 6.670269 2 9 0 -1.999774 10.814003 2.821655 3 9 0 2.357972 9.390855 -0.063544 4 8 0 1.085907 8.421945 4.459194 5 7 0 1.126935 11.192002 5.092787 6 7 0 2.131420 10.913684 5.954336 7 7 0 2.718926 12.602289 4.576993 8 7 0 -0.490008 7.382044 6.489539 9 7 0 3.765252 4.253787 11.995107 10 6 0 3.058286 11.782551 5.605678 11 6 0 1.499074 12.197933 4.282330 12 6 0 -0.103080 10.428067 5.111497 13 6 0 -0.055682 9.191849 4.174608 14 6 0 -1.349059 8.335763 4.370751 15 6 0 -1.361838 7.112878 3.442860 16 6 0 -1.474885 7.878245 5.800914 17 6 0 -2.192356 7.232009 8.032911 18 6 0 -0.872896 7.015623 7.765424 19 6 0 2.983655 4.723251 11.282524 20 6 0 0.122258 6.433587 8.683382 21 6 0 -0.113990 6.374890 10.060926 22 6 0 0.817820 5.813019 10.915498 23 6 0 2.013639 5.304250 10.400063 24 6 0 2.264845 5.365385 9.027004 25 6 0 1.324008 5.926426 8.180244 26 6 0 0.064273 9.651572 2.725018 27 6 0 1.173746 9.302375 1.959466 28 6 0 1.274962 9.743781 0.651896 29 6 0 0.308087 10.531842 0.054440 30 6 0 -0.803974 10.887755 0.806878 31 6 0 -0.902303 10.445337 2.112536 32 1 0 4.010790 11.832228 6.114265 33 1 0 0.857153 12.599583 3.511688 34 1 0 0.928654 7.988712 5.319972 35 1 0 -2.207873 8.968127 4.136653 36 1 0 -2.742484 7.007078 8.933745 37 1 0 -1.027123 6.786558 10.475313 38 1 0 0.628418 5.773455 11.981762 39 1 0 3.192800 4.971514 8.629104 40 1 0 1.513716 5.969027 7.115019 41 1 0 1.952152 8.688719 2.391531 42 1 0 0.426740 10.856160 -0.972139 43 1 0 -1.595478 11.502525 0.395474 44 1 0 -0.928317 11.083142 4.832858 45 1 0 -0.246540 10.104535 6.141779 46 1 0 -0.475993 6.499788 3.616237 47 1 0 -2.249486 6.504264 3.627347 48 1 0 -1.371563 7.421359 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909028 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475621 3.882941 5.598868 2.841890 0.000000 6 N 5.959755 5.185595 6.211699 3.088253 1.352301 7 N 7.659751 5.342781 5.654925 4.489533 2.188467 8 N 2.551626 5.245104 7.422210 2.772580 4.368203 9 N 9.343159 12.665867 13.182601 9.019003 10.136151 10 C 7.239558 5.854301 6.192796 4.061820 2.083728 11 C 6.630891 4.036183 5.244426 3.802641 1.344332 12 C 4.115634 2.998295 5.823541 2.421512 1.448061 13 C 4.044340 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875225 2.438096 3.848374 15 C 3.699372 3.806730 5.596519 2.956018 5.055245 16 C 1.735503 4.215468 7.167332 2.941680 4.272224 17 C 1.718857 6.326529 9.535129 4.993437 5.945045 18 C 2.540488 6.335487 8.796190 4.092164 5.346442 19 C 8.188876 11.555005 12.284594 7.989970 9.143577 20 C 3.985441 7.619115 9.500135 4.767174 6.045185 21 C 4.700882 8.698791 10.849494 6.083551 7.030424 22 C 6.073392 9.922650 11.649563 6.968660 7.933031 23 C 6.759394 10.192995 11.238593 6.773082 7.976155 24 C 6.291685 9.294126 9.942391 5.621151 7.121964 25 C 4.977411 7.978121 9.001744 4.486705 6.107170 26 C 5.270911 2.370839 3.620097 2.358620 3.018030 27 C 6.426841 3.619339 2.345802 2.651700 3.659314 28 C 7.588978 4.071502 1.345110 4.034664 4.673411 29 C 7.831945 3.614321 2.348999 4.945557 5.146966 30 C 6.918262 2.344078 3.605030 4.794922 4.710625 31 C 5.604872 1.357647 4.059144 3.681562 3.682011 32 H 8.023428 6.928560 6.845248 4.787926 3.125689 33 H 6.819212 3.438964 5.032959 4.289844 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217451 35 H 2.844803 2.275915 6.218303 3.354301 4.120771 36 H 2.454509 7.238918 10.613587 6.056404 6.873059 37 H 4.424727 8.703151 11.371399 6.582786 7.281448 38 H 6.770794 10.780635 12.695130 7.988293 8.778790 39 H 7.115425 9.737761 9.787218 5.807979 7.447672 40 H 4.918462 7.365554 7.997089 3.640499 5.614133 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863669 4.503623 2.588884 5.988262 6.114441 43 H 7.352685 2.554187 4.505509 5.761390 5.438079 44 H 4.186815 2.294644 6.135004 3.358376 2.074481 45 H 3.531386 3.821047 6.767484 2.727199 2.041911 46 H 4.197082 4.643891 5.470869 2.616256 5.173630 47 H 3.436897 4.391509 6.571434 3.936282 5.960085 48 H 4.593310 3.476452 4.882474 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430666 6.419193 0.000000 9 N 9.138629 11.216982 7.629188 0.000000 10 C 1.317411 1.358429 5.721543 9.899843 0.000000 11 C 2.201082 1.318472 5.658711 11.301856 2.086848 12 C 2.437046 3.602312 3.365556 10.023463 3.474633 13 C 3.303871 4.414914 2.970343 10.007208 4.296103 14 C 4.611632 5.898668 2.477258 10.047363 5.729754 15 C 5.740774 6.933435 3.180376 10.373157 6.783887 16 C 4.716234 6.434487 1.300155 8.886156 5.985931 17 C 6.047334 8.056300 2.302716 7.749961 7.359900 18 C 5.244123 7.367368 1.381576 6.857869 6.545402 19 C 8.212025 10.349564 6.489085 1.157180 9.059021 20 C 5.617445 7.852261 2.467263 5.384279 6.834028 21 C 6.519709 8.768092 3.729686 4.825832 7.691253 22 C 7.235707 9.480772 4.874563 3.504870 8.297541 23 C 7.158499 9.363063 5.087011 2.591483 8.126856 24 C 6.343715 8.507736 4.253805 3.506638 7.315398 25 C 5.520808 7.713389 2.875406 4.828103 6.627995 26 C 4.036646 4.379923 4.430531 11.347594 4.669409 27 C 4.412758 4.486475 5.193968 11.529017 4.795584 28 C 5.497096 5.065816 6.539954 12.845623 5.645953 29 C 6.187012 5.527421 7.208930 13.926432 6.320135 30 C 5.925667 5.437298 6.684401 13.786363 6.224644 31 C 4.917545 4.882549 5.358349 12.561313 5.447609 32 H 2.097935 2.150607 6.340517 9.595695 1.080922 33 H 3.229944 2.145012 6.156716 12.250622 3.146001 34 H 3.225604 5.004216 1.936113 8.158025 4.360065 35 H 5.091034 6.137946 3.317045 10.938854 6.149102 36 H 6.920505 8.950680 3.344906 7.700856 8.217670 37 H 6.888308 9.090972 4.065648 5.629526 8.084791 38 H 8.062930 10.287555 5.831205 3.485584 9.092191 39 H 6.602295 8.652912 4.894024 3.488955 7.453149 40 H 5.116481 7.203768 2.530366 5.641518 6.201683 41 H 4.204305 4.547551 4.946232 10.732410 4.596311 42 H 7.133393 6.252676 8.281699 14.929383 7.144992 43 H 6.718441 6.108082 7.438955 14.691260 6.991578 44 H 3.263192 3.959249 4.078582 10.952967 4.120610 45 H 2.518839 4.181066 2.755389 9.197128 3.744998 46 H 5.634517 6.954932 3.005733 9.655990 6.660074 47 H 6.637032 7.922932 3.472521 10.548039 7.742516 48 H 6.093253 6.951986 4.187400 11.338426 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976363 2.526769 1.506824 2.481730 17 C 7.235601 4.807756 4.826267 3.916738 4.666104 18 C 6.679410 4.390981 4.277588 3.673323 4.351217 19 C 10.347830 8.952901 8.929077 8.921617 9.276527 20 C 7.381909 5.363302 5.288546 4.937796 5.488811 21 C 8.360741 6.397281 6.525902 6.143981 6.774994 22 C 9.232018 7.472158 7.590725 7.341206 7.891822 23 C 9.231160 7.661784 7.625734 7.539921 7.941515 24 C 8.353566 6.824150 6.600941 6.600314 6.883983 25 C 7.386217 5.631924 5.348987 5.240461 5.573531 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726364 3.582285 2.535855 3.621213 3.663815 28 C 4.387840 4.717552 3.805883 4.764230 4.654444 29 C 4.697804 5.074806 4.347838 5.118539 5.095032 30 C 4.370281 4.385466 3.844169 4.417123 4.637813 31 C 3.680517 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222075 6.632729 7.633728 33 H 1.080404 2.863026 3.589622 4.877041 5.918834 34 H 4.372599 2.656763 1.930885 2.491876 3.088202 35 H 4.918773 2.740785 2.164121 1.091901 2.153851 36 H 8.159133 5.768812 5.885704 4.952569 5.662791 37 H 8.603353 6.548661 6.813810 6.306294 7.047972 38 H 10.065447 8.330729 8.550150 8.270630 8.869500 39 H 8.601413 7.280822 6.943084 7.076739 7.226846 40 H 6.842779 5.148900 4.636336 4.618216 4.802286 41 H 4.011856 3.827209 2.732014 3.865215 3.817210 42 H 5.528083 6.121651 5.430623 6.168658 6.058332 43 H 5.016721 5.061876 4.689568 5.088412 5.348845 44 H 2.727282 1.089852 2.184439 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159882 3.753807 2.486928 3.718360 1.398057 26 C 3.869733 6.254630 5.764738 10.297672 6.772067 27 C 4.878536 7.245950 6.567124 10.543413 7.385568 28 C 6.128154 8.532918 7.915707 11.880051 8.763041 29 C 6.575905 8.988722 8.556740 12.921620 9.554521 30 C 5.869213 8.216303 7.963637 12.731315 9.095979 31 C 4.530115 6.858612 6.612030 11.486149 7.766588 32 H 6.769402 7.957527 7.055239 8.848925 7.132067 33 H 5.741950 7.651916 7.229658 11.266966 8.081213 34 H 2.453673 4.203967 3.189470 7.101992 3.792257 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821024 2.742539 2.723922 4.582048 2.157935 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401299 40 H 3.782026 4.021519 2.685946 4.591381 2.147494 41 H 4.901565 7.150113 6.297529 9.789724 6.929756 42 H 7.639267 10.054107 9.632434 13.940127 10.624545 43 H 6.509126 8.770634 8.658555 13.618181 9.865808 44 H 3.392231 5.164239 5.014750 9.866607 6.127691 45 H 2.565422 3.951454 3.545408 8.112930 4.480136 46 H 2.769610 4.794691 4.199925 8.596348 5.102768 47 H 2.685558 4.465632 4.390919 9.442431 5.585128 48 H 3.436812 5.699330 5.407600 10.257433 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036415 9.076689 9.033579 7.932777 6.724815 27 C 8.709884 9.618357 9.377319 8.163362 7.079385 28 C 10.090018 11.000064 10.736939 9.502245 8.441009 29 C 10.843808 11.852835 11.716166 10.536987 9.395246 30 C 10.318887 11.426607 11.451797 10.367482 9.138360 31 C 8.964758 10.095015 10.179224 9.145852 7.886324 32 H 7.897626 8.335333 8.060470 7.304276 6.809227 33 H 9.087488 10.043675 10.099953 9.205104 8.157475 34 H 5.115483 6.004651 5.847294 4.733850 3.548307 35 H 6.797516 8.066118 8.394966 7.543241 6.170637 36 H 2.929024 4.246044 5.260268 5.270408 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272990 9.067214 8.694538 7.427774 6.444690 42 H 11.920684 12.919061 12.754173 11.554657 10.434246 43 H 11.041214 12.201040 12.310002 11.272528 10.010940 44 H 7.082617 8.235393 8.546605 7.776882 6.547494 45 H 5.411796 6.506794 6.803244 6.090248 4.906991 46 H 6.456056 7.444784 7.324471 6.170532 4.939525 47 H 6.779972 7.937463 8.092215 7.129693 5.816582 48 H 7.837411 8.941982 8.944495 7.836989 6.554113 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631281 6.456302 7.219591 7.227885 33 H 3.152504 3.658033 4.063075 4.065660 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308866 8.321406 9.603043 10.028559 9.212135 37 H 8.334658 9.148377 10.514004 11.153678 10.504677 38 H 10.052133 10.639411 12.022786 12.845461 12.372786 39 H 8.157749 8.204695 9.491496 10.619025 10.590719 40 H 5.910510 6.148700 7.488507 8.492620 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319624 3.649798 4.730397 5.436786 5.220567 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194923 3.929408 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990298 4.953296 0.000000 35 H 2.825547 7.126416 4.792958 3.492464 0.000000 36 H 7.857275 8.765743 8.580921 5.244065 5.209952 37 H 9.128980 8.358115 9.264655 5.643383 6.806762 38 H 11.025934 9.087172 10.880740 7.026873 8.932872 39 H 9.444484 7.352750 9.477903 5.017987 8.082222 40 H 7.134377 6.450893 7.574916 2.764709 5.631650 41 H 3.363251 5.289460 4.212913 3.180146 4.519882 42 H 3.383837 8.000953 4.830061 6.932881 6.050258 43 H 2.132238 8.015205 4.114575 6.555060 4.560112 44 H 2.794212 5.157316 2.689422 3.641582 2.568123 45 H 4.096458 4.594620 3.789562 2.556003 3.026348 46 H 4.243844 7.403127 6.244654 2.663202 3.059891 47 H 4.431886 8.588540 6.842332 3.894758 2.516296 48 H 3.073288 7.889847 5.746787 3.763175 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282032 4.950820 4.296449 0.000000 40 H 4.743475 4.291363 4.950474 2.471197 0.000000 41 H 8.226061 8.822801 10.110567 7.366420 5.468116 42 H 11.089903 12.235993 13.916829 11.595862 9.511451 43 H 9.717341 11.143003 13.115259 11.548783 9.243320 44 H 6.059931 7.092791 9.040079 8.291386 6.109497 45 H 4.859943 5.513419 7.323197 6.660612 4.598709 46 H 5.802604 6.887155 8.469315 6.397227 4.059818 47 H 5.352917 6.961932 8.866378 7.548866 5.158684 48 H 6.692599 8.111356 9.929704 8.104602 5.718531 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491019 6.391095 6.054249 4.763600 4.407404 47 H 4.894164 6.874333 5.987933 4.915777 4.826605 48 H 3.557148 5.135882 4.550698 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794411541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000038 0.000000085 -0.000000175 2 9 0.000000256 0.000000562 0.000000301 3 9 0.000000155 0.000000718 0.000000183 4 8 -0.000000036 0.000000123 0.000000076 5 7 0.000000215 -0.000000009 0.000000325 6 7 0.000000187 -0.000000123 0.000000401 7 7 0.000000249 -0.000000009 0.000000688 8 7 -0.000000068 -0.000000190 -0.000000181 9 7 -0.000000509 -0.000001271 -0.000000645 10 6 0.000000291 -0.000000400 0.000000613 11 6 0.000000420 0.000000102 0.000000654 12 6 0.000000158 -0.000000048 0.000000283 13 6 0.000000171 0.000000395 0.000000039 14 6 -0.000000037 0.000000169 0.000000007 15 6 0.000000023 0.000000523 -0.000000193 16 6 -0.000000231 0.000000176 -0.000000167 17 6 -0.000000301 -0.000000151 -0.000000199 18 6 -0.000000093 -0.000000216 -0.000000433 19 6 -0.000000370 -0.000001143 -0.000000487 20 6 -0.000000230 -0.000000520 -0.000000164 21 6 -0.000000266 -0.000000578 -0.000000402 22 6 -0.000000188 -0.000000915 -0.000000447 23 6 -0.000000430 -0.000000872 -0.000000450 24 6 -0.000000348 -0.000000747 -0.000000425 25 6 -0.000000273 -0.000000602 -0.000000418 26 6 0.000000069 0.000000443 0.000000200 27 6 0.000000169 0.000000479 0.000000082 28 6 0.000000233 0.000000624 0.000000263 29 6 0.000000240 0.000000871 0.000000284 30 6 0.000000314 0.000000800 0.000000311 31 6 0.000000191 0.000000624 0.000000369 32 1 0.000000268 -0.000000375 0.000000563 33 1 0.000000345 0.000000250 0.000000616 34 1 -0.000000009 -0.000000064 -0.000000087 35 1 0.000000018 0.000000390 -0.000000019 36 1 -0.000000138 -0.000000301 -0.000000274 37 1 -0.000000237 -0.000000620 -0.000000314 38 1 -0.000000329 -0.000001019 -0.000000410 39 1 -0.000000363 -0.000000747 -0.000000483 40 1 -0.000000275 -0.000000336 -0.000000408 41 1 0.000000073 0.000000356 0.000000051 42 1 0.000000311 0.000000992 0.000000369 43 1 0.000000336 0.000000940 0.000000421 44 1 0.000000193 0.000000231 0.000000337 45 1 0.000000144 -0.000000043 0.000000265 46 1 -0.000000163 0.000000348 -0.000000348 47 1 -0.000000152 0.000000480 -0.000000364 48 1 -0.000000022 0.000000616 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000415 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 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 64 DE= -1.27D-11 DEPred=-9.21D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00234 0.00301 0.00360 0.00422 0.00785 Eigenvalues --- 0.00940 0.01013 0.01189 0.01590 0.01656 Eigenvalues --- 0.01818 0.01900 0.02023 0.02109 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02274 Eigenvalues --- 0.02289 0.02300 0.02326 0.02364 0.02437 Eigenvalues --- 0.02492 0.02502 0.02704 0.03279 0.04393 Eigenvalues --- 0.04660 0.04969 0.05104 0.05434 0.05522 Eigenvalues --- 0.05620 0.06035 0.06657 0.06882 0.07250 Eigenvalues --- 0.07520 0.08441 0.08649 0.09547 0.12685 Eigenvalues --- 0.15051 0.15458 0.15814 0.15932 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16028 0.16049 0.16294 0.17462 0.18004 Eigenvalues --- 0.19019 0.19307 0.21373 0.21912 0.22044 Eigenvalues --- 0.22795 0.23095 0.23254 0.23521 0.23838 Eigenvalues --- 0.24117 0.24607 0.24841 0.24978 0.25017 Eigenvalues --- 0.25086 0.25648 0.25935 0.26361 0.26590 Eigenvalues --- 0.28399 0.29559 0.30077 0.30352 0.31888 Eigenvalues --- 0.33101 0.33773 0.33991 0.34576 0.34700 Eigenvalues --- 0.34758 0.34963 0.35038 0.35474 0.35529 Eigenvalues --- 0.35554 0.35573 0.35597 0.35601 0.35759 Eigenvalues --- 0.35930 0.36043 0.36277 0.36288 0.37880 Eigenvalues --- 0.38675 0.40218 0.40938 0.42732 0.42879 Eigenvalues --- 0.43289 0.43547 0.45917 0.46107 0.46465 Eigenvalues --- 0.47040 0.47336 0.47829 0.47927 0.48306 Eigenvalues --- 0.48552 0.49180 0.50863 0.51123 0.52176 Eigenvalues --- 0.52733 0.53613 0.53932 0.55769 0.59974 Eigenvalues --- 0.64264 0.67075 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.04604812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33517683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 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0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.364098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927269 6.670277 2 9 0 -1.999785 10.813981 2.821644 3 9 0 2.357993 9.390880 -0.063530 4 8 0 1.085915 8.421961 4.459203 5 7 0 1.126912 11.192017 5.092789 6 7 0 2.131391 10.913715 5.954350 7 7 0 2.718893 12.602319 4.577005 8 7 0 -0.490005 7.382031 6.489532 9 7 0 3.765240 4.253738 11.995090 10 6 0 3.058251 11.782591 5.605698 11 6 0 1.499049 12.197949 4.282330 12 6 0 -0.103096 10.428072 5.111496 13 6 0 -0.055681 9.191852 4.174608 14 6 0 -1.349051 8.335751 4.370746 15 6 0 -1.361805 7.112861 3.442862 16 6 0 -1.474881 7.878243 5.800911 17 6 0 -2.192343 7.232041 8.032921 18 6 0 -0.872889 7.015630 7.765424 19 6 0 2.983645 4.723211 11.282510 20 6 0 0.122262 6.433584 8.683379 21 6 0 -0.113949 6.374961 10.060932 22 6 0 0.817857 5.813078 10.915501 23 6 0 2.013633 5.304224 10.400053 24 6 0 2.264802 5.365284 9.026983 25 6 0 1.323970 5.926338 8.180227 26 6 0 0.064277 9.651574 2.725019 27 6 0 1.173757 9.302389 1.959473 28 6 0 1.274975 9.743794 0.651902 29 6 0 0.308094 10.531843 0.054441 30 6 0 -0.803975 10.887744 0.806873 31 6 0 -0.902306 10.445327 2.112531 32 1 0 4.010750 11.832281 6.114294 33 1 0 0.857132 12.599586 3.511679 34 1 0 0.928659 7.988717 5.319975 35 1 0 -2.207870 8.968103 4.136637 36 1 0 -2.742466 7.007124 8.933761 37 1 0 -1.027047 6.786699 10.475326 38 1 0 0.628486 5.773572 11.981773 39 1 0 3.192725 4.971347 8.629074 40 1 0 1.513647 5.968884 7.114994 41 1 0 1.952168 8.688742 2.391543 42 1 0 0.426749 10.856161 -0.972138 43 1 0 -1.595484 11.502504 0.395464 44 1 0 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6.326515 9.535128 4.993430 5.945018 18 C 2.540487 6.335482 8.796188 4.092160 5.346437 19 C 8.188874 11.555012 12.284592 7.989972 9.143607 20 C 3.985440 7.619115 9.500133 4.767173 6.045192 21 C 4.700884 8.698769 10.849470 6.083523 7.030378 22 C 6.073393 9.922634 11.649542 6.968638 7.932999 23 C 6.759392 10.193000 11.238591 6.773083 7.976179 24 C 6.291681 9.294151 9.942412 5.621180 7.122043 25 C 4.977406 7.978146 9.001766 4.486739 6.107248 26 C 5.270901 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651701 3.659311 28 C 7.588975 4.071502 1.345109 4.034665 4.673409 29 C 7.831938 3.614321 2.348999 4.945557 5.146965 30 C 6.918251 2.344078 3.605030 4.794922 4.710625 31 C 5.604858 1.357647 4.059144 3.681562 3.682012 32 H 8.023390 6.928564 6.845258 4.787929 3.125689 33 H 6.819180 3.438969 5.032942 4.289836 2.133996 34 H 4.132131 4.774888 5.743796 0.976401 3.217460 35 H 2.844802 2.275911 6.218300 3.354302 4.120776 36 H 2.454511 7.238903 10.613587 6.056396 6.873025 37 H 4.424731 8.703108 11.371357 6.582738 7.281351 38 H 6.770797 10.780608 12.695096 7.988258 8.778729 39 H 7.115419 9.737802 9.787258 5.808030 7.447794 40 H 4.918453 7.365597 7.997136 3.640572 5.614267 41 H 6.570812 4.507722 2.585552 2.257606 3.774144 42 H 8.863664 4.503623 2.588884 5.988263 6.114440 43 H 7.352672 2.554187 4.505509 5.761391 5.438080 44 H 4.186778 2.294646 6.135003 3.358376 2.074482 45 H 3.531348 3.821048 6.767483 2.727197 2.041910 46 H 4.197103 4.643896 5.470880 2.616254 5.173628 47 H 3.436937 4.391510 6.571435 3.936280 5.960085 48 H 4.593333 3.476460 4.882472 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419205 0.000000 9 N 9.138670 11.217024 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899888 0.000000 11 C 2.201082 1.318472 5.658722 11.301892 2.086848 12 C 2.437045 3.602312 3.365568 10.023486 3.474633 13 C 3.303874 4.414915 2.970347 10.007214 4.296105 14 C 4.611635 5.898670 2.477255 10.047358 5.729757 15 C 5.740774 6.933436 3.180360 10.373128 6.783888 16 C 4.716231 6.434483 1.300156 8.886155 5.985927 17 C 6.047302 8.056270 2.302716 7.749958 7.359868 18 C 5.244116 7.367361 1.381575 6.857868 6.545394 19 C 8.212062 10.349600 6.489083 1.157180 9.059061 20 C 5.617453 7.852267 2.467263 5.384277 6.834035 21 C 6.519652 8.768035 3.729679 4.825832 7.691192 22 C 7.235668 9.480732 4.874558 3.504871 8.297497 23 C 7.158529 9.363091 5.087009 2.591484 8.126888 24 C 6.343813 8.507831 4.253809 3.506637 7.315503 25 C 5.520905 7.713478 2.875412 4.828102 6.628094 26 C 4.036650 4.379925 4.430532 11.347598 4.669414 27 C 4.412763 4.486475 5.193969 11.529018 4.795589 28 C 5.497101 5.065816 6.539954 12.845623 5.645959 29 C 6.187016 5.527423 7.208930 13.926433 6.320142 30 C 5.925670 5.437303 6.684401 13.786368 6.224650 31 C 4.917548 4.882553 5.358350 12.561318 5.447614 32 H 2.097935 2.150607 6.340530 9.595746 1.080922 33 H 3.229944 2.145013 6.156725 12.250654 3.146001 34 H 3.225618 5.004225 1.936114 8.158028 4.360078 35 H 5.091039 6.137951 3.317047 10.938856 6.149107 36 H 6.920464 8.950641 3.344906 7.700851 8.217628 37 H 6.888195 9.090858 4.065636 5.629528 8.084670 38 H 8.062855 10.287477 5.831198 3.485584 9.092107 39 H 6.602448 8.653064 4.894031 3.488954 7.453317 40 H 5.116645 7.203920 2.530377 5.641519 6.201851 41 H 4.204310 4.547549 4.946232 10.732409 4.596315 42 H 7.133397 6.252678 8.281699 14.929384 7.144999 43 H 6.718444 6.108087 7.438955 14.691266 6.991584 44 H 3.263190 3.959251 4.078592 10.952991 4.120609 45 H 2.518834 4.181065 2.755404 9.197154 3.744995 46 H 5.634517 6.954932 3.005711 9.655950 6.660075 47 H 6.637033 7.922933 3.472505 10.548006 7.742517 48 H 6.093252 6.951985 4.187385 11.338394 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545372 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976359 2.526768 1.506824 2.481731 17 C 7.235575 4.807733 4.826257 3.916739 4.666116 18 C 6.679405 4.390976 4.277584 3.673321 4.351211 19 C 10.347861 8.952922 8.929082 8.921613 9.276500 20 C 7.381915 5.363308 5.288546 4.937793 5.488797 21 C 8.360693 6.397245 6.525877 6.143972 6.774990 22 C 9.231985 7.472135 7.590706 7.341198 7.891812 23 C 9.231185 7.661801 7.625738 7.539917 7.941490 24 C 8.353647 6.824207 6.600970 6.600314 6.883947 25 C 7.386295 5.631983 5.349018 5.240463 5.573495 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726358 3.582284 2.535855 3.621213 3.663816 28 C 4.387834 4.717551 3.805883 4.764231 4.654447 29 C 4.697801 5.074805 4.347837 5.118539 5.095037 30 C 4.370281 4.385465 3.844169 4.417122 4.637818 31 C 3.680518 3.103679 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222079 6.632732 7.633729 33 H 1.080404 2.863027 3.589618 4.877041 5.918832 34 H 4.372606 2.656771 1.930886 2.491872 3.088188 35 H 4.918778 2.740791 2.164122 1.091901 2.153851 36 H 8.159100 5.768784 5.885693 4.952571 5.662807 37 H 8.603254 6.548585 6.813763 6.306278 7.047979 38 H 10.065382 8.330684 8.550119 8.270619 8.869496 39 H 8.601540 7.280909 6.943131 7.076744 7.226799 40 H 6.842911 5.149001 4.636397 4.618224 4.802235 41 H 4.011848 3.827208 2.732014 3.865216 3.817210 42 H 5.528079 6.121650 5.430623 6.168658 6.058336 43 H 5.016723 5.061876 4.689567 5.088411 5.348851 44 H 2.727286 1.089852 2.184440 2.817565 4.228837 45 H 3.299551 1.089373 2.176967 2.735079 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172050 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418935 23 C 6.320397 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933466 3.763015 2.452833 2.418638 25 C 4.159885 3.753800 2.486927 3.718359 1.398057 26 C 3.869731 6.254622 5.764734 10.297676 6.772066 27 C 4.878536 7.245946 6.567122 10.543414 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575904 8.988717 8.556736 12.921622 9.554519 30 C 5.869210 8.216295 7.963632 12.731319 9.095977 31 C 4.530111 6.858602 6.612026 11.486154 7.766587 32 H 6.769399 7.957493 7.055231 8.848970 7.132073 33 H 5.741946 7.651893 7.229652 11.266993 8.081219 34 H 2.453672 4.203961 3.189466 7.101994 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821015 2.742551 2.723921 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401659 39 H 6.183453 5.870698 4.631868 2.673201 3.401298 40 H 3.782031 4.021506 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297527 9.789722 6.929754 42 H 7.639266 10.054102 9.632430 13.940128 10.624543 43 H 6.509122 8.770624 8.658550 13.618187 9.865807 44 H 3.392225 5.164213 5.014745 9.866628 6.127697 45 H 2.565418 3.951425 3.545403 8.112954 4.480143 46 H 2.769610 4.794700 4.199914 8.596310 5.102746 47 H 2.685562 4.465655 4.390917 9.442400 5.585115 48 H 3.436812 5.699341 5.407594 10.257403 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036391 9.076670 9.033582 7.932802 6.724843 27 C 8.709860 9.618336 9.377319 8.163386 7.079411 28 C 10.089995 11.000043 10.736938 9.502268 8.441033 29 C 10.843784 11.852815 11.716167 10.537009 9.395269 30 C 10.318864 11.426589 11.451800 10.367505 9.138383 31 C 8.964735 10.094998 10.179227 9.145877 7.886349 32 H 7.897559 8.335284 8.060505 7.304392 6.809334 33 H 9.087446 10.043645 10.099975 9.205175 8.157543 34 H 5.115459 6.004631 5.847296 4.733877 3.548341 35 H 6.797512 8.066115 8.394968 7.543248 6.170644 36 H 2.929035 4.246050 5.260263 5.270396 4.274554 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272965 9.067192 8.694537 7.427798 6.444716 42 H 11.920660 12.919041 12.754173 11.554678 10.434268 43 H 11.041192 12.201023 12.310005 11.272551 10.010963 44 H 7.082583 8.235371 8.546623 7.776936 6.547548 45 H 5.411757 6.506770 6.803264 6.090310 4.907056 46 H 6.456046 7.444766 7.324436 6.170483 4.939477 47 H 6.779981 7.937463 8.092189 7.129643 5.816532 48 H 7.837404 8.941968 8.944468 7.836953 6.554079 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640685 5.631289 6.456312 7.219600 7.227893 33 H 3.152496 3.658019 4.063061 4.065649 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043777 4.091854 36 H 7.308858 8.321402 9.603040 10.028553 9.212126 37 H 8.334613 9.148333 10.513961 11.153634 10.504633 38 H 10.052101 10.639378 12.022753 12.845429 12.372756 39 H 8.157793 8.204738 9.491538 10.619065 10.590760 40 H 5.910563 6.148753 7.488555 8.492665 8.328201 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319630 3.649806 4.730407 5.436797 5.220577 47 H 4.009144 4.725439 5.636447 5.960558 5.409211 48 H 2.672754 3.194919 3.929407 4.240292 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990312 4.953298 0.000000 35 H 2.825543 7.126421 4.792961 3.492463 0.000000 36 H 7.857265 8.765698 8.580892 5.244057 5.209955 37 H 9.128936 8.357984 9.264565 5.643340 6.806751 38 H 11.025904 9.087078 10.880682 7.026843 8.932867 39 H 9.444526 7.352938 9.478014 5.018033 8.082233 40 H 7.134424 6.451073 7.575031 2.764784 5.631662 41 H 3.363251 5.289468 4.212898 3.180145 4.519880 42 H 3.383837 8.000962 4.830050 6.932880 6.050253 43 H 2.132238 8.015213 4.114574 6.555060 4.560108 44 H 2.794213 5.157315 2.689427 3.641588 2.568129 45 H 4.096458 4.594616 3.789564 2.556011 3.026356 46 H 4.243852 7.403128 6.244652 2.663183 3.059891 47 H 4.431887 8.588542 6.842330 3.894746 2.516294 48 H 3.073294 7.889847 5.746783 3.763158 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950475 2.471199 0.000000 41 H 8.226059 8.822757 10.110532 7.366465 5.468173 42 H 11.089898 12.235951 13.916796 11.595902 9.511494 43 H 9.717331 11.142961 13.115231 11.548823 9.243361 44 H 6.059900 7.092718 9.040036 8.291468 6.109586 45 H 4.859910 5.513337 7.323150 6.660703 4.598816 46 H 5.802616 6.887156 8.469304 6.397165 4.059749 47 H 5.352946 6.961963 8.866391 7.548797 5.158605 48 H 6.692615 8.111358 9.929696 8.104557 5.718485 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770810 0.000000 46 H 3.491024 6.391107 6.054259 4.763603 4.407401 47 H 4.894164 6.874335 5.987935 4.915780 4.826606 48 H 3.557141 5.135886 4.550706 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794472449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000014 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2835 2410. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000101 -0.000000056 2 9 0.000000321 0.000000610 0.000000246 3 9 0.000000360 0.000000631 0.000000033 4 8 0.000000202 -0.000000121 -0.000000001 5 7 0.000000087 0.000000348 0.000000380 6 7 0.000000386 -0.000000221 0.000000574 7 7 0.000000457 0.000000030 0.000000723 8 7 -0.000000368 0.000000113 -0.000000397 9 7 -0.000000562 -0.000001239 -0.000000667 10 6 0.000000195 -0.000000360 0.000000449 11 6 0.000000173 -0.000000244 0.000000675 12 6 0.000000217 -0.000000194 0.000000159 13 6 -0.000000305 0.000000462 0.000000039 14 6 0.000000151 0.000000406 0.000000001 15 6 -0.000000178 0.000000510 -0.000000184 16 6 0.000000418 -0.000000189 -0.000000089 17 6 -0.000000235 -0.000000166 -0.000000353 18 6 -0.000000128 -0.000000330 -0.000000065 19 6 -0.000000324 -0.000001168 -0.000000481 20 6 -0.000000219 -0.000000452 -0.000000383 21 6 -0.000000262 -0.000000742 -0.000000382 22 6 -0.000000293 -0.000000879 -0.000000517 23 6 -0.000000365 -0.000000906 -0.000000445 24 6 -0.000000395 -0.000000675 -0.000000397 25 6 -0.000000225 -0.000000449 -0.000000356 26 6 0.000000153 0.000000442 0.000000203 27 6 0.000000280 0.000000413 0.000000076 28 6 -0.000000158 0.000000740 0.000000510 29 6 0.000000378 0.000000863 0.000000166 30 6 0.000000346 0.000000788 0.000000341 31 6 0.000000084 0.000000641 0.000000362 32 1 0.000000266 -0.000000371 0.000000571 33 1 0.000000383 0.000000347 0.000000635 34 1 -0.000000044 0.000000003 -0.000000049 35 1 0.000000052 0.000000463 0.000000031 36 1 -0.000000204 -0.000000272 -0.000000297 37 1 -0.000000245 -0.000000711 -0.000000247 38 1 -0.000000375 -0.000001052 -0.000000406 39 1 -0.000000330 -0.000000705 -0.000000510 40 1 -0.000000203 -0.000000357 -0.000000373 41 1 0.000000051 0.000000366 0.000000027 42 1 0.000000282 0.000000987 0.000000394 43 1 0.000000315 0.000000949 0.000000429 44 1 0.000000186 0.000000243 0.000000298 45 1 0.000000108 -0.000000038 0.000000272 46 1 -0.000000103 0.000000344 -0.000000324 47 1 -0.000000128 0.000000467 -0.000000371 48 1 -0.000000018 0.000000574 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001239 RMS 0.000000427 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 0.000000061 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= -5.00D-12 DEPred=-4.36D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00312 0.00326 0.00386 0.00792 Eigenvalues --- 0.00977 0.00995 0.01211 0.01580 0.01654 Eigenvalues --- 0.01818 0.01900 0.02016 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02213 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02328 0.02371 0.02437 Eigenvalues --- 0.02474 0.02502 0.02710 0.03279 0.04364 Eigenvalues --- 0.04672 0.04998 0.05109 0.05431 0.05510 Eigenvalues --- 0.05614 0.06042 0.06659 0.06868 0.07440 Eigenvalues --- 0.07568 0.08443 0.08690 0.09535 0.12669 Eigenvalues --- 0.14967 0.15451 0.15793 0.15935 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16030 0.16049 0.16249 0.17456 0.17977 Eigenvalues --- 0.19012 0.19285 0.21239 0.21928 0.22013 Eigenvalues --- 0.22636 0.23062 0.23344 0.23514 0.23846 Eigenvalues --- 0.24136 0.24598 0.24840 0.24964 0.25014 Eigenvalues --- 0.25066 0.25640 0.25907 0.26339 0.26619 Eigenvalues --- 0.28485 0.29557 0.30019 0.30360 0.31824 Eigenvalues --- 0.33103 0.33745 0.34007 0.34571 0.34692 Eigenvalues --- 0.34747 0.34969 0.35042 0.35475 0.35530 Eigenvalues --- 0.35555 0.35571 0.35592 0.35601 0.35765 Eigenvalues --- 0.35922 0.36057 0.36257 0.36300 0.38015 Eigenvalues --- 0.38824 0.40189 0.40952 0.42762 0.42890 Eigenvalues --- 0.43329 0.43551 0.45847 0.46108 0.46439 Eigenvalues --- 0.47042 0.47332 0.47858 0.47936 0.48301 Eigenvalues --- 0.48523 0.49003 0.50765 0.51041 0.52185 Eigenvalues --- 0.52732 0.53663 0.53966 0.55834 0.59995 Eigenvalues --- 0.64225 0.66950 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.56565971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62020 0.37980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 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0.00000 -0.00033 D98 -3.13463 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.807063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670275 2 9 0 -1.999781 10.813989 2.821647 3 9 0 2.357987 9.390872 -0.063534 4 8 0 1.085912 8.421955 4.459200 5 7 0 1.126919 11.192012 5.092788 6 7 0 2.131403 10.913702 5.954342 7 7 0 2.718903 12.602309 4.576999 8 7 0 -0.490006 7.382035 6.489535 9 7 0 3.765244 4.253755 11.995095 10 6 0 3.058264 11.782575 5.605687 11 6 0 1.499055 12.197945 4.282331 12 6 0 -0.103091 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349054 8.335755 4.370749 15 6 0 -1.361817 7.112867 3.442862 16 6 0 -1.474882 7.878244 5.800912 17 6 0 -2.192347 7.232032 8.032919 18 6 0 -0.872891 7.015629 7.765425 19 6 0 2.983649 4.723224 11.282514 20 6 0 0.122260 6.433585 8.683380 21 6 0 -0.113965 6.374932 10.060930 22 6 0 0.817842 5.813053 10.915499 23 6 0 2.013635 5.304233 10.400057 24 6 0 2.264819 5.365323 9.026991 25 6 0 1.323984 5.926372 8.180233 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173754 9.302384 1.959471 28 6 0 1.274971 9.743790 0.651901 29 6 0 0.308093 10.531842 0.054441 30 6 0 -0.803973 10.887747 0.806875 31 6 0 -0.902304 10.445330 2.112533 32 1 0 4.010766 11.832260 6.114277 33 1 0 0.857135 12.599589 3.511686 34 1 0 0.928657 7.988716 5.319975 35 1 0 -2.207872 8.968111 4.136643 36 1 0 -2.742472 7.007112 8.933757 37 1 0 -1.027077 6.786642 10.475322 38 1 0 0.628459 5.773523 11.981768 39 1 0 3.192754 4.971412 8.629085 40 1 0 1.513674 5.968941 7.115003 41 1 0 1.952163 8.688734 2.391539 42 1 0 0.426747 10.856160 -0.972138 43 1 0 -1.595481 11.502511 0.395467 44 1 0 -0.928331 11.083138 4.832853 45 1 0 -0.246551 10.104538 6.141778 46 1 0 -0.475971 6.499783 3.616249 47 1 0 -2.249463 6.504248 3.627345 48 1 0 -1.371536 7.421344 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797093 0.000000 5 N 5.475596 3.882942 5.598866 2.841889 0.000000 6 N 5.959730 5.185595 6.211697 3.088253 1.352301 7 N 7.659725 5.342783 5.654922 4.489532 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368211 9 N 9.343158 12.665873 13.182598 9.019004 10.136174 10 C 7.239532 5.854302 6.192794 4.061819 2.083728 11 C 6.630867 4.036185 5.244422 3.802640 1.344331 12 C 4.115610 2.998295 5.823540 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699388 3.806732 5.596522 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941680 4.272221 17 C 1.718857 6.326520 9.535129 4.993432 5.945026 18 C 2.540487 6.335484 8.796189 4.092161 5.346439 19 C 8.188875 11.555010 12.284592 7.989970 9.143597 20 C 3.985441 7.619115 9.500133 4.767173 6.045190 21 C 4.700883 8.698778 10.849480 6.083534 7.030398 22 C 6.073393 9.922641 11.649550 6.968647 7.933013 23 C 6.759393 10.192998 11.238591 6.773082 7.976172 24 C 6.291683 9.294141 9.942402 5.621168 7.122013 25 C 4.977408 7.978136 9.001756 4.486725 6.107218 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034665 4.673409 29 C 7.831941 3.614321 2.348999 4.945557 5.146965 30 C 6.918255 2.344078 3.605030 4.794922 4.710624 31 C 5.604863 1.357647 4.059144 3.681562 3.682011 32 H 8.023403 6.928561 6.845247 4.787926 3.125689 33 H 6.819189 3.438967 5.032954 4.289843 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238908 10.613587 6.056399 6.873036 37 H 4.424730 8.703127 11.371374 6.582757 7.281391 38 H 6.770796 10.780620 12.695109 7.988272 8.778755 39 H 7.115422 9.737785 9.787241 5.808009 7.447747 40 H 4.918457 7.365579 7.997116 3.640542 5.614214 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114440 43 H 7.352677 2.554187 4.505509 5.761391 5.438079 44 H 4.186789 2.294645 6.135003 3.358376 2.074482 45 H 3.531360 3.821048 6.767484 2.727199 2.041910 46 H 4.197096 4.643895 5.470878 2.616254 5.173629 47 H 3.436924 4.391509 6.571436 3.936281 5.960085 48 H 4.593325 3.476458 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430676 6.419202 0.000000 9 N 9.138656 11.217011 7.629187 0.000000 10 C 1.317411 1.358429 5.721552 9.899873 0.000000 11 C 2.201082 1.318472 5.658719 11.301881 2.086848 12 C 2.437045 3.602312 3.365564 10.023478 3.474633 13 C 3.303871 4.414914 2.970346 10.007212 4.296103 14 C 4.611633 5.898669 2.477256 10.047360 5.729755 15 C 5.740772 6.933435 3.180365 10.373137 6.783886 16 C 4.716232 6.434484 1.300155 8.886155 5.985928 17 C 6.047313 8.056279 2.302716 7.749960 7.359879 18 C 5.244119 7.367364 1.381575 6.857869 6.545398 19 C 8.212050 10.349589 6.489084 1.157180 9.059049 20 C 5.617451 7.852266 2.467263 5.384278 6.834034 21 C 6.519677 8.768060 3.729682 4.825832 7.691218 22 C 7.235686 9.480750 4.874560 3.504871 8.297518 23 C 7.158519 9.363083 5.087010 2.591484 8.126878 24 C 6.343775 8.507796 4.253807 3.506637 7.315463 25 C 5.520868 7.713445 2.875409 4.828102 6.628056 26 C 4.036646 4.379923 4.430532 11.347596 4.669410 27 C 4.412758 4.486473 5.193969 11.529017 4.795583 28 C 5.497095 5.065814 6.539954 12.845622 5.645952 29 C 6.187011 5.527420 7.208931 13.926432 6.320135 30 C 5.925667 5.437299 6.684401 13.786366 6.224644 31 C 4.917545 4.882550 5.358350 12.561316 5.447610 32 H 2.097936 2.150607 6.340526 9.595730 1.080922 33 H 3.229944 2.145012 6.156723 12.250644 3.146001 34 H 3.225611 5.004222 1.936114 8.158026 4.360072 35 H 5.091037 6.137949 3.317047 10.938855 6.149104 36 H 6.920478 8.950653 3.344906 7.700854 8.217642 37 H 6.888242 9.090906 4.065641 5.629527 8.084721 38 H 8.062888 10.287511 5.831201 3.485584 9.092144 39 H 6.602388 8.653007 4.894027 3.488954 7.453252 40 H 5.116580 7.203861 2.530371 5.641518 6.201785 41 H 4.204304 4.547549 4.946233 10.732408 4.596309 42 H 7.133392 6.252675 8.281699 14.929383 7.144992 43 H 6.718441 6.108083 7.438955 14.691263 6.991579 44 H 3.263192 3.959250 4.078589 10.952983 4.120610 45 H 2.518838 4.181066 2.755400 9.197146 3.744997 46 H 5.634515 6.954932 3.005718 9.655963 6.660073 47 H 6.637031 7.922932 3.472510 10.548017 7.742515 48 H 6.093250 6.951984 4.187390 11.338404 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807740 4.826260 3.916738 4.666112 18 C 6.679407 4.390978 4.277585 3.673321 4.351212 19 C 10.347851 8.952915 8.929080 8.921614 9.276508 20 C 7.381914 5.363306 5.288546 4.937794 5.488801 21 C 8.360713 6.397260 6.525888 6.143975 6.774991 22 C 9.232000 7.472145 7.590714 7.341201 7.891815 23 C 9.231177 7.661795 7.625736 7.539918 7.941498 24 C 8.353617 6.824185 6.600959 6.600313 6.883959 25 C 7.386265 5.631960 5.349006 5.240461 5.573507 26 C 3.311771 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582284 2.535855 3.621213 3.663817 28 C 4.387837 4.717551 3.805883 4.764231 4.654447 29 C 4.697802 5.074805 4.347838 5.118540 5.095036 30 C 4.370281 4.385465 3.844169 4.417123 4.637817 31 C 3.680518 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633726 33 H 1.080404 2.863027 3.589622 4.877042 5.918835 34 H 4.372605 2.656768 1.930886 2.491874 3.088193 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768792 5.885696 4.952570 5.662801 37 H 8.603295 6.548616 6.813782 6.306285 7.047976 38 H 10.065410 8.330703 8.550132 8.270624 8.869496 39 H 8.601492 7.280875 6.943112 7.076740 7.226815 40 H 6.842860 5.148961 4.636372 4.618219 4.802253 41 H 4.011853 3.827208 2.732014 3.865216 3.817211 42 H 5.528081 6.121650 5.430623 6.168659 6.058336 43 H 5.016722 5.061875 4.689567 5.088411 5.348849 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067408 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878536 7.245948 6.567123 10.543412 7.385567 28 C 6.128154 8.532916 7.915706 11.880050 8.763040 29 C 6.575905 8.988719 8.556738 12.921620 9.554520 30 C 5.869211 8.216298 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769400 7.957506 7.055235 8.848956 7.132073 33 H 5.741948 7.651899 7.229654 11.266985 8.081217 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591381 2.147494 41 H 4.901567 7.150112 6.297528 9.789722 6.929755 42 H 7.639267 10.054104 9.632432 13.940127 10.624544 43 H 6.509124 8.770628 8.658552 13.618185 9.865807 44 H 3.392227 5.164221 5.014747 9.866622 6.127695 45 H 2.565419 3.951434 3.545405 8.112946 4.480141 46 H 2.769609 4.794696 4.199917 8.596322 5.102753 47 H 2.685560 4.465648 4.390918 9.442411 5.585119 48 H 3.436812 5.699338 5.407596 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076678 9.033581 7.932792 6.724831 27 C 8.709870 9.618344 9.377318 8.163376 7.079400 28 C 10.090004 11.000051 10.736938 9.502258 8.441023 29 C 10.843794 11.852823 11.716166 10.536999 9.395259 30 C 10.318874 11.426597 11.451799 10.367496 9.138373 31 C 8.964744 10.095005 10.179226 9.145867 7.886338 32 H 7.897589 8.335308 8.060495 7.304348 6.809294 33 H 9.087464 10.043659 10.099969 9.205149 8.157518 34 H 5.115468 6.004639 5.847295 4.733866 3.548327 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694537 7.427788 6.444705 42 H 11.920670 12.919049 12.754173 11.554669 10.434258 43 H 11.041201 12.201031 12.310003 11.272542 10.010953 44 H 7.082598 8.235382 8.546618 7.776915 6.547527 45 H 5.411774 6.506781 6.803258 6.090287 4.907031 46 H 6.456048 7.444771 7.324447 6.170499 4.939493 47 H 6.779977 7.937462 8.092198 7.129661 5.816550 48 H 7.837406 8.941972 8.944477 7.836965 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631280 6.456302 7.219590 7.227886 33 H 3.152502 3.658030 4.063071 4.065657 3.606340 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308860 8.321404 9.603041 10.028556 9.212129 37 H 8.334632 9.148351 10.513979 11.153653 10.504652 38 H 10.052114 10.639391 12.022766 12.845442 12.372769 39 H 8.157775 8.204720 9.491520 10.619048 10.590743 40 H 5.910541 6.148731 7.488535 8.492646 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319629 3.649804 4.730405 5.436795 5.220575 47 H 4.009144 4.725440 5.636447 5.960558 5.409211 48 H 2.672754 3.194921 3.929408 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990305 4.953300 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857268 8.765714 8.580899 5.244059 5.209954 37 H 9.128955 8.358040 9.264601 5.643357 6.806756 38 H 11.025916 9.087120 10.880706 7.026855 8.932870 39 H 9.444509 7.352866 9.477973 5.018014 8.082227 40 H 7.134404 6.451002 7.574987 2.764753 5.631656 41 H 3.363251 5.289459 4.212909 3.180145 4.519881 42 H 3.383837 8.000952 4.830058 6.932881 6.050255 43 H 2.132238 8.015206 4.114575 6.555060 4.560110 44 H 2.794212 5.157317 2.689423 3.641586 2.568126 45 H 4.096458 4.594619 3.789563 2.556009 3.026353 46 H 4.243850 7.403125 6.244657 2.663190 3.059891 47 H 4.431887 8.588539 6.842332 3.894751 2.516294 48 H 3.073292 7.889844 5.746787 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822775 10.110546 7.366446 5.468149 42 H 11.089900 12.235969 13.916809 11.595885 9.511476 43 H 9.717335 11.142979 13.115243 11.548806 9.243344 44 H 6.059910 7.092749 9.040055 8.291437 6.109551 45 H 4.859920 5.513371 7.323170 6.660668 4.598774 46 H 5.802612 6.887154 8.469306 6.397186 4.059774 47 H 5.352937 6.961951 8.866385 7.548822 5.158635 48 H 6.692610 8.111357 9.929698 8.104571 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391104 6.054256 4.763601 4.407402 47 H 4.894165 6.874335 5.987934 4.915778 4.826605 48 H 3.557144 5.135886 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795335536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000008 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2864 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000072 0.000000110 -0.000000181 2 9 0.000000218 0.000000605 0.000000315 3 9 0.000000159 0.000000698 0.000000187 4 8 0.000000010 0.000000094 -0.000000009 5 7 0.000000239 -0.000000037 0.000000460 6 7 0.000000185 -0.000000214 0.000000436 7 7 0.000000345 -0.000000041 0.000000672 8 7 -0.000000102 -0.000000163 -0.000000089 9 7 -0.000000523 -0.000001272 -0.000000640 10 6 0.000000241 -0.000000246 0.000000565 11 6 0.000000333 0.000000105 0.000000516 12 6 0.000000134 0.000000115 0.000000291 13 6 0.000000101 0.000000202 0.000000104 14 6 0.000000004 0.000000306 -0.000000078 15 6 -0.000000082 0.000000419 -0.000000281 16 6 -0.000000132 0.000000144 -0.000000176 17 6 -0.000000014 -0.000000213 -0.000000272 18 6 -0.000000171 -0.000000274 -0.000000166 19 6 -0.000000142 -0.000001278 -0.000000287 20 6 -0.000000233 -0.000000467 -0.000000402 21 6 -0.000000253 -0.000000637 -0.000000435 22 6 -0.000000495 -0.000000771 -0.000000314 23 6 -0.000000449 -0.000000853 -0.000000556 24 6 -0.000000331 -0.000000724 -0.000000698 25 6 -0.000000362 -0.000000484 -0.000000347 26 6 0.000000141 0.000000450 0.000000156 27 6 0.000000097 0.000000484 0.000000183 28 6 0.000000249 0.000000660 0.000000159 29 6 0.000000242 0.000000844 0.000000322 30 6 0.000000253 0.000000816 0.000000367 31 6 0.000000262 0.000000606 0.000000242 32 1 0.000000251 -0.000000395 0.000000597 33 1 0.000000379 0.000000246 0.000000645 34 1 -0.000000048 -0.000000011 -0.000000085 35 1 0.000000067 0.000000411 0.000000032 36 1 -0.000000200 -0.000000280 -0.000000298 37 1 -0.000000202 -0.000000627 -0.000000278 38 1 -0.000000308 -0.000001000 -0.000000387 39 1 -0.000000341 -0.000000791 -0.000000490 40 1 -0.000000249 -0.000000410 -0.000000350 41 1 0.000000079 0.000000345 0.000000061 42 1 0.000000316 0.000000989 0.000000354 43 1 0.000000340 0.000000935 0.000000422 44 1 0.000000232 0.000000195 0.000000387 45 1 0.000000117 -0.000000062 0.000000223 46 1 -0.000000129 0.000000356 -0.000000326 47 1 -0.000000125 0.000000504 -0.000000360 48 1 -0.000000032 0.000000615 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000073 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 66 DE= 3.41D-11 DEPred=-1.81D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00301 0.00372 0.00585 0.00788 Eigenvalues --- 0.00929 0.01012 0.01194 0.01588 0.01654 Eigenvalues --- 0.01819 0.01900 0.02023 0.02110 0.02125 Eigenvalues --- 0.02175 0.02193 0.02214 0.02221 0.02229 Eigenvalues --- 0.02236 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02328 0.02365 0.02442 Eigenvalues --- 0.02489 0.02502 0.02700 0.03281 0.04406 Eigenvalues --- 0.04650 0.04919 0.05106 0.05422 0.05504 Eigenvalues --- 0.05616 0.06035 0.06605 0.06668 0.06915 Eigenvalues --- 0.07621 0.08447 0.08634 0.09540 0.12695 Eigenvalues --- 0.14887 0.15469 0.15784 0.15929 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16029 0.16051 0.16231 0.17449 0.17865 Eigenvalues --- 0.19036 0.19290 0.21369 0.21966 0.22061 Eigenvalues --- 0.22854 0.23107 0.23289 0.23545 0.23839 Eigenvalues --- 0.24151 0.24625 0.24856 0.24967 0.25022 Eigenvalues --- 0.25068 0.25671 0.25976 0.26379 0.26823 Eigenvalues --- 0.28483 0.29565 0.30160 0.30345 0.31579 Eigenvalues --- 0.33108 0.33787 0.34032 0.34558 0.34688 Eigenvalues --- 0.34747 0.34968 0.35036 0.35469 0.35530 Eigenvalues --- 0.35557 0.35570 0.35593 0.35600 0.35755 Eigenvalues --- 0.35916 0.36046 0.36274 0.36311 0.37934 Eigenvalues --- 0.38877 0.40157 0.40991 0.42680 0.42918 Eigenvalues --- 0.43358 0.43591 0.45854 0.46099 0.46525 Eigenvalues --- 0.47040 0.47337 0.47837 0.47925 0.48290 Eigenvalues --- 0.48514 0.49027 0.50647 0.50844 0.52105 Eigenvalues --- 0.52708 0.53647 0.53941 0.55772 0.59969 Eigenvalues --- 0.64224 0.66998 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.23807325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39601510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00001 0.00001 3.11370 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00001 0.00001 1.25202 D6 -0.85721 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95497 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11611 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 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0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.684570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976129 7.927281 6.670282 2 9 0 -1.999790 10.813973 2.821636 3 9 0 2.358001 9.390886 -0.063525 4 8 0 1.085917 8.421969 4.459206 5 7 0 1.126903 11.192024 5.092791 6 7 0 2.131377 10.913728 5.954360 7 7 0 2.718883 12.602328 4.577012 8 7 0 -0.490003 7.382027 6.489530 9 7 0 3.765236 4.253718 11.995083 10 6 0 3.058237 11.782606 5.605712 11 6 0 1.499042 12.197954 4.282331 12 6 0 -0.103103 10.428076 5.111494 13 6 0 -0.055682 9.191854 4.174608 14 6 0 -1.349048 8.335749 4.370745 15 6 0 -1.361795 7.112857 3.442863 16 6 0 -1.474878 7.878243 5.800911 17 6 0 -2.192337 7.232053 8.032926 18 6 0 -0.872885 7.015634 7.765424 19 6 0 2.983643 4.723195 11.282504 20 6 0 0.122264 6.433583 8.683378 21 6 0 -0.113934 6.374985 10.060935 22 6 0 0.817871 5.813097 10.915502 23 6 0 2.013632 5.304213 10.400049 24 6 0 2.264788 5.365248 9.026975 25 6 0 1.323957 5.926308 8.180221 26 6 0 0.064277 9.651575 2.725018 27 6 0 1.173761 9.302393 1.959476 28 6 0 1.274980 9.743797 0.651904 29 6 0 0.308097 10.531840 0.054439 30 6 0 -0.803975 10.887737 0.806868 31 6 0 -0.902307 10.445322 2.112527 32 1 0 4.010731 11.832301 6.114314 33 1 0 0.857129 12.599586 3.511675 34 1 0 0.928660 7.988723 5.319977 35 1 0 -2.207870 8.968096 4.136633 36 1 0 -2.742459 7.007142 8.933768 37 1 0 -1.027020 6.786747 10.475332 38 1 0 0.628511 5.773611 11.981777 39 1 0 3.192699 4.971288 8.629062 40 1 0 1.513624 5.968835 7.114985 41 1 0 1.952174 8.688750 2.391549 42 1 0 0.426752 10.856156 -0.972140 43 1 0 -1.595487 11.502493 0.395456 44 1 0 -0.928346 11.083139 4.832846 45 1 0 -0.246566 10.104545 6.141775 46 1 0 -0.475945 6.499781 3.616257 47 1 0 -2.249438 6.504233 3.627342 48 1 0 -1.371510 7.421331 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909002 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475572 3.882947 5.598866 2.841886 0.000000 6 N 5.959701 5.185600 6.211710 3.088257 1.352301 7 N 7.659700 5.342793 5.654925 4.489528 2.188467 8 N 2.551626 5.245108 7.422208 2.772583 4.368219 9 N 9.343157 12.665883 13.182596 9.019008 10.136198 10 C 7.239503 5.854311 6.192810 4.061822 2.083728 11 C 6.630845 4.036194 5.244417 3.802633 1.344332 12 C 4.115589 2.998297 5.823540 2.421510 1.448062 13 C 4.044322 2.870777 4.881317 1.406046 2.498448 14 C 2.846420 2.994128 5.875226 2.438096 3.848375 15 C 3.699404 3.806733 5.596522 2.956015 5.055243 16 C 1.735502 4.215462 7.167333 2.941680 4.272217 17 C 1.718857 6.326513 9.535127 4.993428 5.945007 18 C 2.540487 6.335483 8.796187 4.092159 5.346434 19 C 8.188873 11.555019 12.284589 7.989974 9.143619 20 C 3.985440 7.619117 9.500131 4.767173 6.045194 21 C 4.700884 8.698765 10.849461 6.083514 7.030362 22 C 6.073393 9.922633 11.649533 6.968631 7.932989 23 C 6.759391 10.193005 11.238588 6.773084 7.976189 24 C 6.291680 9.294163 9.942417 5.621191 7.122071 25 C 4.977404 7.978157 9.001772 4.486751 6.107276 26 C 5.270898 2.370839 3.620097 2.358620 3.018031 27 C 6.426835 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345109 4.034665 4.673411 29 C 7.831937 3.614321 2.348999 4.945557 5.146968 30 C 6.918249 2.344078 3.605030 4.794922 4.710629 31 C 5.604855 1.357648 4.059144 3.681562 3.682015 32 H 8.023372 6.928570 6.845270 4.787931 3.125689 33 H 6.819172 3.438976 5.032934 4.289830 2.133996 34 H 4.132127 4.774889 5.743795 0.976401 3.217460 35 H 2.844801 2.275912 6.218300 3.354302 4.120777 36 H 2.454512 7.238900 10.613586 6.056393 6.873012 37 H 4.424732 8.703097 11.371342 6.582722 7.281318 38 H 6.770798 10.780603 12.695082 7.988247 8.778708 39 H 7.115417 9.737819 9.787270 5.808049 7.447838 40 H 4.918450 7.365614 7.997150 3.640599 5.614314 41 H 6.570811 4.507722 2.585552 2.257605 3.774144 42 H 8.863663 4.503623 2.588884 5.988262 6.114443 43 H 7.352670 2.554187 4.505509 5.761390 5.438084 44 H 4.186767 2.294648 6.135002 3.358376 2.074482 45 H 3.531333 3.821048 6.767483 2.727198 2.041910 46 H 4.197111 4.643897 5.470881 2.616254 5.173628 47 H 3.436950 4.391509 6.571435 3.936281 5.960085 48 H 4.593340 3.476459 4.882471 3.361000 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430683 6.419207 0.000000 9 N 9.138685 11.217037 7.629186 0.000000 10 C 1.317411 1.358429 5.721558 9.899902 0.000000 11 C 2.201082 1.318472 5.658726 11.301905 2.086848 12 C 2.437044 3.602312 3.365574 10.023500 3.474633 13 C 3.303875 4.414915 2.970349 10.007219 4.296107 14 C 4.611634 5.898670 2.477255 10.047358 5.729758 15 C 5.740774 6.933436 3.180355 10.373119 6.783889 16 C 4.716226 6.434481 1.300156 8.886155 5.985923 17 C 6.047286 8.056257 2.302716 7.749958 7.359852 18 C 5.244110 7.367356 1.381575 6.857868 6.545388 19 C 8.212075 10.349611 6.489083 1.157180 9.059073 20 C 5.617453 7.852267 2.467263 5.384277 6.834034 21 C 6.519629 8.768014 3.729677 4.825832 7.691166 22 C 7.235652 9.480715 4.874557 3.504871 8.297478 23 C 7.158538 9.363099 5.087009 2.591484 8.126896 24 C 6.343846 8.507861 4.253810 3.506637 7.315537 25 C 5.520937 7.713507 2.875414 4.828102 6.628126 26 C 4.036655 4.379927 4.430533 11.347601 4.669420 27 C 4.412768 4.486476 5.193968 11.529019 4.795596 28 C 5.497107 5.065820 6.539954 12.845623 5.645968 29 C 6.187023 5.527430 7.208930 13.926435 6.320151 30 C 5.925676 5.437310 6.684402 13.786372 6.224658 31 C 4.917553 4.882559 5.358352 12.561323 5.447621 32 H 2.097935 2.150607 6.340531 9.595761 1.080922 33 H 3.229944 2.145013 6.156729 12.250666 3.146001 34 H 3.225619 5.004223 1.936114 8.158031 4.360078 35 H 5.091039 6.137953 3.317048 10.938857 6.149108 36 H 6.920445 8.950625 3.344906 7.700850 8.217608 37 H 6.888152 9.090817 4.065632 5.629528 8.084623 38 H 8.062826 10.287448 5.831196 3.485584 9.092073 39 H 6.602502 8.653115 4.894033 3.488954 7.453374 40 H 5.116701 7.203970 2.530380 5.641520 6.201908 41 H 4.204314 4.547547 4.946231 10.732408 4.596320 42 H 7.133404 6.252685 8.281699 14.929385 7.145009 43 H 6.718450 6.108096 7.438957 14.691271 6.991593 44 H 3.263189 3.959252 4.078599 10.953006 4.120609 45 H 2.518832 4.181064 2.755412 9.197170 3.744993 46 H 5.634517 6.954931 3.005704 9.655938 6.660076 47 H 6.637033 7.922933 3.472500 10.547995 7.742518 48 H 6.093253 6.951985 4.187381 11.338385 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799590 2.545372 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976358 2.526767 1.506824 2.481732 17 C 7.235565 4.807725 4.826254 3.916739 4.666121 18 C 6.679403 4.390976 4.277583 3.673320 4.351210 19 C 10.347873 8.952934 8.929086 8.921612 9.276491 20 C 7.381917 5.363313 5.288547 4.937793 5.488793 21 C 8.360677 6.397236 6.525870 6.143969 6.774990 22 C 9.231974 7.472130 7.590701 7.341195 7.891810 23 C 9.231193 7.661811 7.625741 7.539916 7.941482 24 C 8.353674 6.824231 6.600982 6.600315 6.883935 25 C 7.386321 5.632007 5.349031 5.240464 5.573484 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726357 3.582284 2.535855 3.621213 3.663816 28 C 4.387834 4.717551 3.805883 4.764231 4.654447 29 C 4.697804 5.074806 4.347837 5.118539 5.095036 30 C 4.370287 4.385466 3.844169 4.417122 4.637817 31 C 3.680523 3.103680 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222081 6.632733 7.633731 33 H 1.080404 2.863027 3.589616 4.877041 5.918831 34 H 4.372604 2.656772 1.930886 2.491871 3.088185 35 H 4.918781 2.740791 2.164122 1.091901 2.153851 36 H 8.159088 5.768775 5.885689 4.952571 5.662813 37 H 8.603221 6.548562 6.813748 6.306274 7.047982 38 H 10.065360 8.330672 8.550110 8.270616 8.869495 39 H 8.601584 7.280944 6.943149 7.076746 7.226784 40 H 6.842957 5.149040 4.636419 4.618227 4.802218 41 H 4.011844 3.827207 2.732014 3.865216 3.817210 42 H 5.528083 6.121650 5.430623 6.168658 6.058336 43 H 5.016730 5.061877 4.689568 5.088411 5.348851 44 H 2.727287 1.089852 2.184440 2.817566 4.228838 45 H 3.299552 1.089373 2.176967 2.735078 4.180677 46 H 6.067405 4.219745 2.781302 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172050 1.091955 48 H 5.883347 4.245270 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606428 5.700696 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541456 4.933463 3.763014 2.452834 2.418638 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869731 6.254620 5.764734 10.297679 6.772067 27 C 4.878536 7.245945 6.567120 10.543414 7.385566 28 C 6.128154 8.532914 7.915704 11.880051 8.763038 29 C 6.575904 8.988715 8.556735 12.921622 9.554519 30 C 5.869210 8.216294 7.963632 12.731322 9.095978 31 C 4.530111 6.858600 6.612026 11.486158 7.766588 32 H 6.769395 7.957475 7.055222 8.848982 7.132070 33 H 5.741946 7.651886 7.229652 11.267004 8.081222 34 H 2.453670 4.203958 3.189464 7.101996 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821012 2.742556 2.723921 4.582051 2.157933 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183454 5.870695 4.631868 2.673201 3.401298 40 H 3.782033 4.021502 2.685942 4.591382 2.147494 41 H 4.901566 7.150110 6.297525 9.789721 6.929752 42 H 7.639266 10.054102 9.632430 13.940129 10.624542 43 H 6.509122 8.770623 8.658551 13.618191 9.865808 44 H 3.392227 5.164208 5.014747 9.866642 6.127703 45 H 2.565416 3.951415 3.545403 8.112969 4.480150 46 H 2.769610 4.794704 4.199912 8.596299 5.102740 47 H 2.685563 4.465664 4.390917 9.442390 5.585111 48 H 3.436812 5.699346 5.407593 10.257394 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036384 9.076665 9.033584 7.932812 6.724853 27 C 8.709851 9.618329 9.377318 8.163394 7.079419 28 C 10.089986 11.000036 10.736938 9.502274 8.441041 29 C 10.843777 11.852809 11.716167 10.537016 9.395277 30 C 10.318858 11.426585 11.451802 10.367514 9.138392 31 C 8.964729 10.094994 10.179230 9.145887 7.886359 32 H 7.897530 8.335261 8.060512 7.304429 6.809367 33 H 9.087433 10.043637 10.099984 9.205199 8.157567 34 H 5.115450 6.004625 5.847298 4.733888 3.548353 35 H 6.797510 8.066114 8.394969 7.543251 6.170647 36 H 2.929040 4.246053 5.260262 5.270392 4.274550 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272955 9.067183 8.694535 7.427805 6.444724 42 H 11.920653 12.919034 12.754173 11.554685 10.434275 43 H 11.041187 12.201020 12.310008 11.272561 10.010972 44 H 7.082576 8.235370 8.546635 7.776959 6.547572 45 H 5.411748 6.506767 6.803277 6.090337 4.907083 46 H 6.456044 7.444762 7.324426 6.170467 4.939462 47 H 6.779985 7.937464 8.092180 7.129626 5.816516 48 H 7.837403 8.941965 8.944461 7.836942 6.554069 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640691 5.631298 6.456323 7.219611 7.227903 33 H 3.152494 3.658013 4.063056 4.065647 3.606338 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043777 4.091854 36 H 7.308855 8.321400 9.603039 10.028552 9.212124 37 H 8.334599 9.148318 10.513947 11.153621 10.504621 38 H 10.052092 10.639366 12.022741 12.845419 12.372748 39 H 8.157809 8.204753 9.491551 10.619079 10.590775 40 H 5.910582 6.148771 7.488571 8.492680 8.328217 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980724 4.912103 4.966477 4.032636 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009143 4.725439 5.636446 5.960557 5.409209 48 H 2.672753 3.194918 3.929406 4.240291 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486599 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990313 4.953295 0.000000 35 H 2.825543 7.126422 4.792965 3.492462 0.000000 36 H 7.857262 8.765675 8.580883 5.244053 5.209955 37 H 9.128923 8.357932 9.264537 5.643325 6.806747 38 H 11.025896 9.087038 10.880664 7.026833 8.932865 39 H 9.444542 7.353002 9.478053 5.018051 8.082237 40 H 7.134441 6.451133 7.575070 2.764812 5.631666 41 H 3.363251 5.289476 4.212890 3.180143 4.519880 42 H 3.383837 8.000975 4.830048 6.932880 6.050253 43 H 2.132238 8.015223 4.114579 6.555059 4.560108 44 H 2.794213 5.157314 2.689429 3.641590 2.568131 45 H 4.096458 4.594614 3.789565 2.556014 3.026355 46 H 4.243853 7.403130 6.244650 2.663180 3.059891 47 H 4.431886 8.588542 6.842330 3.894744 2.516293 48 H 3.073293 7.889850 5.746781 3.763155 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316835 0.000000 38 H 4.709076 2.456950 0.000000 39 H 6.282010 4.950821 4.296450 0.000000 40 H 4.743447 4.291361 4.950475 2.471200 0.000000 41 H 8.226057 8.822741 10.110519 7.366479 5.468191 42 H 11.089897 12.235937 13.916786 11.595914 9.511508 43 H 9.717330 11.142949 13.115224 11.548837 9.243376 44 H 6.059894 7.092698 9.040028 8.291502 6.109622 45 H 4.859898 5.513312 7.323139 6.660741 4.598858 46 H 5.802622 6.887158 8.469302 6.397145 4.059727 47 H 5.352956 6.961974 8.866396 7.548774 5.158579 48 H 6.692621 8.111359 9.929694 8.104542 5.718471 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965373 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770809 0.000000 46 H 3.491026 6.391107 6.054259 4.763604 4.407401 47 H 4.894164 6.874334 5.987933 4.915781 4.826605 48 H 3.557140 5.135885 4.550705 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792626550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3272 3011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 0.000000128 -0.000000050 2 9 0.000000366 0.000000580 0.000000256 3 9 0.000000402 0.000000613 -0.000000002 4 8 0.000000256 -0.000000116 0.000000061 5 7 0.000000142 0.000000353 0.000000239 6 7 0.000000236 0.000000004 0.000000822 7 7 0.000000302 0.000000278 0.000000984 8 7 -0.000000436 0.000000199 -0.000000479 9 7 -0.000000601 -0.000001192 -0.000000746 10 6 0.000000427 -0.000000683 0.000000106 11 6 0.000000149 -0.000000427 0.000000643 12 6 0.000000240 -0.000000247 0.000000123 13 6 -0.000000366 0.000000509 0.000000044 14 6 0.000000186 0.000000409 0.000000011 15 6 -0.000000219 0.000000527 -0.000000171 16 6 0.000000544 -0.000000237 0.000000035 17 6 -0.000000311 -0.000000151 -0.000000360 18 6 -0.000000085 -0.000000300 -0.000000201 19 6 -0.000000336 -0.000001204 -0.000000403 20 6 -0.000000211 -0.000000470 -0.000000315 21 6 -0.000000246 -0.000000750 -0.000000319 22 6 -0.000000285 -0.000000910 -0.000000568 23 6 -0.000000357 -0.000000888 -0.000000476 24 6 -0.000000408 -0.000000645 -0.000000345 25 6 -0.000000149 -0.000000499 -0.000000398 26 6 0.000000146 0.000000440 0.000000198 27 6 0.000000358 0.000000390 0.000000025 28 6 -0.000000269 0.000000784 0.000000596 29 6 0.000000433 0.000000834 0.000000108 30 6 0.000000379 0.000000781 0.000000351 31 6 0.000000028 0.000000710 0.000000390 32 1 0.000000279 -0.000000365 0.000000573 33 1 0.000000403 0.000000348 0.000000628 34 1 -0.000000002 -0.000000077 -0.000000020 35 1 0.000000002 0.000000491 0.000000036 36 1 -0.000000203 -0.000000273 -0.000000295 37 1 -0.000000257 -0.000000717 -0.000000243 38 1 -0.000000386 -0.000001055 -0.000000395 39 1 -0.000000315 -0.000000698 -0.000000521 40 1 -0.000000187 -0.000000335 -0.000000377 41 1 0.000000032 0.000000385 0.000000014 42 1 0.000000271 0.000000987 0.000000412 43 1 0.000000302 0.000000954 0.000000432 44 1 0.000000169 0.000000237 0.000000283 45 1 0.000000092 -0.000000041 0.000000277 46 1 -0.000000095 0.000000342 -0.000000324 47 1 -0.000000120 0.000000455 -0.000000374 48 1 -0.000000020 0.000000545 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000442 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 0.000000089 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= 1.27D-11 DEPred=-3.68D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00313 0.00340 0.00388 0.00791 Eigenvalues --- 0.00952 0.00996 0.01206 0.01582 0.01653 Eigenvalues --- 0.01819 0.01901 0.02020 0.02112 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02329 0.02373 0.02439 Eigenvalues --- 0.02483 0.02501 0.02712 0.03283 0.04353 Eigenvalues --- 0.04660 0.05038 0.05107 0.05391 0.05508 Eigenvalues --- 0.05613 0.06041 0.06658 0.06853 0.07362 Eigenvalues --- 0.07480 0.08437 0.08677 0.09518 0.12657 Eigenvalues --- 0.14894 0.15354 0.15808 0.15940 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16030 0.16045 0.16237 0.17489 0.17973 Eigenvalues --- 0.19011 0.19268 0.21309 0.21866 0.22013 Eigenvalues --- 0.22635 0.23067 0.23354 0.23520 0.23849 Eigenvalues --- 0.24153 0.24591 0.24827 0.24964 0.25012 Eigenvalues --- 0.25071 0.25679 0.25968 0.26394 0.26660 Eigenvalues --- 0.28532 0.29554 0.30094 0.30370 0.31916 Eigenvalues --- 0.33132 0.33753 0.34019 0.34559 0.34688 Eigenvalues --- 0.34754 0.34969 0.35041 0.35475 0.35530 Eigenvalues --- 0.35552 0.35566 0.35585 0.35603 0.35775 Eigenvalues --- 0.35941 0.36031 0.36256 0.36331 0.37825 Eigenvalues --- 0.38974 0.40211 0.40886 0.42696 0.42889 Eigenvalues --- 0.43327 0.43537 0.45584 0.46097 0.46440 Eigenvalues --- 0.47044 0.47325 0.47860 0.47884 0.48149 Eigenvalues --- 0.48528 0.48895 0.50424 0.50941 0.52110 Eigenvalues --- 0.52736 0.53555 0.53941 0.55915 0.59870 Eigenvalues --- 0.64511 0.67072 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.46086344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54624 0.45376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95438 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.791794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927272 6.670279 2 9 0 -1.999785 10.813981 2.821641 3 9 0 2.357995 9.390879 -0.063529 4 8 0 1.085915 8.421963 4.459204 5 7 0 1.126909 11.192020 5.092791 6 7 0 2.131388 10.913717 5.954352 7 7 0 2.718892 12.602319 4.577005 8 7 0 -0.490005 7.382032 6.489533 9 7 0 3.765240 4.253734 11.995087 10 6 0 3.058249 11.782591 5.605698 11 6 0 1.499047 12.197950 4.282331 12 6 0 -0.103099 10.428073 5.111495 13 6 0 -0.055682 9.191853 4.174609 14 6 0 -1.349050 8.335752 4.370747 15 6 0 -1.361805 7.112862 3.442863 16 6 0 -1.474880 7.878244 5.800912 17 6 0 -2.192342 7.232044 8.032922 18 6 0 -0.872888 7.015631 7.765425 19 6 0 2.983646 4.723208 11.282508 20 6 0 0.122262 6.433584 8.683379 21 6 0 -0.113948 6.374961 10.060932 22 6 0 0.817858 5.813077 10.915501 23 6 0 2.013634 5.304222 10.400052 24 6 0 2.264802 5.365282 9.026982 25 6 0 1.323969 5.926337 8.180226 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173758 9.302389 1.959474 28 6 0 1.274977 9.743793 0.651903 29 6 0 0.308096 10.531841 0.054440 30 6 0 -0.803973 10.887742 0.806871 31 6 0 -0.902305 10.445326 2.112530 32 1 0 4.010748 11.832281 6.114294 33 1 0 0.857131 12.599588 3.511680 34 1 0 0.928659 7.988720 5.319977 35 1 0 -2.207871 8.968104 4.136638 36 1 0 -2.742465 7.007128 8.933763 37 1 0 -1.027046 6.786699 10.475328 38 1 0 0.628488 5.773570 11.981773 39 1 0 3.192724 4.971344 8.629072 40 1 0 1.513646 5.968884 7.114993 41 1 0 1.952169 8.688743 2.391545 42 1 0 0.426751 10.856158 -0.972139 43 1 0 -1.595483 11.502501 0.395461 44 1 0 -0.928340 11.083138 4.832848 45 1 0 -0.246561 10.104542 6.141777 46 1 0 -0.475957 6.499782 3.616254 47 1 0 -2.249449 6.504240 3.627345 48 1 0 -1.371522 7.421336 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475583 3.882943 5.598867 2.841888 0.000000 6 N 5.959714 5.185597 6.211704 3.088255 1.352301 7 N 7.659711 5.342786 5.654922 4.489529 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368215 9 N 9.343158 12.665878 13.182595 9.019005 10.136188 10 C 7.239516 5.854305 6.192800 4.061819 2.083728 11 C 6.630854 4.036188 5.244419 3.802636 1.344331 12 C 4.115598 2.998295 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699396 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941679 4.272218 17 C 1.718857 6.326516 9.535128 4.993429 5.945016 18 C 2.540487 6.335483 8.796188 4.092160 5.346436 19 C 8.188874 11.555015 12.284590 7.989971 9.143609 20 C 3.985441 7.619116 9.500131 4.767172 6.045192 21 C 4.700884 8.698771 10.849469 6.083523 7.030378 22 C 6.073393 9.922637 11.649540 6.968637 7.933000 23 C 6.759392 10.193002 11.238589 6.773082 7.976181 24 C 6.291681 9.294152 9.942409 5.621180 7.122045 25 C 4.977406 7.978147 9.001764 4.486738 6.107250 26 C 5.270901 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146967 30 C 6.918252 2.344078 3.605030 4.794923 4.710626 31 C 5.604859 1.357647 4.059144 3.681562 3.682013 32 H 8.023386 6.928564 6.845256 4.787927 3.125689 33 H 6.819179 3.438970 5.032944 4.289837 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217459 35 H 2.844802 2.275913 6.218301 3.354302 4.120775 36 H 2.454511 7.238904 10.613587 6.056395 6.873022 37 H 4.424732 8.703111 11.371357 6.582737 7.281351 38 H 6.770797 10.780611 12.695094 7.988258 8.778729 39 H 7.115419 9.737803 9.787256 5.808030 7.447797 40 H 4.918453 7.365598 7.997134 3.640572 5.614269 41 H 6.570812 4.507722 2.585552 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114442 43 H 7.352673 2.554187 4.505509 5.761391 5.438081 44 H 4.186777 2.294644 6.135002 3.358376 2.074482 45 H 3.531344 3.821047 6.767484 2.727199 2.041910 46 H 4.197104 4.643896 5.470880 2.616254 5.173628 47 H 3.436938 4.391510 6.571437 3.936281 5.960085 48 H 4.593333 3.476460 4.882473 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138672 11.217026 7.629187 0.000000 10 C 1.317411 1.358429 5.721555 9.899889 0.000000 11 C 2.201082 1.318472 5.658722 11.301894 2.086848 12 C 2.437045 3.602312 3.365569 10.023490 3.474633 13 C 3.303873 4.414913 2.970347 10.007215 4.296103 14 C 4.611633 5.898668 2.477255 10.047358 5.729755 15 C 5.740773 6.933434 3.180359 10.373126 6.783886 16 C 4.716228 6.434482 1.300156 8.886155 5.985924 17 C 6.047298 8.056267 2.302716 7.749959 7.359864 18 C 5.244114 7.367359 1.381575 6.857869 6.545392 19 C 8.212064 10.349602 6.489083 1.157180 9.059062 20 C 5.617452 7.852266 2.467263 5.384278 6.834033 21 C 6.519651 8.768035 3.729679 4.825833 7.691190 22 C 7.235668 9.480732 4.874558 3.504871 8.297497 23 C 7.158530 9.363092 5.087009 2.591484 8.126888 24 C 6.343814 8.507831 4.253808 3.506637 7.315503 25 C 5.520905 7.713478 2.875412 4.828102 6.628093 26 C 4.036650 4.379923 4.430532 11.347598 4.669413 27 C 4.412763 4.486473 5.193968 11.529017 4.795587 28 C 5.497101 5.065815 6.539954 12.845621 5.645958 29 C 6.187017 5.527423 7.208931 13.926433 6.320141 30 C 5.925671 5.437303 6.684401 13.786369 6.224649 31 C 4.917549 4.882553 5.358351 12.561319 5.447614 32 H 2.097936 2.150607 6.340528 9.595748 1.080922 33 H 3.229944 2.145012 6.156726 12.250656 3.146001 34 H 3.225616 5.004222 1.936114 8.158028 4.360074 35 H 5.091037 6.137950 3.317047 10.938856 6.149105 36 H 6.920460 8.950638 3.344905 7.700852 8.217624 37 H 6.888193 9.090858 4.065636 5.629528 8.084668 38 H 8.062854 10.287477 5.831198 3.485584 9.092106 39 H 6.602451 8.653066 4.894030 3.488954 7.453318 40 H 5.116646 7.203920 2.530376 5.641519 6.201851 41 H 4.204310 4.547546 4.946232 10.732407 4.596313 42 H 7.133399 6.252678 8.281699 14.929383 7.144998 43 H 6.718445 6.108088 7.438956 14.691267 6.991584 44 H 3.263191 3.959251 4.078594 10.952997 4.120610 45 H 2.518836 4.181065 2.755406 9.197160 3.744996 46 H 5.634516 6.954930 3.005710 9.655948 6.660073 47 H 6.637032 7.922931 3.472504 10.548004 7.742515 48 H 6.093252 6.951984 4.187385 11.338392 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919094 2.561955 1.535120 0.000000 16 C 5.459870 2.976358 2.526768 1.506824 2.481731 17 C 7.235573 4.807732 4.826257 3.916739 4.666116 18 C 6.679404 4.390977 4.277584 3.673321 4.351210 19 C 10.347863 8.952926 8.929084 8.921613 9.276498 20 C 7.381915 5.363310 5.288547 4.937793 5.488796 21 C 8.360693 6.397247 6.525878 6.143972 6.774990 22 C 9.231986 7.472137 7.590707 7.341198 7.891811 23 C 9.231186 7.661804 7.625739 7.539916 7.941489 24 C 8.353648 6.824210 6.600971 6.600314 6.883945 25 C 7.386295 5.631986 5.349019 5.240462 5.573494 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726358 3.582284 2.535855 3.621214 3.663817 28 C 4.387835 4.717551 3.805883 4.764231 4.654447 29 C 4.697802 5.074805 4.347838 5.118540 5.095037 30 C 4.370282 4.385465 3.844169 4.417123 4.637818 31 C 3.680519 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222077 6.632730 7.633727 33 H 1.080404 2.863027 3.589618 4.877041 5.918833 34 H 4.372604 2.656771 1.930887 2.491872 3.088189 35 H 4.918777 2.740788 2.164122 1.091901 2.153851 36 H 8.159097 5.768783 5.885692 4.952571 5.662807 37 H 8.603255 6.548587 6.813764 6.306279 7.047979 38 H 10.065382 8.330686 8.550120 8.270619 8.869495 39 H 8.601542 7.280913 6.943132 7.076743 7.226797 40 H 6.842912 5.149004 4.636397 4.618223 4.802233 41 H 4.011848 3.827208 2.732014 3.865216 3.817211 42 H 5.528081 6.121650 5.430623 6.168659 6.058337 43 H 5.016724 5.061875 4.689567 5.088411 5.348851 44 H 2.727285 1.089853 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869732 6.254622 5.764735 10.297676 6.772067 27 C 4.878536 7.245946 6.567121 10.543413 7.385566 28 C 6.128154 8.532915 7.915705 11.880050 8.763038 29 C 6.575904 8.988717 8.556736 12.921621 9.554519 30 C 5.869211 8.216296 7.963633 12.731320 9.095978 31 C 4.530112 6.858603 6.612026 11.486155 7.766587 32 H 6.769396 7.957490 7.055228 8.848971 7.132072 33 H 5.741946 7.651892 7.229653 11.266996 8.081220 34 H 2.453671 4.203960 3.189465 7.101994 3.792255 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821015 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789721 6.929753 42 H 7.639266 10.054103 9.632431 13.940128 10.624543 43 H 6.509123 8.770625 8.658551 13.618187 9.865808 44 H 3.392227 5.164214 5.014747 9.866634 6.127700 45 H 2.565416 3.951423 3.545404 8.112960 4.480146 46 H 2.769609 4.794700 4.199913 8.596308 5.102745 47 H 2.685561 4.465655 4.390917 9.442398 5.585114 48 H 3.436812 5.699342 5.407594 10.257402 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076670 9.033582 7.932802 6.724842 27 C 8.709859 9.618335 9.377318 8.163385 7.079410 28 C 10.089994 11.000042 10.736937 9.502266 8.441032 29 C 10.843785 11.852815 11.716166 10.537008 9.395268 30 C 10.318865 11.426590 11.451800 10.367505 9.138383 31 C 8.964736 10.094999 10.179228 9.145877 7.886349 32 H 7.897557 8.335283 8.060505 7.304392 6.809333 33 H 9.087447 10.043647 10.099977 9.205176 8.157545 34 H 5.115458 6.004630 5.847295 4.733877 3.548340 35 H 6.797512 8.066115 8.394968 7.543248 6.170644 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272964 9.067190 8.694535 7.427796 6.444715 42 H 11.920661 12.919041 12.754173 11.554677 10.434267 43 H 11.041194 12.201025 12.310005 11.272551 10.010963 44 H 7.082587 8.235376 8.546628 7.776940 6.547552 45 H 5.411760 6.506774 6.803269 6.090315 4.907060 46 H 6.456044 7.444765 7.324435 6.170480 4.939475 47 H 6.779980 7.937462 8.092187 7.129640 5.816530 48 H 7.837403 8.941968 8.944467 7.836951 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631287 6.456310 7.219598 7.227893 33 H 3.152497 3.658021 4.063063 4.065652 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334614 9.148333 10.513961 11.153636 10.504636 38 H 10.052101 10.639377 12.022752 12.845429 12.372757 39 H 8.157793 8.204737 9.491536 10.619064 10.590759 40 H 5.910563 6.148752 7.488553 8.492664 8.328201 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319630 3.649806 4.730407 5.436797 5.220576 47 H 4.009144 4.725440 5.636447 5.960559 5.409211 48 H 2.672755 3.194921 3.929408 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990308 4.953298 0.000000 35 H 2.825544 7.126419 4.792962 3.492463 0.000000 36 H 7.857265 8.765694 8.580890 5.244056 5.209954 37 H 9.128938 8.357983 9.264567 5.643339 6.806751 38 H 11.025905 9.087077 10.880683 7.026842 8.932867 39 H 9.444526 7.352940 9.478017 5.018033 8.082232 40 H 7.134423 6.451073 7.575032 2.764784 5.631661 41 H 3.363251 5.289465 4.212900 3.180145 4.519881 42 H 3.383837 8.000961 4.830052 6.932881 6.050255 43 H 2.132238 8.015212 4.114576 6.555060 4.560109 44 H 2.794211 5.157316 2.689426 3.641588 2.568127 45 H 4.096458 4.594618 3.789564 2.556013 3.026352 46 H 4.243852 7.403125 6.244653 2.663185 3.059891 47 H 4.431887 8.588539 6.842331 3.894747 2.516294 48 H 3.073294 7.889846 5.746785 3.763160 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950475 2.471199 0.000000 41 H 8.226058 8.822757 10.110531 7.366463 5.468171 42 H 11.089899 12.235952 13.916796 11.595900 9.511493 43 H 9.717332 11.142963 13.115232 11.548822 9.243361 44 H 6.059902 7.092722 9.040041 8.291472 6.109589 45 H 4.859907 5.513339 7.323154 6.660709 4.598821 46 H 5.802617 6.887156 8.469302 6.397163 4.059747 47 H 5.352946 6.961963 8.866390 7.548795 5.158603 48 H 6.692615 8.111358 9.929695 8.104555 5.718484 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491025 6.391107 6.054258 4.763602 4.407401 47 H 4.894165 6.874336 5.987935 4.915779 4.826604 48 H 3.557143 5.135886 4.550706 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794744258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2448 1408. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000015 0.000000098 -0.000000158 2 9 0.000000199 0.000000616 0.000000318 3 9 0.000000163 0.000000698 0.000000193 4 8 0.000000012 0.000000111 -0.000000021 5 7 0.000000249 -0.000000096 0.000000497 6 7 0.000000195 -0.000000224 0.000000417 7 7 0.000000384 -0.000000077 0.000000707 8 7 -0.000000056 -0.000000125 -0.000000233 9 7 -0.000000347 -0.000001381 -0.000000474 10 6 0.000000229 -0.000000187 0.000000535 11 6 0.000000332 0.000000151 0.000000506 12 6 0.000000131 0.000000150 0.000000280 13 6 0.000000086 0.000000132 0.000000096 14 6 -0.000000010 0.000000335 -0.000000072 15 6 -0.000000100 0.000000411 -0.000000279 16 6 -0.000000175 0.000000144 -0.000000242 17 6 -0.000000070 -0.000000185 -0.000000278 18 6 -0.000000262 -0.000000304 -0.000000020 19 6 -0.000000762 -0.000000902 -0.000000854 20 6 -0.000000214 -0.000000460 -0.000000438 21 6 -0.000000232 -0.000000678 -0.000000286 22 6 -0.000000197 -0.000000908 -0.000000417 23 6 -0.000000239 -0.000000972 -0.000000414 24 6 -0.000000342 -0.000000767 -0.000000292 25 6 -0.000000259 -0.000000516 -0.000000337 26 6 0.000000146 0.000000458 0.000000160 27 6 0.000000073 0.000000489 0.000000213 28 6 0.000000260 0.000000663 0.000000124 29 6 0.000000235 0.000000843 0.000000336 30 6 0.000000233 0.000000816 0.000000382 31 6 0.000000302 0.000000592 0.000000207 32 1 0.000000241 -0.000000407 0.000000594 33 1 0.000000366 0.000000249 0.000000639 34 1 -0.000000037 -0.000000008 -0.000000085 35 1 0.000000088 0.000000396 0.000000048 36 1 -0.000000200 -0.000000267 -0.000000302 37 1 -0.000000228 -0.000000631 -0.000000286 38 1 -0.000000343 -0.000000989 -0.000000454 39 1 -0.000000404 -0.000000744 -0.000000510 40 1 -0.000000248 -0.000000394 -0.000000388 41 1 0.000000085 0.000000339 0.000000063 42 1 0.000000319 0.000000989 0.000000351 43 1 0.000000346 0.000000933 0.000000420 44 1 0.000000232 0.000000192 0.000000398 45 1 0.000000117 -0.000000063 0.000000226 46 1 -0.000000124 0.000000354 -0.000000324 47 1 -0.000000118 0.000000508 -0.000000361 48 1 -0.000000037 0.000000617 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 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 0.000000316 RMS 0.000000064 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 68 DE= -4.68D-11 DEPred=-2.79D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00301 0.00371 0.00556 0.00784 Eigenvalues --- 0.00918 0.01014 0.01203 0.01581 0.01654 Eigenvalues --- 0.01818 0.01899 0.02016 0.02109 0.02125 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02327 0.02361 0.02444 Eigenvalues --- 0.02492 0.02499 0.02693 0.03279 0.04410 Eigenvalues --- 0.04648 0.04860 0.05104 0.05405 0.05505 Eigenvalues --- 0.05615 0.06028 0.06654 0.06761 0.06970 Eigenvalues --- 0.07738 0.08448 0.08631 0.09533 0.12704 Eigenvalues --- 0.14835 0.15543 0.15802 0.15933 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16030 0.16049 0.16237 0.17457 0.17865 Eigenvalues --- 0.19022 0.19312 0.21341 0.21985 0.22111 Eigenvalues --- 0.22930 0.23152 0.23283 0.23565 0.23840 Eigenvalues --- 0.24153 0.24636 0.24875 0.24974 0.25039 Eigenvalues --- 0.25076 0.25688 0.26016 0.26389 0.26990 Eigenvalues --- 0.28497 0.29549 0.30239 0.30343 0.31674 Eigenvalues --- 0.33129 0.33765 0.34052 0.34551 0.34684 Eigenvalues --- 0.34756 0.34968 0.35041 0.35470 0.35530 Eigenvalues --- 0.35548 0.35571 0.35591 0.35603 0.35761 Eigenvalues --- 0.35934 0.36036 0.36272 0.36333 0.37840 Eigenvalues --- 0.38920 0.40238 0.40843 0.42723 0.42906 Eigenvalues --- 0.43441 0.43618 0.45947 0.46127 0.46493 Eigenvalues --- 0.47053 0.47326 0.47782 0.47894 0.48193 Eigenvalues --- 0.48540 0.49053 0.50563 0.50903 0.52064 Eigenvalues --- 0.52739 0.53666 0.53953 0.55891 0.59918 Eigenvalues --- 0.64514 0.67053 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.15031007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41041151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 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0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 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D102 0.01406 0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000031 0.000004 NO Predicted change in Energy=-2.392398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976123 7.927296 6.670287 2 9 0 -1.999793 10.813964 2.821630 3 9 0 2.358009 9.390892 -0.063521 4 8 0 1.085920 8.421975 4.459210 5 7 0 1.126895 11.192031 5.092792 6 7 0 2.131368 10.913739 5.954363 7 7 0 2.718872 12.602341 4.577016 8 7 0 -0.490002 7.382024 6.489529 9 7 0 3.765230 4.253696 11.995076 10 6 0 3.058225 11.782621 5.605718 11 6 0 1.499033 12.197961 4.282332 12 6 0 -0.103109 10.428078 5.111492 13 6 0 -0.055681 9.191856 4.174608 14 6 0 -1.349045 8.335746 4.370744 15 6 0 -1.361786 7.112852 3.442865 16 6 0 -1.474876 7.878244 5.800911 17 6 0 -2.192332 7.232068 8.032931 18 6 0 -0.872882 7.015638 7.765426 19 6 0 2.983639 4.723178 11.282498 20 6 0 0.122266 6.433582 8.683378 21 6 0 -0.113922 6.375002 10.060937 22 6 0 0.817881 5.813109 10.915503 23 6 0 2.013630 5.304201 10.400045 24 6 0 2.264776 5.365219 9.026969 25 6 0 1.323947 5.926283 8.180216 26 6 0 0.064279 9.651575 2.725017 27 6 0 1.173765 9.302397 1.959478 28 6 0 1.274985 9.743799 0.651906 29 6 0 0.308100 10.531837 0.054438 30 6 0 -0.803976 10.887730 0.806864 31 6 0 -0.902308 10.445317 2.112523 32 1 0 4.010718 11.832320 6.114323 33 1 0 0.857120 12.599591 3.511673 34 1 0 0.928662 7.988727 5.319979 35 1 0 -2.207868 8.968090 4.136629 36 1 0 -2.742452 7.007164 8.933776 37 1 0 -1.026998 6.786783 10.475337 38 1 0 0.628529 5.773637 11.981779 39 1 0 3.192678 4.971239 8.629052 40 1 0 1.513605 5.968797 7.114978 41 1 0 1.952180 8.688758 2.391553 42 1 0 0.426755 10.856152 -0.972142 43 1 0 -1.595489 11.502482 0.395449 44 1 0 -0.928353 11.083139 4.832842 45 1 0 -0.246573 10.104548 6.141774 46 1 0 -0.475934 6.499780 3.616262 47 1 0 -2.249426 6.504225 3.627343 48 1 0 -1.371499 7.421324 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908995 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651211 4.233781 4.797093 0.000000 5 N 5.475558 3.882949 5.598866 2.841885 0.000000 6 N 5.959686 5.185602 6.211711 3.088257 1.352301 7 N 7.659686 5.342796 5.654928 4.489528 2.188467 8 N 2.551626 5.245109 7.422209 2.772585 4.368224 9 N 9.343156 12.665888 13.182595 9.019010 10.136213 10 C 7.239488 5.854313 6.192813 4.061823 2.083728 11 C 6.630832 4.036197 5.244418 3.802633 1.344332 12 C 4.115576 2.998298 5.823540 2.421510 1.448061 13 C 4.044318 2.870777 4.881317 1.406046 2.498449 14 C 2.846421 2.994127 5.875227 2.438096 3.848375 15 C 3.699413 3.806733 5.596524 2.956014 5.055243 16 C 1.735501 4.215461 7.167333 2.941680 4.272215 17 C 1.718857 6.326509 9.535127 4.993425 5.944997 18 C 2.540487 6.335482 8.796187 4.092158 5.346433 19 C 8.188872 11.555023 12.284588 7.989975 9.143632 20 C 3.985440 7.619119 9.500130 4.767173 6.045198 21 C 4.700885 8.698762 10.849455 6.083508 7.030352 22 C 6.073394 9.922631 11.649527 6.968626 7.932984 23 C 6.759391 10.193009 11.238587 6.773085 7.976200 24 C 6.291679 9.294171 9.942421 5.621200 7.122096 25 C 4.977403 7.978165 9.001777 4.486761 6.107300 26 C 5.270895 2.370839 3.620097 2.358620 3.018032 27 C 6.426834 3.619339 2.345802 2.651701 3.659313 28 C 7.588973 4.071502 1.345109 4.034665 4.673412 29 C 7.831935 3.614321 2.348999 4.945557 5.146970 30 C 6.918246 2.344078 3.605030 4.794922 4.710631 31 C 5.604850 1.357648 4.059144 3.681562 3.682017 32 H 8.023357 6.928573 6.845274 4.787932 3.125689 33 H 6.819159 3.438979 5.032934 4.289831 2.133996 34 H 4.132124 4.774889 5.743794 0.976401 3.217462 35 H 2.844801 2.275910 6.218300 3.354302 4.120777 36 H 2.454512 7.238895 10.613586 6.056390 6.872999 37 H 4.424734 8.703089 11.371332 6.582710 7.281295 38 H 6.770799 10.780599 12.695073 7.988239 8.778696 39 H 7.115416 9.737831 9.787279 5.808063 7.447875 40 H 4.918448 7.365626 7.997162 3.640619 5.614352 41 H 6.570811 4.507722 2.585552 2.257605 3.774143 42 H 8.863661 4.503623 2.588883 5.988263 6.114444 43 H 7.352665 2.554187 4.505509 5.761391 5.438086 44 H 4.186754 2.294648 6.135001 3.358375 2.074482 45 H 3.531317 3.821048 6.767484 2.727198 2.041910 46 H 4.197120 4.643897 5.470883 2.616254 5.173627 47 H 3.436964 4.391508 6.571437 3.936280 5.960084 48 H 4.593348 3.476460 4.882472 3.360999 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430688 6.419212 0.000000 9 N 9.138703 11.217056 7.629186 0.000000 10 C 1.317411 1.358429 5.721564 9.899922 0.000000 11 C 2.201082 1.318472 5.658731 11.301921 2.086848 12 C 2.437044 3.602312 3.365579 10.023511 3.474633 13 C 3.303875 4.414916 2.970351 10.007222 4.296108 14 C 4.611634 5.898671 2.477254 10.047356 5.729758 15 C 5.740774 6.933437 3.180350 10.373108 6.783890 16 C 4.716224 6.434479 1.300156 8.886154 5.985922 17 C 6.047274 8.056246 2.302717 7.749957 7.359839 18 C 5.244108 7.367354 1.381575 6.857868 6.545386 19 C 8.212090 10.349628 6.489082 1.157180 9.059091 20 C 5.617457 7.852271 2.467263 5.384277 6.834037 21 C 6.519617 8.768002 3.729676 4.825832 7.691153 22 C 7.235646 9.480709 4.874556 3.504870 8.297471 23 C 7.158551 9.363112 5.087008 2.591483 8.126910 24 C 6.343877 8.507892 4.253811 3.506637 7.315570 25 C 5.520966 7.713534 2.875415 4.828102 6.628156 26 C 4.036656 4.379930 4.430535 11.347604 4.669422 27 C 4.412769 4.486478 5.193969 11.529020 4.795598 28 C 5.497109 5.065823 6.539954 12.845624 5.645971 29 C 6.187025 5.527434 7.208931 13.926437 6.320155 30 C 5.925679 5.437315 6.684403 13.786375 6.224662 31 C 4.917555 4.882563 5.358353 12.561327 5.447624 32 H 2.097935 2.150607 6.340536 9.595784 1.080922 33 H 3.229944 2.145013 6.156734 12.250681 3.146001 34 H 3.225622 5.004226 1.936115 8.158033 4.360082 35 H 5.091039 6.137954 3.317049 10.938858 6.149109 36 H 6.920430 8.950610 3.344906 7.700848 8.217591 37 H 6.888124 9.090789 4.065630 5.629528 8.084593 38 H 8.062811 10.287431 5.831195 3.485583 9.092055 39 H 6.602548 8.653161 4.894034 3.488954 7.453425 40 H 5.116748 7.204014 2.530383 5.641519 6.201956 41 H 4.204315 4.547548 4.946232 10.732407 4.596322 42 H 7.133407 6.252689 8.281699 14.929386 7.145013 43 H 6.718453 6.108101 7.438957 14.691274 6.991597 44 H 3.263189 3.959251 4.078605 10.953018 4.120609 45 H 2.518832 4.181064 2.755419 9.197184 3.744993 46 H 5.634516 6.954932 3.005697 9.655925 6.660077 47 H 6.637032 7.922934 3.472494 10.547982 7.742518 48 H 6.093253 6.951987 4.187376 11.338374 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799591 2.545372 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459869 2.976357 2.526767 1.506824 2.481732 17 C 7.235555 4.807717 4.826251 3.916740 4.666126 18 C 6.679401 4.390976 4.277583 3.673320 4.351208 19 C 10.347887 8.952944 8.929090 8.921610 9.276481 20 C 7.381921 5.363317 5.288548 4.937792 5.488788 21 C 8.360667 6.397230 6.525865 6.143967 6.774988 22 C 9.231969 7.472128 7.590698 7.341194 7.891805 23 C 9.231205 7.661820 7.625744 7.539915 7.941474 24 C 8.353700 6.824250 6.600991 6.600315 6.883923 25 C 7.386345 5.632026 5.349040 5.240464 5.573473 26 C 3.311772 2.515201 1.525466 2.537185 2.999012 27 C 3.726358 3.582284 2.535855 3.621214 3.663818 28 C 4.387836 4.717551 3.805883 4.764232 4.654448 29 C 4.697806 5.074806 4.347837 5.118539 5.095037 30 C 4.370290 4.385466 3.844169 4.417122 4.637818 31 C 3.680526 3.103680 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222082 6.632733 7.633731 33 H 1.080404 2.863027 3.589616 4.877042 5.918833 34 H 4.372606 2.656775 1.930887 2.491870 3.088181 35 H 4.918782 2.740791 2.164122 1.091901 2.153851 36 H 8.159075 5.768764 5.885685 4.952572 5.662819 37 H 8.603197 6.548545 6.813737 6.306271 7.047983 38 H 10.065347 8.330664 8.550104 8.270614 8.869493 39 H 8.601623 7.280971 6.943163 7.076746 7.226769 40 H 6.842995 5.149069 4.636436 4.618228 4.802203 41 H 4.011844 3.827207 2.732013 3.865216 3.817211 42 H 5.528085 6.121650 5.430623 6.168658 6.058338 43 H 5.016734 5.061877 4.689568 5.088411 5.348851 44 H 2.727287 1.089852 2.184440 2.817566 4.228838 45 H 3.299552 1.089373 2.176967 2.735078 4.180676 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848255 4.712324 3.512176 2.172050 1.091955 48 H 5.883349 4.245271 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718024 3.027731 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452171 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541457 4.933462 3.763014 2.452833 2.418637 25 C 4.159886 3.753796 2.486926 3.718359 1.398057 26 C 3.869731 6.254618 5.764734 10.297681 6.772068 27 C 4.878536 7.245944 6.567120 10.543414 7.385566 28 C 6.128155 8.532913 7.915704 11.880051 8.763038 29 C 6.575903 8.988714 8.556735 12.921623 9.554519 30 C 5.869209 8.216291 7.963632 12.731325 9.095979 31 C 4.530110 6.858597 6.612025 11.486161 7.766589 32 H 6.769393 7.957462 7.055219 8.849001 7.132074 33 H 5.741945 7.651878 7.229651 11.267017 8.081226 34 H 2.453669 4.203955 3.189463 7.101998 3.792256 35 H 2.120113 4.265582 4.331562 9.799718 5.703173 36 H 3.490039 1.079229 2.204632 6.597060 2.932286 37 H 4.821011 2.742559 2.723921 4.582051 2.157933 38 H 6.859797 5.067315 4.644829 2.671891 3.401659 39 H 6.183455 5.870693 4.631868 2.673201 3.401298 40 H 3.782033 4.021500 2.685941 4.591382 2.147494 41 H 4.901567 7.150109 6.297525 9.789720 6.929752 42 H 7.639265 10.054100 9.632429 13.940129 10.624542 43 H 6.509121 8.770620 8.658550 13.618194 9.865809 44 H 3.392225 5.164200 5.014747 9.866653 6.127708 45 H 2.565413 3.951404 3.545403 8.112981 4.480155 46 H 2.769610 4.794709 4.199909 8.596286 5.102733 47 H 2.685564 4.465671 4.390916 9.442377 5.585105 48 H 3.436812 5.699350 5.407591 10.257384 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036380 9.076661 9.033586 7.932820 6.724861 27 C 8.709846 9.618324 9.377319 8.163400 7.079426 28 C 10.089981 11.000031 10.736938 9.502280 8.441047 29 C 10.843772 11.852805 11.716168 10.537022 9.395283 30 C 10.318854 11.426582 11.451804 10.367521 9.138399 31 C 8.964725 10.094991 10.179233 9.145894 7.886366 32 H 7.897514 8.335252 8.060527 7.304466 6.809399 33 H 9.087424 10.043633 10.099994 9.205222 8.157588 34 H 5.115444 6.004621 5.847299 4.733896 3.548363 35 H 6.797510 8.066114 8.394970 7.543253 6.170649 36 H 2.929042 4.246054 5.260261 5.270389 4.274547 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272949 9.067177 8.694535 7.427811 6.444731 42 H 11.920648 12.919030 12.754174 11.554691 10.434280 43 H 11.041184 12.201018 12.310010 11.272567 10.010978 44 H 7.082572 8.235369 8.546645 7.776978 6.547589 45 H 5.411742 6.506766 6.803288 6.090359 4.907105 46 H 6.456040 7.444755 7.324414 6.170451 4.939448 47 H 6.779985 7.937460 8.092169 7.129608 5.816499 48 H 7.837400 8.941961 8.944452 7.836930 6.554059 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640693 5.631301 6.456327 7.219615 7.227907 33 H 3.152495 3.658014 4.063057 4.065650 3.606342 34 H 3.200944 3.616458 4.999112 5.880342 5.636884 35 H 2.760878 4.035739 4.987513 5.043776 4.091853 36 H 7.308853 8.321399 9.603038 10.028550 9.212121 37 H 8.334589 9.148308 10.513937 11.153612 10.504612 38 H 10.052085 10.639358 12.022733 12.845412 12.372742 39 H 8.157821 8.204764 9.491561 10.619089 10.590786 40 H 5.910596 6.148785 7.488583 8.492691 8.328228 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734523 3.980724 4.912103 4.966477 4.032636 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319632 3.649809 4.730410 5.436799 5.220578 47 H 4.009144 4.725440 5.636448 5.960558 5.409210 48 H 2.672753 3.194919 3.929408 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486602 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990316 4.953297 0.000000 35 H 2.825542 7.126422 4.792966 3.492462 0.000000 36 H 7.857259 8.765657 8.580872 5.244051 5.209955 37 H 9.128914 8.357899 9.264516 5.643314 6.806745 38 H 11.025891 9.087017 10.880652 7.026826 8.932864 39 H 9.444554 7.353059 9.478088 5.018064 8.082239 40 H 7.134453 6.451184 7.575104 2.764832 5.631668 41 H 3.363251 5.289478 4.212889 3.180143 4.519880 42 H 3.383837 8.000979 4.830051 6.932879 6.050252 43 H 2.132238 8.015227 4.114583 6.555059 4.560107 44 H 2.794213 5.157314 2.689429 3.641591 2.568132 45 H 4.096458 4.594614 3.789565 2.556017 3.026354 46 H 4.243853 7.403130 6.244651 2.663176 3.059891 47 H 4.431886 8.588543 6.842331 3.894741 2.516293 48 H 3.073293 7.889851 5.746784 3.763151 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316843 0.000000 38 H 4.709079 2.456950 0.000000 39 H 6.282007 4.950821 4.296449 0.000000 40 H 4.743443 4.291361 4.950475 2.471200 0.000000 41 H 8.226056 8.822731 10.110510 7.366490 5.468206 42 H 11.089896 12.235928 13.916779 11.595924 9.511518 43 H 9.717326 11.142941 13.115219 11.548848 9.243387 44 H 6.059883 7.092683 9.040022 8.291527 6.109648 45 H 4.859885 5.513293 7.323132 6.660771 4.598890 46 H 5.802628 6.887159 8.469297 6.397125 4.059707 47 H 5.352966 6.961982 8.866396 7.548751 5.158554 48 H 6.692626 8.111360 9.929691 8.104528 5.718457 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965373 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770809 0.000000 46 H 3.491028 6.391109 6.054260 4.763604 4.407400 47 H 4.894165 6.874335 5.987933 4.915782 4.826604 48 H 3.557141 5.135886 4.550706 4.420701 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724357 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791061323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 0.000000165 -0.000000072 2 9 0.000000388 0.000000573 0.000000246 3 9 0.000000423 0.000000602 -0.000000018 4 8 0.000000280 -0.000000110 0.000000039 5 7 0.000000186 0.000000409 0.000000156 6 7 0.000000152 0.000000104 0.000000954 7 7 0.000000263 0.000000411 0.000001085 8 7 -0.000000459 0.000000230 -0.000000417 9 7 -0.000000623 -0.000001169 -0.000000780 10 6 0.000000506 -0.000000857 -0.000000048 11 6 0.000000142 -0.000000523 0.000000625 12 6 0.000000203 -0.000000321 0.000000127 13 6 -0.000000393 0.000000597 -0.000000018 14 6 0.000000167 0.000000373 0.000000018 15 6 -0.000000195 0.000000530 -0.000000167 16 6 0.000000613 -0.000000279 0.000000104 17 6 -0.000000275 -0.000000180 -0.000000410 18 6 -0.000000032 -0.000000277 -0.000000267 19 6 -0.000000225 -0.000001281 -0.000000275 20 6 -0.000000202 -0.000000474 -0.000000347 21 6 -0.000000250 -0.000000754 -0.000000334 22 6 -0.000000328 -0.000000895 -0.000000560 23 6 -0.000000391 -0.000000866 -0.000000500 24 6 -0.000000409 -0.000000629 -0.000000411 25 6 -0.000000185 -0.000000481 -0.000000398 26 6 0.000000148 0.000000418 0.000000228 27 6 0.000000370 0.000000394 0.000000019 28 6 -0.000000318 0.000000796 0.000000653 29 6 0.000000464 0.000000820 0.000000090 30 6 0.000000386 0.000000784 0.000000343 31 6 0.000000002 0.000000740 0.000000445 32 1 0.000000285 -0.000000361 0.000000569 33 1 0.000000401 0.000000341 0.000000626 34 1 0.000000020 -0.000000131 0.000000031 35 1 -0.000000019 0.000000505 0.000000040 36 1 -0.000000214 -0.000000275 -0.000000292 37 1 -0.000000268 -0.000000718 -0.000000243 38 1 -0.000000389 -0.000001059 -0.000000391 39 1 -0.000000309 -0.000000693 -0.000000522 40 1 -0.000000189 -0.000000325 -0.000000367 41 1 0.000000033 0.000000378 -0.000000001 42 1 0.000000261 0.000000988 0.000000414 43 1 0.000000303 0.000000956 0.000000424 44 1 0.000000178 0.000000254 0.000000272 45 1 0.000000109 -0.000000044 0.000000282 46 1 -0.000000110 0.000000341 -0.000000327 47 1 -0.000000132 0.000000446 -0.000000372 48 1 -0.000000025 0.000000546 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000108 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= 8.28D-11 DEPred=-2.39D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00264 0.00311 0.00359 0.00394 0.00790 Eigenvalues --- 0.00926 0.01003 0.01214 0.01579 0.01655 Eigenvalues --- 0.01819 0.01900 0.02017 0.02112 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02289 0.02299 0.02327 0.02370 0.02440 Eigenvalues --- 0.02490 0.02499 0.02709 0.03280 0.04354 Eigenvalues --- 0.04657 0.05064 0.05099 0.05377 0.05517 Eigenvalues --- 0.05614 0.06035 0.06657 0.06853 0.07195 Eigenvalues --- 0.07507 0.08434 0.08678 0.09515 0.12644 Eigenvalues --- 0.14935 0.15304 0.15829 0.15939 0.15982 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16028 0.16042 0.16273 0.17498 0.18028 Eigenvalues --- 0.19013 0.19302 0.21312 0.21889 0.22020 Eigenvalues --- 0.22686 0.23070 0.23367 0.23517 0.23842 Eigenvalues --- 0.24156 0.24598 0.24843 0.24973 0.25020 Eigenvalues --- 0.25077 0.25683 0.25995 0.26410 0.26706 Eigenvalues --- 0.28498 0.29549 0.30130 0.30376 0.32065 Eigenvalues --- 0.33130 0.33757 0.34048 0.34561 0.34694 Eigenvalues --- 0.34770 0.34970 0.35038 0.35472 0.35530 Eigenvalues --- 0.35534 0.35567 0.35586 0.35604 0.35783 Eigenvalues --- 0.35957 0.36017 0.36258 0.36353 0.37575 Eigenvalues --- 0.39012 0.40228 0.40662 0.42600 0.42850 Eigenvalues --- 0.43473 0.43537 0.45562 0.46100 0.46430 Eigenvalues --- 0.47055 0.47311 0.47845 0.47892 0.48004 Eigenvalues --- 0.48564 0.48913 0.50386 0.51091 0.52113 Eigenvalues --- 0.52786 0.53473 0.53930 0.56103 0.59809 Eigenvalues --- 0.64891 0.67237 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.22602318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64352257D-03 Quartic linear search produced a step of -0.90277. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 0.00000 -0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A58 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0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.847436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927271 6.670279 2 9 0 -1.999786 10.813976 2.821638 3 9 0 2.358001 9.390882 -0.063525 4 8 0 1.085913 8.421961 4.459205 5 7 0 1.126907 11.192019 5.092792 6 7 0 2.131384 10.913717 5.954356 7 7 0 2.718891 12.602318 4.577009 8 7 0 -0.490005 7.382031 6.489532 9 7 0 3.765243 4.253734 11.995084 10 6 0 3.058246 11.782591 5.605704 11 6 0 1.499047 12.197947 4.282332 12 6 0 -0.103101 10.428072 5.111494 13 6 0 -0.055683 9.191851 4.174608 14 6 0 -1.349052 8.335752 4.370747 15 6 0 -1.361810 7.112862 3.442861 16 6 0 -1.474881 7.878242 5.800911 17 6 0 -2.192341 7.232046 8.032924 18 6 0 -0.872888 7.015633 7.765425 19 6 0 2.983649 4.723209 11.282505 20 6 0 0.122263 6.433585 8.683379 21 6 0 -0.113944 6.374965 10.060932 22 6 0 0.817863 5.813081 10.915500 23 6 0 2.013636 5.304222 10.400050 24 6 0 2.264801 5.365279 9.026979 25 6 0 1.323968 5.926335 8.180224 26 6 0 0.064277 9.651572 2.725018 27 6 0 1.173760 9.302389 1.959476 28 6 0 1.274981 9.743794 0.651905 29 6 0 0.308100 10.531841 0.054441 30 6 0 -0.803971 10.887740 0.806870 31 6 0 -0.902305 10.445324 2.112528 32 1 0 4.010743 11.832282 6.114303 33 1 0 0.857133 12.599585 3.511678 34 1 0 0.928658 7.988720 5.319979 35 1 0 -2.207871 8.968105 4.136639 36 1 0 -2.742464 7.007132 8.933765 37 1 0 -1.027040 6.786707 10.475329 38 1 0 0.628495 5.773578 11.981773 39 1 0 3.192721 4.971338 8.629068 40 1 0 1.513643 5.968879 7.114991 41 1 0 1.952172 8.688744 2.391548 42 1 0 0.426756 10.856158 -0.972138 43 1 0 -1.595481 11.502498 0.395459 44 1 0 -0.928342 11.083137 4.832846 45 1 0 -0.246564 10.104542 6.141776 46 1 0 -0.475962 6.499782 3.616249 47 1 0 -2.249454 6.504241 3.627343 48 1 0 -1.371529 7.421339 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651215 4.233781 4.797093 0.000000 5 N 5.475581 3.882945 5.598865 2.841889 0.000000 6 N 5.959710 5.185599 6.211705 3.088257 1.352301 7 N 7.659710 5.342790 5.654919 4.489529 2.188467 8 N 2.551626 5.245106 7.422208 2.772580 4.368214 9 N 9.343157 12.665877 13.182589 9.019002 10.136185 10 C 7.239513 5.854308 6.192800 4.061820 2.083728 11 C 6.630854 4.036191 5.244415 3.802635 1.344332 12 C 4.115597 2.998296 5.823539 2.421511 1.448062 13 C 4.044326 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994126 5.875228 2.438097 3.848374 15 C 3.699396 3.806728 5.596527 2.956018 5.055245 16 C 1.735502 4.215463 7.167334 2.941679 4.272218 17 C 1.718857 6.326516 9.535128 4.993428 5.945012 18 C 2.540487 6.335483 8.796187 4.092158 5.346433 19 C 8.188874 11.555014 12.284584 7.989968 9.143606 20 C 3.985441 7.619116 9.500129 4.767170 6.045189 21 C 4.700885 8.698770 10.849466 6.083519 7.030372 22 C 6.073394 9.922636 11.649535 6.968633 7.932994 23 C 6.759392 10.193001 11.238584 6.773079 7.976178 24 C 6.291681 9.294152 9.942406 5.621178 7.122045 25 C 4.977406 7.978147 9.001762 4.486737 6.107249 26 C 5.270902 2.370839 3.620097 2.358620 3.018031 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034665 4.673409 29 C 7.831941 3.614321 2.348999 4.945557 5.146966 30 C 6.918254 2.344078 3.605030 4.794922 4.710627 31 C 5.604860 1.357647 4.059144 3.681562 3.682014 32 H 8.023383 6.928567 6.845257 4.787929 3.125689 33 H 6.819180 3.438973 5.032937 4.289835 2.133996 34 H 4.132129 4.774889 5.743796 0.976401 3.217458 35 H 2.844801 2.275911 6.218304 3.354302 4.120772 36 H 2.454511 7.238904 10.613587 6.056393 6.873018 37 H 4.424732 8.703110 11.371353 6.582733 7.281343 38 H 6.770798 10.780609 12.695088 7.988253 8.778722 39 H 7.115418 9.737803 9.787252 5.808029 7.447799 40 H 4.918452 7.365598 7.997133 3.640572 5.614272 41 H 6.570813 4.507722 2.585552 2.257605 3.774145 42 H 8.863667 4.503623 2.588884 5.988263 6.114441 43 H 7.352675 2.554187 4.505509 5.761390 5.438082 44 H 4.186777 2.294645 6.135000 3.358376 2.074482 45 H 3.531342 3.821047 6.767483 2.727200 2.041910 46 H 4.197105 4.643891 5.470881 2.616257 5.173630 47 H 3.436937 4.391505 6.571442 3.936283 5.960085 48 H 4.593333 3.476452 4.882480 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138669 11.217020 7.629186 0.000000 10 C 1.317411 1.358429 5.721552 9.899884 0.000000 11 C 2.201082 1.318472 5.658720 11.301890 2.086848 12 C 2.437045 3.602312 3.365568 10.023489 3.474633 13 C 3.303874 4.414914 2.970346 10.007213 4.296105 14 C 4.611633 5.898669 2.477256 10.047358 5.729755 15 C 5.740776 6.933436 3.180361 10.373129 6.783889 16 C 4.716227 6.434481 1.300156 8.886154 5.985923 17 C 6.047292 8.056263 2.302716 7.749959 7.359858 18 C 5.244109 7.367355 1.381575 6.857868 6.545387 19 C 8.212059 10.349596 6.489083 1.157180 9.059056 20 C 5.617447 7.852261 2.467263 5.384277 6.834027 21 C 6.519642 8.768027 3.729679 4.825832 7.691181 22 C 7.235660 9.480723 4.874558 3.504870 8.297487 23 C 7.158526 9.363086 5.087009 2.591483 8.126882 24 C 6.343814 8.507829 4.253808 3.506637 7.315501 25 C 5.520905 7.713476 2.875412 4.828102 6.628092 26 C 4.036652 4.379924 4.430531 11.347595 4.669415 27 C 4.412764 4.486472 5.193967 11.529012 4.795588 28 C 5.497102 5.065813 6.539953 12.845617 5.645958 29 C 6.187018 5.527423 7.208930 13.926429 6.320142 30 C 5.925673 5.437304 6.684401 13.786366 6.224652 31 C 4.917550 4.882555 5.358350 12.561317 5.447616 32 H 2.097936 2.150607 6.340525 9.595741 1.080922 33 H 3.229944 2.145013 6.156725 12.250653 3.146001 34 H 3.225615 5.004220 1.936113 8.158025 4.360073 35 H 5.091035 6.137948 3.317047 10.938855 6.149103 36 H 6.920453 8.950632 3.344905 7.700852 8.217616 37 H 6.888182 9.090848 4.065636 5.629528 8.084656 38 H 8.062844 10.287466 5.831198 3.485584 9.092094 39 H 6.602454 8.653066 4.894030 3.488953 7.453320 40 H 5.116650 7.203922 2.530376 5.641519 6.201854 41 H 4.204310 4.547544 4.946231 10.732402 4.596312 42 H 7.133400 6.252678 8.281698 14.929378 7.145000 43 H 6.718447 6.108090 7.438955 14.691264 6.991587 44 H 3.263190 3.959251 4.078594 10.952997 4.120610 45 H 2.518835 4.181065 2.755406 9.197161 3.744995 46 H 5.634520 6.954932 3.005714 9.655953 6.660076 47 H 6.637033 7.922932 3.472506 10.548006 7.742517 48 H 6.093256 6.951987 4.187387 11.338396 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561956 1.535120 0.000000 16 C 5.459870 2.976358 2.526767 1.506824 2.481732 17 C 7.235570 4.807729 4.826256 3.916739 4.666119 18 C 6.679401 4.390975 4.277583 3.673321 4.351213 19 C 10.347859 8.952925 8.929081 8.921612 9.276501 20 C 7.381912 5.363308 5.288545 4.937793 5.488799 21 C 8.360687 6.397244 6.525876 6.143972 6.774993 22 C 9.231980 7.472135 7.590704 7.341197 7.891814 23 C 9.231182 7.661803 7.625737 7.539916 7.941492 24 C 8.353647 6.824211 6.600970 6.600314 6.883948 25 C 7.386294 5.631986 5.349018 5.240463 5.573497 26 C 3.311769 2.515200 1.525465 2.537185 2.999012 27 C 3.726356 3.582283 2.535855 3.621215 3.663820 28 C 4.387832 4.717550 3.805883 4.764233 4.654450 29 C 4.697800 5.074805 4.347837 5.118541 5.095037 30 C 4.370283 4.385465 3.844169 4.417123 4.637816 31 C 3.680520 3.103679 2.557369 3.122407 3.617489 32 H 3.130247 4.461069 5.222078 6.632730 7.633731 33 H 1.080404 2.863028 3.589618 4.877041 5.918832 34 H 4.372602 2.656770 1.930887 2.491874 3.088194 35 H 4.918776 2.740786 2.164121 1.091901 2.153851 36 H 8.159094 5.768780 5.885691 4.952571 5.662809 37 H 8.603247 6.548582 6.813761 6.306279 7.047982 38 H 10.065375 8.330682 8.550117 8.270619 8.869499 39 H 8.601543 7.280915 6.943132 7.076743 7.226799 40 H 6.842914 5.149006 4.636398 4.618223 4.802235 41 H 4.011844 3.827207 2.732014 3.865218 3.817216 42 H 5.528079 6.121649 5.430623 6.168660 6.058337 43 H 5.016726 5.061875 4.689567 5.088411 5.348847 44 H 2.727286 1.089853 2.184439 2.817563 4.228833 45 H 3.299551 1.089373 2.176968 2.735076 4.180677 46 H 6.067406 4.219745 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771967 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764734 10.297673 6.772065 27 C 4.878536 7.245946 6.567120 10.543408 7.385564 28 C 6.128155 8.532915 7.915704 11.880045 8.763036 29 C 6.575905 8.988718 8.556736 12.921617 9.554517 30 C 5.869211 8.216296 7.963633 12.731317 9.095977 31 C 4.530112 6.858603 6.612026 11.486153 7.766586 32 H 6.769395 7.957482 7.055222 8.848964 7.132065 33 H 5.741946 7.651890 7.229651 11.266992 8.081217 34 H 2.453671 4.203958 3.189463 7.101991 3.792252 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821016 2.742553 2.723922 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870697 4.631868 2.673201 3.401298 40 H 3.782030 4.021506 2.685943 4.591382 2.147494 41 H 4.901567 7.150110 6.297525 9.789716 6.929751 42 H 7.639267 10.054104 9.632430 13.940123 10.624541 43 H 6.509123 8.770626 8.658551 13.618185 9.865807 44 H 3.392227 5.164213 5.014747 9.866634 6.127700 45 H 2.565416 3.951420 3.545402 8.112960 4.480145 46 H 2.769610 4.794704 4.199918 8.596313 5.102750 47 H 2.685561 4.465658 4.390919 9.442401 5.585117 48 H 3.436812 5.699343 5.407596 10.257405 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036389 9.076667 9.033579 7.932801 6.724841 27 C 8.709856 9.618331 9.377314 8.163382 7.079408 28 C 10.089991 11.000038 10.736933 9.502263 8.441030 29 C 10.843782 11.852812 11.716163 10.537006 9.395266 30 C 10.318863 11.426587 11.451798 10.367504 9.138382 31 C 8.964734 10.094996 10.179226 9.145876 7.886348 32 H 7.897546 8.335271 8.060498 7.304390 6.809331 33 H 9.087442 10.043642 10.099974 9.205175 8.157544 34 H 5.115454 6.004627 5.847293 4.733875 3.548339 35 H 6.797511 8.066114 8.394967 7.543247 6.170643 36 H 2.929037 4.246051 5.260264 5.270396 4.274554 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272960 9.067186 8.694531 7.427793 6.444713 42 H 11.920658 12.919037 12.754169 11.554675 10.434265 43 H 11.041192 12.201023 12.310004 11.272550 10.010962 44 H 7.082585 8.235375 8.546628 7.776941 6.547553 45 H 5.411757 6.506772 6.803269 6.090317 4.907062 46 H 6.456050 7.444770 7.324440 6.170485 4.939480 47 H 6.779984 7.937465 8.092189 7.129642 5.816532 48 H 7.837407 8.941971 8.944471 7.836955 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631289 6.456311 7.219601 7.227895 33 H 3.152496 3.658016 4.063058 4.065648 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760880 4.035743 4.987517 5.043781 4.091857 36 H 7.308857 8.321401 9.603040 10.028555 9.212127 37 H 8.334611 9.148329 10.513958 11.153633 10.504634 38 H 10.052098 10.639373 12.022747 12.845425 12.372754 39 H 8.157792 8.204735 9.491533 10.619062 10.590758 40 H 5.910563 6.148751 7.488553 8.492663 8.328200 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489143 5.708232 6.127470 5.420823 46 H 3.319628 3.649806 4.730407 5.436794 5.220572 47 H 4.009145 4.725443 5.636451 5.960560 5.409210 48 H 2.672755 3.194926 3.929413 4.240294 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990307 4.953296 0.000000 35 H 2.825545 7.126417 4.792961 3.492464 0.000000 36 H 7.857265 8.765685 8.580888 5.244054 5.209954 37 H 9.128936 8.357968 9.264561 5.643335 6.806750 38 H 11.025903 9.087062 10.880677 7.026838 8.932866 39 H 9.444525 7.352942 9.478017 5.018033 8.082232 40 H 7.134423 6.451076 7.575033 2.764785 5.631661 41 H 3.363251 5.289466 4.212894 3.180145 4.519883 42 H 3.383837 8.000964 4.830048 6.932881 6.050257 43 H 2.132238 8.015216 4.114576 6.555060 4.560110 44 H 2.794210 5.157316 2.689427 3.641588 2.568123 45 H 4.096457 4.594617 3.789565 2.556012 3.026349 46 H 4.243847 7.403131 6.244651 2.663191 3.059891 47 H 4.431886 8.588542 6.842330 3.894751 2.516295 48 H 3.073290 7.889851 5.746783 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282015 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822753 10.110525 7.366460 5.468170 42 H 11.089899 12.235949 13.916793 11.595898 9.511492 43 H 9.717333 11.142962 13.115230 11.548821 9.243360 44 H 6.059900 7.092719 9.040039 8.291475 6.109592 45 H 4.859904 5.513334 7.323150 6.660713 4.598825 46 H 5.802621 6.887161 8.469308 6.397166 4.059751 47 H 5.352949 6.961967 8.866394 7.548796 5.158604 48 H 6.692617 8.111361 9.929698 8.104558 5.718487 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965371 4.506811 0.000000 45 H 4.571995 7.185127 6.065807 1.770810 0.000000 46 H 3.491028 6.391104 6.054253 4.763601 4.407403 47 H 4.894171 6.874338 5.987933 4.915777 4.826604 48 H 3.557151 5.135887 4.550701 4.420696 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796383364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000019 0.000025 -0.000031 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000004 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000120 0.000000176 -0.000000080 2 9 0.000000231 0.000000627 0.000000300 3 9 0.000000214 0.000000670 0.000000150 4 8 0.000000085 0.000000156 -0.000000087 5 7 0.000000298 -0.000000051 0.000000383 6 7 0.000000170 -0.000000277 0.000000425 7 7 0.000000407 -0.000000076 0.000000679 8 7 -0.000000130 -0.000000021 -0.000000224 9 7 -0.000000470 -0.000001280 -0.000000595 10 6 0.000000249 -0.000000157 0.000000508 11 6 0.000000230 0.000000067 0.000000641 12 6 0.000000177 0.000000195 0.000000309 13 6 -0.000000011 0.000000154 0.000000140 14 6 0.000000031 0.000000407 -0.000000059 15 6 -0.000000081 0.000000451 -0.000000229 16 6 0.000000090 -0.000000017 -0.000000050 17 6 -0.000000191 -0.000000300 -0.000000327 18 6 -0.000000166 -0.000000222 -0.000000239 19 6 -0.000000415 -0.000001137 -0.000000531 20 6 -0.000000251 -0.000000481 -0.000000387 21 6 -0.000000242 -0.000000637 -0.000000248 22 6 -0.000000441 -0.000000874 -0.000000409 23 6 -0.000000293 -0.000000926 -0.000000464 24 6 -0.000000286 -0.000000675 -0.000000465 25 6 -0.000000264 -0.000000547 -0.000000436 26 6 0.000000187 0.000000458 0.000000167 27 6 0.000000141 0.000000470 0.000000132 28 6 0.000000098 0.000000704 0.000000229 29 6 0.000000312 0.000000814 0.000000311 30 6 0.000000276 0.000000820 0.000000348 31 6 0.000000197 0.000000623 0.000000227 32 1 0.000000260 -0.000000429 0.000000574 33 1 0.000000381 0.000000266 0.000000647 34 1 -0.000000117 -0.000000075 -0.000000048 35 1 0.000000038 0.000000363 -0.000000006 36 1 -0.000000222 -0.000000289 -0.000000308 37 1 -0.000000238 -0.000000722 -0.000000289 38 1 -0.000000381 -0.000001068 -0.000000417 39 1 -0.000000321 -0.000000678 -0.000000509 40 1 -0.000000204 -0.000000322 -0.000000345 41 1 0.000000059 0.000000330 0.000000052 42 1 0.000000308 0.000000988 0.000000367 43 1 0.000000341 0.000000951 0.000000429 44 1 0.000000222 0.000000200 0.000000390 45 1 0.000000092 -0.000000079 0.000000225 46 1 -0.000000099 0.000000338 -0.000000307 47 1 -0.000000113 0.000000503 -0.000000370 48 1 -0.000000035 0.000000608 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000064 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 70 DE= -7.41D-11 DEPred=-4.85D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00270 0.00316 0.00380 0.00788 Eigenvalues --- 0.00944 0.01003 0.01220 0.01584 0.01656 Eigenvalues --- 0.01819 0.01901 0.02019 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02220 0.02230 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02327 0.02370 0.02441 Eigenvalues --- 0.02493 0.02500 0.02716 0.03277 0.04406 Eigenvalues --- 0.04675 0.04969 0.05094 0.05424 0.05517 Eigenvalues --- 0.05617 0.06037 0.06662 0.06883 0.07286 Eigenvalues --- 0.07528 0.08447 0.08668 0.09537 0.12694 Eigenvalues --- 0.14924 0.15554 0.15831 0.15945 0.15979 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16028 0.16044 0.16297 0.17488 0.17970 Eigenvalues --- 0.19027 0.19370 0.21304 0.21998 0.22130 Eigenvalues --- 0.22744 0.23090 0.23332 0.23509 0.23828 Eigenvalues --- 0.24153 0.24606 0.24858 0.24978 0.25019 Eigenvalues --- 0.25083 0.25686 0.26027 0.26377 0.26976 Eigenvalues --- 0.28466 0.29537 0.30149 0.30358 0.32031 Eigenvalues --- 0.33133 0.33739 0.34084 0.34568 0.34692 Eigenvalues --- 0.34766 0.34966 0.35046 0.35473 0.35530 Eigenvalues --- 0.35545 0.35573 0.35594 0.35605 0.35781 Eigenvalues --- 0.35958 0.36035 0.36267 0.36353 0.37859 Eigenvalues --- 0.38970 0.40246 0.40848 0.42741 0.42882 Eigenvalues --- 0.43432 0.43647 0.45881 0.46115 0.46369 Eigenvalues --- 0.47049 0.47318 0.47839 0.47916 0.48168 Eigenvalues --- 0.48557 0.49113 0.50824 0.51245 0.52076 Eigenvalues --- 0.52803 0.53607 0.53956 0.56067 0.59893 Eigenvalues --- 0.64835 0.67244 1.29778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.19018693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44756002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -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=-3.842581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927237 6.670270 2 9 0 -1.999774 10.814003 2.821652 3 9 0 2.357975 9.390855 -0.063541 4 8 0 1.085905 8.421941 4.459192 5 7 0 1.126937 11.191999 5.092785 6 7 0 2.131423 10.913681 5.954332 7 7 0 2.718926 12.602289 4.576992 8 7 0 -0.490008 7.382044 6.489539 9 7 0 3.765254 4.253789 11.995107 10 6 0 3.058287 11.782551 5.605676 11 6 0 1.499074 12.197933 4.282329 12 6 0 -0.103078 10.428066 5.111497 13 6 0 -0.055683 9.191847 4.174607 14 6 0 -1.349061 8.335764 4.370752 15 6 0 -1.361845 7.112880 3.442859 16 6 0 -1.474886 7.878245 5.800915 17 6 0 -2.192356 7.232009 8.032913 18 6 0 -0.872896 7.015624 7.765425 19 6 0 2.983657 4.723252 11.282523 20 6 0 0.122259 6.433588 8.683383 21 6 0 -0.113993 6.374882 10.060926 22 6 0 0.817818 5.813012 10.915497 23 6 0 2.013641 5.304252 10.400064 24 6 0 2.264850 5.365394 9.027005 25 6 0 1.324012 5.926435 8.180246 26 6 0 0.064273 9.651571 2.725017 27 6 0 1.173746 9.302374 1.959467 28 6 0 1.274964 9.743781 0.651896 29 6 0 0.308091 10.531842 0.054440 30 6 0 -0.803971 10.887755 0.806877 31 6 0 -0.902302 10.445336 2.112535 32 1 0 4.010791 11.832228 6.114262 33 1 0 0.857152 12.599583 3.511689 34 1 0 0.928653 7.988710 5.319972 35 1 0 -2.207874 8.968130 4.136657 36 1 0 -2.742485 7.007080 8.933746 37 1 0 -1.027129 6.786543 10.475313 38 1 0 0.628413 5.773441 11.981761 39 1 0 3.192808 4.971529 8.629106 40 1 0 1.513723 5.969041 7.115021 41 1 0 1.952152 8.688717 2.391532 42 1 0 0.426745 10.856160 -0.972139 43 1 0 -1.595475 11.502525 0.395472 44 1 0 -0.928315 11.083141 4.832859 45 1 0 -0.246537 10.104533 6.141779 46 1 0 -0.476001 6.499789 3.616233 47 1 0 -2.249494 6.504267 3.627350 48 1 0 -1.371575 7.421362 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909031 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651224 4.233782 4.797090 0.000000 5 N 5.475623 3.882943 5.598864 2.841891 0.000000 6 N 5.959757 5.185596 6.211693 3.088255 1.352301 7 N 7.659752 5.342781 5.654922 4.489537 2.188467 8 N 2.551626 5.245105 7.422210 2.772579 4.368202 9 N 9.343159 12.665869 13.182598 9.019003 10.136149 10 C 7.239559 5.854302 6.192792 4.061824 2.083728 11 C 6.630892 4.036183 5.244424 3.802644 1.344332 12 C 4.115635 2.998298 5.823539 2.421512 1.448061 13 C 4.044341 2.870778 4.881317 1.406047 2.498450 14 C 2.846417 2.994129 5.875227 2.438096 3.848374 15 C 3.699369 3.806726 5.596524 2.956021 5.055246 16 C 1.735503 4.215470 7.167333 2.941679 4.272224 17 C 1.718857 6.326532 9.535130 4.993437 5.945046 18 C 2.540488 6.335490 8.796191 4.092164 5.346443 19 C 8.188876 11.555006 12.284591 7.989969 9.143575 20 C 3.985441 7.619117 9.500134 4.767174 6.045184 21 C 4.700882 8.698796 10.849496 6.083554 7.030430 22 C 6.073392 9.922654 11.649564 6.968663 7.933035 23 C 6.759394 10.192996 11.238591 6.773081 7.976153 24 C 6.291686 9.294125 9.942386 5.621148 7.121957 25 C 4.977411 7.978120 9.001739 4.486701 6.107162 26 C 5.270912 2.370839 3.620097 2.358619 3.018029 27 C 6.426842 3.619339 2.345802 2.651699 3.659311 28 C 7.588980 4.071502 1.345110 4.034663 4.673408 29 C 7.831948 3.614321 2.348999 4.945556 5.146964 30 C 6.918265 2.344078 3.605030 4.794922 4.710624 31 C 5.604874 1.357648 4.059144 3.681562 3.682012 32 H 8.023430 6.928561 6.845244 4.787930 3.125688 33 H 6.819212 3.438964 5.032959 4.289847 2.133997 34 H 4.132137 4.774889 5.743795 0.976401 3.217451 35 H 2.844802 2.275915 6.218307 3.354301 4.120769 36 H 2.454508 7.238921 10.613588 6.056404 6.873060 37 H 4.424727 8.703160 11.371404 6.582792 7.281459 38 H 6.770793 10.780641 12.695132 7.988297 8.778797 39 H 7.115425 9.737757 9.787211 5.807973 7.447659 40 H 4.918463 7.365550 7.997083 3.640490 5.614119 41 H 6.570814 4.507722 2.585551 2.257603 3.774145 42 H 8.863672 4.503623 2.588884 5.988261 6.114438 43 H 7.352689 2.554187 4.505509 5.761390 5.438079 44 H 4.186816 2.294648 6.135004 3.358377 2.074481 45 H 3.531388 3.821051 6.767482 2.727199 2.041911 46 H 4.197081 4.643887 5.470870 2.616257 5.173631 47 H 3.436893 4.391507 6.571441 3.936283 5.960085 48 H 4.593307 3.476446 4.882483 3.361013 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430666 6.419194 0.000000 9 N 9.138628 11.216982 7.629188 0.000000 10 C 1.317411 1.358428 5.721544 9.899842 0.000000 11 C 2.201082 1.318472 5.658711 11.301855 2.086848 12 C 2.437045 3.602312 3.365555 10.023461 3.474633 13 C 3.303872 4.414916 2.970343 10.007207 4.296105 14 C 4.611633 5.898669 2.477259 10.047364 5.729756 15 C 5.740776 6.933438 3.180379 10.373162 6.783891 16 C 4.716235 6.434488 1.300155 8.886156 5.985932 17 C 6.047335 8.056301 2.302716 7.749961 7.359902 18 C 5.244124 7.367368 1.381576 6.857869 6.545404 19 C 8.212023 10.349563 6.489085 1.157180 9.059021 20 C 5.617445 7.852261 2.467264 5.384279 6.834029 21 C 6.519716 8.768099 3.729687 4.825831 7.691261 22 C 7.235713 9.480778 4.874564 3.504870 8.297548 23 C 7.158498 9.363062 5.087011 2.591483 8.126857 24 C 6.343707 8.507729 4.253805 3.506638 7.315391 25 C 5.520800 7.713381 2.875405 4.828103 6.627987 26 C 4.036646 4.379924 4.430531 11.347593 4.669410 27 C 4.412755 4.486475 5.193968 11.529015 4.795583 28 C 5.497092 5.065814 6.539954 12.845621 5.645951 29 C 6.187008 5.527419 7.208931 13.926430 6.320133 30 C 5.925665 5.437297 6.684402 13.786363 6.224642 31 C 4.917545 4.882549 5.358350 12.561313 5.447609 32 H 2.097935 2.150607 6.340517 9.595695 1.080922 33 H 3.229944 2.145013 6.156715 12.250621 3.146001 34 H 3.225605 5.004219 1.936112 8.158025 4.360069 35 H 5.091032 6.137944 3.317045 10.938853 6.149100 36 H 6.920507 8.950680 3.344906 7.700858 8.217672 37 H 6.888322 9.090985 4.065650 5.629525 8.084805 38 H 8.062940 10.287565 5.831206 3.485583 9.092202 39 H 6.602281 8.652900 4.894023 3.488956 7.453136 40 H 5.116465 7.203755 2.530364 5.641518 6.201669 41 H 4.204302 4.547552 4.946231 10.732408 4.596311 42 H 7.133389 6.252673 8.281700 14.929381 7.144989 43 H 6.718440 6.108080 7.438956 14.691260 6.991576 44 H 3.263191 3.959248 4.078580 10.952964 4.120609 45 H 2.518839 4.181066 2.755387 9.197126 3.744998 46 H 5.634520 6.954935 3.005738 9.655998 6.660079 47 H 6.637033 7.922934 3.472523 10.548043 7.742518 48 H 6.093256 6.951990 4.187403 11.338432 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551853 0.000000 14 C 4.799588 2.545369 1.563387 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459876 2.976364 2.526769 1.506824 2.481731 17 C 7.235602 4.807757 4.826268 3.916738 4.666105 18 C 6.679411 4.390981 4.277588 3.673324 4.351219 19 C 10.347829 8.952899 8.929076 8.921618 9.276532 20 C 7.381908 5.363301 5.288546 4.937797 5.488815 21 C 8.360747 6.397286 6.525906 6.143983 6.774997 22 C 9.232023 7.472161 7.590727 7.341208 7.891826 23 C 9.231159 7.661782 7.625733 7.539922 7.941520 24 C 8.353559 6.824144 6.600938 6.600314 6.883990 25 C 7.386209 5.631917 5.348983 5.240461 5.573537 26 C 3.311772 2.515201 1.525466 2.537185 2.999010 27 C 3.726364 3.582284 2.535855 3.621214 3.663818 28 C 4.387839 4.717551 3.805883 4.764233 4.654447 29 C 4.697802 5.074806 4.347838 5.118541 5.095034 30 C 4.370280 4.385466 3.844170 4.417124 4.637812 31 C 3.680518 3.103680 2.557370 3.122409 3.617487 32 H 3.130247 4.461069 5.222077 6.632730 7.633732 33 H 1.080404 2.863026 3.589623 4.877040 5.918834 34 H 4.372601 2.656762 1.930885 2.491876 3.088205 35 H 4.918771 2.740782 2.164120 1.091901 2.153851 36 H 8.159133 5.768813 5.885704 4.952569 5.662791 37 H 8.603365 6.548670 6.813816 6.306297 7.047974 38 H 10.065455 8.330734 8.550154 8.270632 8.869502 39 H 8.601401 7.280812 6.943078 7.076738 7.226853 40 H 6.842766 5.148888 4.636329 4.618216 4.802294 41 H 4.011856 3.827207 2.732013 3.865216 3.817215 42 H 5.528081 6.121650 5.430623 6.168660 6.058334 43 H 5.016720 5.061877 4.689568 5.088413 5.348844 44 H 2.727282 1.089852 2.184439 2.817561 4.228832 45 H 3.299551 1.089373 2.176967 2.735076 4.180678 46 H 6.067409 4.219745 2.781299 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833550 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027721 2.501161 3.716936 1.398888 22 C 5.973327 4.402725 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452833 2.418638 25 C 4.159881 3.753808 2.486928 3.718359 1.398057 26 C 3.869734 6.254631 5.764739 10.297671 6.772068 27 C 4.878536 7.245951 6.567124 10.543411 7.385568 28 C 6.128156 8.532919 7.915708 11.880049 8.763041 29 C 6.575907 8.988724 8.556741 12.921619 9.554521 30 C 5.869215 8.216306 7.963639 12.731315 9.095980 31 C 4.530117 6.858614 6.612032 11.486149 7.766589 32 H 6.769404 7.957529 7.055240 8.848924 7.132067 33 H 5.741950 7.651916 7.229657 11.266964 8.081212 34 H 2.453672 4.203967 3.189470 7.101991 3.792257 35 H 2.120112 4.265579 4.331559 9.799714 5.703169 36 H 3.490038 1.079229 2.204634 6.597069 2.932291 37 H 4.821027 2.742537 2.723923 4.582048 2.157935 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782025 4.021521 2.685946 4.591380 2.147495 41 H 4.901565 7.150113 6.297528 9.789721 6.929755 42 H 7.639269 10.054109 9.632435 13.940126 10.624545 43 H 6.509129 8.770637 8.658557 13.618182 9.865809 44 H 3.392231 5.164238 5.014749 9.866604 6.127690 45 H 2.565422 3.951454 3.545407 8.112927 4.480134 46 H 2.769611 4.794693 4.199930 8.596356 5.102775 47 H 2.685557 4.465631 4.390920 9.442434 5.585130 48 H 3.436812 5.699330 5.407602 10.257439 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036419 9.076692 9.033579 7.932774 6.724812 27 C 8.709886 9.618358 9.377317 8.163358 7.079381 28 C 10.090021 11.000065 10.736937 9.502242 8.441006 29 C 10.843811 11.852837 11.716165 10.536983 9.395243 30 C 10.318891 11.426610 11.451798 10.367480 9.138357 31 C 8.964762 10.095018 10.179224 9.145850 7.886321 32 H 7.897634 8.335341 8.060470 7.304268 6.809219 33 H 9.087493 10.043679 10.099952 9.205098 8.157468 34 H 5.115486 6.004653 5.847294 4.733847 3.548303 35 H 6.797517 8.066118 8.394966 7.543240 6.170635 36 H 2.929024 4.246044 5.260270 5.270411 4.274570 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272992 9.067215 8.694536 7.427770 6.444685 42 H 11.920687 12.919063 12.754172 11.554654 10.434243 43 H 11.041219 12.201044 12.310002 11.272526 10.010938 44 H 7.082620 8.235395 8.546603 7.776876 6.547487 45 H 5.411800 6.506796 6.803241 6.090241 4.906982 46 H 6.456061 7.444790 7.324479 6.170541 4.939534 47 H 6.779971 7.937464 8.092219 7.129699 5.816588 48 H 7.837414 8.941985 8.944501 7.836997 6.554120 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640679 5.631280 6.456300 7.219587 7.227884 33 H 3.152505 3.658034 4.063076 4.065660 3.606341 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987520 5.043785 4.091862 36 H 7.308867 8.321407 9.603044 10.028561 9.212137 37 H 8.334664 9.148382 10.514010 11.153684 10.504684 38 H 10.052136 10.639414 12.022789 12.845465 12.372791 39 H 8.157743 8.204688 9.491490 10.619019 10.590714 40 H 5.910504 6.148693 7.488501 8.492615 8.328153 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966480 4.032638 45 H 3.460641 4.489142 5.708232 6.127471 5.420825 46 H 3.319622 3.649798 4.730397 5.436784 5.220564 47 H 4.009145 4.725442 5.636451 5.960560 5.409211 48 H 2.672756 3.194929 3.929415 4.240292 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990301 4.953297 0.000000 35 H 2.825549 7.126414 4.792955 3.492463 0.000000 36 H 7.857277 8.765745 8.580920 5.244064 5.209951 37 H 9.128987 8.358130 9.264664 5.643388 6.806764 38 H 11.025939 9.087184 10.880747 7.026877 8.932873 39 H 9.444479 7.352735 9.477892 5.017982 8.082220 40 H 7.134372 6.450878 7.574904 2.764701 5.631649 41 H 3.363251 5.289460 4.212915 3.180144 4.519884 42 H 3.383837 8.000949 4.830060 6.932881 6.050262 43 H 2.132238 8.015203 4.114574 6.555060 4.560115 44 H 2.794215 5.157315 2.689421 3.641580 2.568119 45 H 4.096460 4.594620 3.789562 2.556001 3.026345 46 H 4.243841 7.403132 6.244655 2.663206 3.059891 47 H 4.431886 8.588543 6.842332 3.894760 2.516296 48 H 3.073286 7.889853 5.746787 3.763180 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709057 2.456946 0.000000 39 H 6.282035 4.950820 4.296449 0.000000 40 H 4.743478 4.291363 4.950474 2.471196 0.000000 41 H 8.226061 8.822805 10.110569 7.366413 5.468108 42 H 11.089905 12.235999 13.916832 11.595856 9.511446 43 H 9.717344 11.143011 13.115265 11.548778 9.243316 44 H 6.059930 7.092799 9.040083 8.291377 6.109486 45 H 4.859944 5.513429 7.323202 6.660601 4.598696 46 H 5.802606 6.887158 8.469320 6.397237 4.059829 47 H 5.352915 6.961929 8.866377 7.548874 5.158693 48 H 6.692598 8.111358 9.929707 8.104610 5.718540 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965376 4.506816 0.000000 45 H 4.571993 7.185128 6.065810 1.770809 0.000000 46 H 3.491020 6.391093 6.054245 4.763599 4.407404 47 H 4.894169 6.874338 5.987934 4.915775 4.826603 48 H 3.557157 5.135885 4.550695 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793372474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000019 -0.000022 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000019 0.000000105 -0.000000224 2 9 0.000000368 0.000000504 0.000000312 3 9 0.000000209 0.000000677 0.000000102 4 8 -0.000000029 -0.000000014 0.000000254 5 7 0.000000034 0.000000210 0.000000102 6 7 0.000000268 0.000000105 0.000000564 7 7 0.000000105 0.000000184 0.000000779 8 7 -0.000000220 -0.000000133 -0.000000146 9 7 -0.000000687 -0.000001156 -0.000000814 10 6 0.000000483 -0.000000815 0.000000542 11 6 0.000000444 -0.000000116 0.000000709 12 6 0.000000145 -0.000000321 0.000000241 13 6 0.000000132 0.000000811 0.000000038 14 6 -0.000000011 0.000000050 0.000000110 15 6 0.000000117 0.000000623 -0.000000125 16 6 -0.000000133 0.000000231 -0.000000100 17 6 -0.000000391 -0.000000159 -0.000000227 18 6 0.000000027 -0.000000201 -0.000000624 19 6 0.000000017 -0.000001382 -0.000000128 20 6 -0.000000236 -0.000000554 0.000000024 21 6 -0.000000298 -0.000000555 -0.000000567 22 6 -0.000000152 -0.000001001 -0.000000486 23 6 -0.000000649 -0.000000747 -0.000000449 24 6 -0.000000419 -0.000000618 -0.000000598 25 6 -0.000000198 -0.000000675 -0.000000435 26 6 -0.000000055 0.000000424 0.000000223 27 6 0.000000312 0.000000433 -0.000000056 28 6 0.000000106 0.000000636 0.000000495 29 6 0.000000248 0.000000885 0.000000150 30 6 0.000000427 0.000000786 0.000000279 31 6 0.000000078 0.000000667 0.000000532 32 1 0.000000310 -0.000000312 0.000000557 33 1 0.000000371 0.000000260 0.000000593 34 1 0.000000064 -0.000000082 -0.000000151 35 1 -0.000000090 0.000000394 -0.000000075 36 1 -0.000000076 -0.000000359 -0.000000246 37 1 -0.000000264 -0.000000596 -0.000000321 38 1 -0.000000321 -0.000001041 -0.000000371 39 1 -0.000000316 -0.000000757 -0.000000465 40 1 -0.000000294 -0.000000289 -0.000000401 41 1 0.000000051 0.000000384 0.000000030 42 1 0.000000293 0.000000985 0.000000399 43 1 0.000000308 0.000000946 0.000000434 44 1 0.000000180 0.000000233 0.000000269 45 1 0.000000144 -0.000000009 0.000000274 46 1 -0.000000195 0.000000340 -0.000000380 47 1 -0.000000188 0.000000436 -0.000000378 48 1 -0.000000001 0.000000585 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000440 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 0.000000084 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -2.91D-11 DEPred=-3.84D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00290 0.00317 0.00382 0.00789 Eigenvalues --- 0.00972 0.01022 0.01226 0.01579 0.01657 Eigenvalues --- 0.01819 0.01901 0.02020 0.02109 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02235 0.02241 0.02256 0.02263 0.02274 Eigenvalues --- 0.02289 0.02299 0.02327 0.02367 0.02441 Eigenvalues --- 0.02491 0.02500 0.02712 0.03281 0.04379 Eigenvalues --- 0.04671 0.04961 0.05100 0.05409 0.05521 Eigenvalues --- 0.05617 0.06037 0.06657 0.06879 0.07370 Eigenvalues --- 0.07505 0.08441 0.08685 0.09518 0.12684 Eigenvalues --- 0.14981 0.15600 0.15821 0.15943 0.15978 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16028 0.16051 0.16303 0.17454 0.18017 Eigenvalues --- 0.19016 0.19326 0.21300 0.21980 0.22114 Eigenvalues --- 0.22761 0.23096 0.23291 0.23511 0.23837 Eigenvalues --- 0.24136 0.24613 0.24855 0.24981 0.25020 Eigenvalues --- 0.25093 0.25658 0.25959 0.26394 0.26754 Eigenvalues --- 0.28447 0.29545 0.30157 0.30362 0.31989 Eigenvalues --- 0.33157 0.33782 0.34012 0.34573 0.34695 Eigenvalues --- 0.34765 0.34960 0.35044 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35597 0.35605 0.35781 Eigenvalues --- 0.35958 0.36022 0.36267 0.36327 0.38234 Eigenvalues --- 0.38915 0.40258 0.40934 0.42766 0.42899 Eigenvalues --- 0.43321 0.43537 0.46011 0.46108 0.46370 Eigenvalues --- 0.47047 0.47330 0.47863 0.47964 0.48223 Eigenvalues --- 0.48583 0.49261 0.50871 0.51394 0.52280 Eigenvalues --- 0.52829 0.53812 0.54342 0.56055 0.59972 Eigenvalues --- 0.64599 0.67171 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.94531991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53644496D-03 Quartic linear search produced a step of -0.26267. 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 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 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2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 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0.00000 0.00281 D83 0.00777 -0.00000 0.00000 -0.00000 0.00000 0.00777 D84 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D87 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00395 -0.00000 -0.00000 -0.00000 -0.00000 0.00395 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.380908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927244 6.670271 2 9 0 -1.999776 10.813998 2.821652 3 9 0 2.357979 9.390862 -0.063539 4 8 0 1.085907 8.421945 4.459195 5 7 0 1.126930 11.192003 5.092788 6 7 0 2.131415 10.913686 5.954337 7 7 0 2.718918 12.602294 4.576996 8 7 0 -0.490008 7.382040 6.489537 9 7 0 3.765252 4.253781 11.995103 10 6 0 3.058280 11.782556 5.605680 11 6 0 1.499068 12.197936 4.282331 12 6 0 -0.103083 10.428066 5.111497 13 6 0 -0.055683 9.191848 4.174607 14 6 0 -1.349059 8.335760 4.370750 15 6 0 -1.361835 7.112875 3.442859 16 6 0 -1.474885 7.878243 5.800913 17 6 0 -2.192353 7.232017 8.032914 18 6 0 -0.872895 7.015625 7.765424 19 6 0 2.983655 4.723246 11.282520 20 6 0 0.122259 6.433587 8.683381 21 6 0 -0.113983 6.374902 10.060927 22 6 0 0.817827 5.813029 10.915498 23 6 0 2.013639 5.304247 10.400061 24 6 0 2.264838 5.365368 9.027000 25 6 0 1.324002 5.926412 8.180241 26 6 0 0.064274 9.651571 2.725018 27 6 0 1.173749 9.302378 1.959469 28 6 0 1.274967 9.743785 0.651898 29 6 0 0.308092 10.531843 0.054441 30 6 0 -0.803972 10.887753 0.806878 31 6 0 -0.902303 10.445335 2.112535 32 1 0 4.010783 11.832235 6.114268 33 1 0 0.857146 12.599586 3.511690 34 1 0 0.928654 7.988711 5.319973 35 1 0 -2.207874 8.968123 4.136651 36 1 0 -2.742480 7.007090 8.933749 37 1 0 -1.027110 6.786582 10.475315 38 1 0 0.628431 5.773476 11.981764 39 1 0 3.192788 4.971486 8.629098 40 1 0 1.513704 5.969003 7.115014 41 1 0 1.952156 8.688723 2.391534 42 1 0 0.426746 10.856162 -0.972138 43 1 0 -1.595477 11.502521 0.395472 44 1 0 -0.928321 11.083139 4.832857 45 1 0 -0.246543 10.104534 6.141779 46 1 0 -0.475990 6.499787 3.616237 47 1 0 -2.249483 6.504260 3.627346 48 1 0 -1.371560 7.421356 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475613 3.882941 5.598865 2.841891 0.000000 6 N 5.959747 5.185595 6.211695 3.088254 1.352301 7 N 7.659742 5.342781 5.654922 4.489535 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368205 9 N 9.343159 12.665868 13.182597 9.019001 10.136154 10 C 7.239550 5.854301 6.192792 4.061821 2.083728 11 C 6.630883 4.036183 5.244424 3.802643 1.344331 12 C 4.115626 2.998296 5.823540 2.421512 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875227 2.438096 3.848374 15 C 3.699376 3.806728 5.596523 2.956019 5.055245 16 C 1.735503 4.215467 7.167333 2.941679 4.272223 17 C 1.718857 6.326526 9.535129 4.993435 5.945038 18 C 2.540488 6.335486 8.796190 4.092162 5.346440 19 C 8.188876 11.555005 12.284591 7.989968 9.143579 20 C 3.985441 7.619115 9.500133 4.767173 6.045184 21 C 4.700882 8.698787 10.849489 6.083545 7.030415 22 C 6.073392 9.922647 11.649558 6.968655 7.933023 23 C 6.759394 10.192995 11.238590 6.773080 7.976157 24 C 6.291685 9.294129 9.942392 5.621154 7.121975 25 C 4.977410 7.978125 9.001745 4.486709 6.107181 26 C 5.270909 2.370839 3.620097 2.358620 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659312 28 C 7.588978 4.071502 1.345110 4.034664 4.673409 29 C 7.831945 3.614321 2.348999 4.945556 5.146964 30 C 6.918261 2.344078 3.605030 4.794922 4.710623 31 C 5.604870 1.357647 4.059144 3.681562 3.682011 32 H 8.023421 6.928560 6.845243 4.787927 3.125689 33 H 6.819204 3.438965 5.032958 4.289846 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217453 35 H 2.844802 2.275914 6.218305 3.354301 4.120771 36 H 2.454509 7.238915 10.613588 6.056402 6.873050 37 H 4.424728 8.703145 11.371391 6.582777 7.281430 38 H 6.770794 10.780630 12.695122 7.988286 8.778777 39 H 7.115424 9.737766 9.787222 5.807986 7.447690 40 H 4.918461 7.365560 7.997095 3.640509 5.614154 41 H 6.570814 4.507722 2.585551 2.257604 3.774146 42 H 8.863670 4.503623 2.588884 5.988262 6.114439 43 H 7.352683 2.554187 4.505509 5.761390 5.438078 44 H 4.186807 2.294645 6.135003 3.358377 2.074481 45 H 3.531378 3.821048 6.767483 2.727199 2.041911 46 H 4.197087 4.643889 5.470872 2.616256 5.173630 47 H 3.436905 4.391508 6.571439 3.936282 5.960085 48 H 4.593314 3.476451 4.882479 3.361010 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430669 6.419196 0.000000 9 N 9.138633 11.216987 7.629188 0.000000 10 C 1.317411 1.358429 5.721546 9.899848 0.000000 11 C 2.201082 1.318472 5.658713 11.301860 2.086848 12 C 2.437046 3.602312 3.365558 10.023465 3.474633 13 C 3.303871 4.414915 2.970343 10.007207 4.296103 14 C 4.611632 5.898669 2.477258 10.047362 5.729755 15 C 5.740774 6.933437 3.180374 10.373154 6.783888 16 C 4.716234 6.434487 1.300155 8.886156 5.985930 17 C 6.047326 8.056292 2.302716 7.749961 7.359892 18 C 5.244121 7.367365 1.381576 6.857869 6.545400 19 C 8.212028 10.349567 6.489084 1.157180 9.059026 20 C 5.617445 7.852260 2.467263 5.384278 6.834027 21 C 6.519698 8.768080 3.729685 4.825832 7.691241 22 C 7.235699 9.480763 4.874563 3.504871 8.297532 23 C 7.158502 9.363065 5.087010 2.591483 8.126859 24 C 6.343729 8.507750 4.253806 3.506637 7.315413 25 C 5.520822 7.713402 2.875407 4.828102 6.628009 26 C 4.036645 4.379923 4.430531 11.347592 4.669409 27 C 4.412756 4.486474 5.193968 11.529014 4.795581 28 C 5.497093 5.065814 6.539954 12.845620 5.645950 29 C 6.187009 5.527419 7.208930 13.926429 6.320132 30 C 5.925665 5.437297 6.684401 13.786362 6.224642 31 C 4.917544 4.882549 5.358349 12.561312 5.447608 32 H 2.097935 2.150607 6.340519 9.595701 1.080922 33 H 3.229944 2.145013 6.156718 12.250626 3.146001 34 H 3.225606 5.004219 1.936113 8.158024 4.360068 35 H 5.091034 6.137946 3.317045 10.938853 6.149101 36 H 6.920495 8.950669 3.344906 7.700856 8.217660 37 H 6.888289 9.090952 4.065646 5.629526 8.084770 38 H 8.062915 10.287540 5.831204 3.485584 9.092175 39 H 6.602318 8.652936 4.894025 3.488955 7.453175 40 H 5.116506 7.203792 2.530367 5.641518 6.201709 41 H 4.204302 4.547550 4.946231 10.732407 4.596308 42 H 7.133390 6.252673 8.281699 14.929380 7.144989 43 H 6.718439 6.108081 7.438955 14.691259 6.991576 44 H 3.263192 3.959249 4.078583 10.952969 4.120610 45 H 2.518839 4.181066 2.755392 9.197131 3.744998 46 H 5.634517 6.954933 3.005731 9.655987 6.660075 47 H 6.637032 7.922933 3.472518 10.548035 7.742516 48 H 6.093254 6.951988 4.187398 11.338423 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481731 17 C 7.235594 4.807750 4.826264 3.916738 4.666108 18 C 6.679408 4.390979 4.277586 3.673323 4.351217 19 C 10.347833 8.952902 8.929076 8.921616 9.276524 20 C 7.381908 5.363301 5.288545 4.937796 5.488811 21 C 8.360731 6.397274 6.525897 6.143980 6.774995 22 C 9.232011 7.472153 7.590720 7.341205 7.891822 23 C 9.231162 7.661785 7.625733 7.539920 7.941513 24 C 8.353578 6.824157 6.600945 6.600313 6.883979 25 C 7.386228 5.631931 5.348990 5.240461 5.573527 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726363 3.582284 2.535855 3.621214 3.663817 28 C 4.387838 4.717551 3.805883 4.764232 4.654446 29 C 4.697802 5.074805 4.347838 5.118540 5.095034 30 C 4.370280 4.385465 3.844169 4.417123 4.637814 31 C 3.680517 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222076 6.632730 7.633729 33 H 1.080404 2.863026 3.589623 4.877042 5.918835 34 H 4.372602 2.656765 1.930886 2.491876 3.088201 35 H 4.918773 2.740785 2.164121 1.091901 2.153851 36 H 8.159123 5.768804 5.885701 4.952570 5.662795 37 H 8.603335 6.548647 6.813802 6.306292 7.047975 38 H 10.065434 8.330720 8.550144 8.270628 8.869501 39 H 8.601433 7.280834 6.943090 7.076739 7.226840 40 H 6.842800 5.148915 4.636344 4.618217 4.802279 41 H 4.011855 3.827208 2.732014 3.865216 3.817213 42 H 5.528081 6.121650 5.430623 6.168659 6.058334 43 H 5.016720 5.061875 4.689567 5.088412 5.348846 44 H 2.727282 1.089852 2.184439 2.817561 4.228832 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067408 4.219744 2.781300 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297671 6.772066 27 C 4.878536 7.245949 6.567123 10.543410 7.385567 28 C 6.128155 8.532917 7.915707 11.880048 8.763039 29 C 6.575906 8.988721 8.556739 12.921618 9.554520 30 C 5.869213 8.216302 7.963636 12.731314 9.095978 31 C 4.530115 6.858610 6.612029 11.486148 7.766587 32 H 6.769402 7.957520 7.055237 8.848930 7.132066 33 H 5.741950 7.651909 7.229655 11.266968 8.081212 34 H 2.453673 4.203965 3.189468 7.101990 3.792255 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821023 2.742541 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782026 4.021517 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789721 6.929754 42 H 7.639268 10.054107 9.632433 13.940125 10.624544 43 H 6.509126 8.770632 8.658554 13.618181 9.865807 44 H 3.392229 5.164231 5.014748 9.866609 6.127691 45 H 2.565421 3.951446 3.545405 8.112932 4.480135 46 H 2.769611 4.794695 4.199926 8.596345 5.102767 47 H 2.685558 4.465638 4.390920 9.442427 5.585127 48 H 3.436812 5.699333 5.407600 10.257430 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036411 9.076685 9.033578 7.932779 6.724818 27 C 8.709879 9.618352 9.377316 8.163364 7.079387 28 C 10.090013 11.000058 10.736936 9.502247 8.441012 29 C 10.843803 11.852830 11.716164 10.536988 9.395248 30 C 10.318883 11.426603 11.451796 10.367485 9.138362 31 C 8.964753 10.095011 10.179223 9.145855 7.886327 32 H 7.897613 8.335323 8.060474 7.304293 6.809243 33 H 9.087479 10.043668 10.099955 9.205114 8.157485 34 H 5.115478 6.004646 5.847293 4.733853 3.548311 35 H 6.797515 8.066117 8.394966 7.543242 6.170637 36 H 2.929026 4.246045 5.260268 5.270407 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067208 8.694536 7.427776 6.444692 42 H 11.920679 12.919056 12.754171 11.554659 10.434248 43 H 11.041210 12.201037 12.310001 11.272531 10.010943 44 H 7.082610 8.235388 8.546607 7.776889 6.547501 45 H 5.411788 6.506788 6.803245 6.090257 4.906999 46 H 6.456057 7.444784 7.324468 6.170527 4.939520 47 H 6.779974 7.937464 8.092212 7.129686 5.816575 48 H 7.837411 8.941981 8.944493 7.836985 6.554109 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640677 5.631278 6.456299 7.219587 7.227884 33 H 3.152505 3.658033 4.063075 4.065660 3.606341 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760881 4.035743 4.987517 5.043783 4.091859 36 H 7.308864 8.321405 9.603043 10.028558 9.212133 37 H 8.334650 9.148369 10.513996 11.153670 10.504670 38 H 10.052126 10.639404 12.022779 12.845455 12.372780 39 H 8.157754 8.204699 9.491500 10.619029 10.590724 40 H 5.910517 6.148707 7.488513 8.492626 8.328163 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966478 4.032635 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319624 3.649799 4.730399 5.436787 5.220567 47 H 4.009144 4.725441 5.636449 5.960559 5.409211 48 H 2.672756 3.194926 3.929412 4.240292 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990301 4.953298 0.000000 35 H 2.825547 7.126415 4.792958 3.492464 0.000000 36 H 7.857273 8.765733 8.580911 5.244062 5.209952 37 H 9.128973 8.358093 9.264638 5.643375 6.806760 38 H 11.025928 9.087155 10.880728 7.026867 8.932871 39 H 9.444489 7.352779 9.477921 5.017993 8.082223 40 H 7.134383 6.450921 7.574934 2.764720 5.631652 41 H 3.363251 5.289458 4.212914 3.180145 4.519883 42 H 3.383837 8.000949 4.830060 6.932881 6.050259 43 H 2.132238 8.015203 4.114575 6.555060 4.560113 44 H 2.794212 5.157317 2.689421 3.641583 2.568121 45 H 4.096458 4.594620 3.789562 2.556005 3.026348 46 H 4.243844 7.403128 6.244656 2.663201 3.059891 47 H 4.431886 8.588540 6.842333 3.894757 2.516296 48 H 3.073288 7.889848 5.746788 3.763175 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743472 4.291363 4.950474 2.471197 0.000000 41 H 8.226060 8.822793 10.110559 7.366425 5.468123 42 H 11.089902 12.235986 13.916822 11.595867 9.511457 43 H 9.717340 11.142996 13.115254 11.548787 9.243326 44 H 6.059923 7.092778 9.040070 8.291398 6.109510 45 H 4.859934 5.513404 7.323187 6.660625 4.598725 46 H 5.802609 6.887158 8.469316 6.397219 4.059810 47 H 5.352924 6.961938 8.866382 7.548856 5.158672 48 H 6.692603 8.111358 9.929704 8.104597 5.718526 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506813 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491021 6.391097 6.054249 4.763600 4.407404 47 H 4.894167 6.874336 5.987934 4.915776 4.826604 48 H 3.557152 5.135885 4.550698 4.420695 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795853505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000004 0.000000084 -0.000000191 2 9 0.000000234 0.000000583 0.000000314 3 9 0.000000146 0.000000701 0.000000179 4 8 -0.000000057 0.000000106 0.000000075 5 7 0.000000230 -0.000000011 0.000000376 6 7 0.000000206 -0.000000192 0.000000394 7 7 0.000000293 -0.000000029 0.000000610 8 7 -0.000000060 -0.000000127 -0.000000085 9 7 -0.000000432 -0.000001313 -0.000000559 10 6 0.000000219 -0.000000356 0.000000646 11 6 0.000000389 0.000000137 0.000000626 12 6 0.000000141 -0.000000003 0.000000318 13 6 0.000000195 0.000000370 0.000000080 14 6 -0.000000011 0.000000218 -0.000000008 15 6 0.000000023 0.000000501 -0.000000223 16 6 -0.000000201 0.000000230 -0.000000189 17 6 -0.000000224 -0.000000230 -0.000000225 18 6 -0.000000122 -0.000000238 -0.000000369 19 6 -0.000000573 -0.000001024 -0.000000690 20 6 -0.000000244 -0.000000508 -0.000000265 21 6 -0.000000244 -0.000000615 -0.000000345 22 6 -0.000000141 -0.000001015 -0.000000457 23 6 -0.000000374 -0.000000896 -0.000000416 24 6 -0.000000339 -0.000000674 -0.000000327 25 6 -0.000000247 -0.000000603 -0.000000388 26 6 0.000000086 0.000000444 0.000000173 27 6 0.000000125 0.000000473 0.000000108 28 6 0.000000238 0.000000633 0.000000219 29 6 0.000000231 0.000000857 0.000000298 30 6 0.000000300 0.000000814 0.000000331 31 6 0.000000253 0.000000613 0.000000319 32 1 0.000000267 -0.000000387 0.000000563 33 1 0.000000364 0.000000251 0.000000626 34 1 -0.000000044 -0.000000024 -0.000000129 35 1 0.000000017 0.000000369 -0.000000023 36 1 -0.000000153 -0.000000331 -0.000000282 37 1 -0.000000277 -0.000000670 -0.000000315 38 1 -0.000000365 -0.000001068 -0.000000446 39 1 -0.000000352 -0.000000681 -0.000000480 40 1 -0.000000249 -0.000000288 -0.000000389 41 1 0.000000065 0.000000347 0.000000053 42 1 0.000000313 0.000000988 0.000000365 43 1 0.000000339 0.000000948 0.000000426 44 1 0.000000232 0.000000216 0.000000362 45 1 0.000000130 -0.000000047 0.000000245 46 1 -0.000000152 0.000000345 -0.000000338 47 1 -0.000000151 0.000000488 -0.000000366 48 1 -0.000000021 0.000000615 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000415 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 0.000000053 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 72 DE= 1.64D-11 DEPred=-1.38D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00264 0.00314 0.00385 0.00789 Eigenvalues --- 0.00971 0.01013 0.01225 0.01583 0.01657 Eigenvalues --- 0.01819 0.01902 0.02021 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02235 0.02241 0.02256 0.02263 0.02274 Eigenvalues --- 0.02290 0.02300 0.02325 0.02369 0.02442 Eigenvalues --- 0.02490 0.02501 0.02718 0.03279 0.04400 Eigenvalues --- 0.04684 0.04969 0.05103 0.05447 0.05525 Eigenvalues --- 0.05619 0.06037 0.06660 0.06883 0.07499 Eigenvalues --- 0.07770 0.08449 0.08699 0.09549 0.12698 Eigenvalues --- 0.15072 0.15658 0.15820 0.15949 0.15979 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16053 0.16310 0.17468 0.18069 Eigenvalues --- 0.19032 0.19371 0.21352 0.21995 0.22141 Eigenvalues --- 0.22742 0.23092 0.23333 0.23511 0.23838 Eigenvalues --- 0.24141 0.24611 0.24860 0.24984 0.25019 Eigenvalues --- 0.25095 0.25685 0.25999 0.26401 0.26884 Eigenvalues --- 0.28477 0.29550 0.30170 0.30366 0.32155 Eigenvalues --- 0.33171 0.33749 0.34098 0.34584 0.34705 Eigenvalues --- 0.34775 0.34964 0.35042 0.35479 0.35530 Eigenvalues --- 0.35558 0.35575 0.35599 0.35605 0.35794 Eigenvalues --- 0.35954 0.36048 0.36268 0.36316 0.38323 Eigenvalues --- 0.38943 0.40254 0.40975 0.42794 0.42928 Eigenvalues --- 0.43439 0.43607 0.46039 0.46164 0.46479 Eigenvalues --- 0.47047 0.47338 0.47862 0.47979 0.48364 Eigenvalues --- 0.48590 0.49289 0.51004 0.51552 0.52300 Eigenvalues --- 0.52852 0.53814 0.54426 0.56059 0.60065 Eigenvalues --- 0.64623 0.67250 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.89259202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59423 0.40577 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 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 0.00000 -0.00000 1.88983 A33 1.92281 0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 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2.07442 -0.00000 0.00000 -0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 0.00000 2.06198 A76 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A77 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 -0.00000 0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 -0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.584608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927238 6.670269 2 9 0 -1.999774 10.814003 2.821654 3 9 0 2.357973 9.390857 -0.063543 4 8 0 1.085907 8.421944 4.459194 5 7 0 1.126934 11.192001 5.092787 6 7 0 2.131420 10.913683 5.954335 7 7 0 2.718925 12.602289 4.576994 8 7 0 -0.490008 7.382043 6.489538 9 7 0 3.765253 4.253788 11.995107 10 6 0 3.058285 11.782550 5.605678 11 6 0 1.499073 12.197933 4.282330 12 6 0 -0.103081 10.428067 5.111497 13 6 0 -0.055683 9.191848 4.174607 14 6 0 -1.349059 8.335762 4.370751 15 6 0 -1.361837 7.112877 3.442859 16 6 0 -1.474886 7.878244 5.800913 17 6 0 -2.192356 7.232010 8.032912 18 6 0 -0.872896 7.015623 7.765424 19 6 0 2.983655 4.723251 11.282523 20 6 0 0.122258 6.433587 8.683382 21 6 0 -0.113989 6.374892 10.060926 22 6 0 0.817821 5.813021 10.915498 23 6 0 2.013639 5.304251 10.400063 24 6 0 2.264844 5.365382 9.027003 25 6 0 1.324007 5.926423 8.180243 26 6 0 0.064273 9.651572 2.725018 27 6 0 1.173746 9.302376 1.959467 28 6 0 1.274963 9.743783 0.651896 29 6 0 0.308088 10.531843 0.054440 30 6 0 -0.803973 10.887755 0.806879 31 6 0 -0.902303 10.445337 2.112536 32 1 0 4.010790 11.832227 6.114264 33 1 0 0.857152 12.599584 3.511690 34 1 0 0.928654 7.988711 5.319972 35 1 0 -2.207874 8.968126 4.136653 36 1 0 -2.742484 7.007080 8.933745 37 1 0 -1.027121 6.786563 10.475313 38 1 0 0.628421 5.773459 11.981762 39 1 0 3.192798 4.971510 8.629103 40 1 0 1.513713 5.969023 7.115018 41 1 0 1.952152 8.688719 2.391531 42 1 0 0.426741 10.856162 -0.972138 43 1 0 -1.595478 11.502525 0.395474 44 1 0 -0.928318 11.083141 4.832858 45 1 0 -0.246540 10.104534 6.141779 46 1 0 -0.475993 6.499788 3.616237 47 1 0 -2.249486 6.504263 3.627346 48 1 0 -1.371562 7.421358 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909027 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475620 3.882941 5.598867 2.841890 0.000000 6 N 5.959754 5.185595 6.211697 3.088253 1.352301 7 N 7.659749 5.342781 5.654924 4.489533 2.188467 8 N 2.551626 5.245104 7.422210 2.772580 4.368203 9 N 9.343159 12.665867 13.182600 9.019002 10.136150 10 C 7.239556 5.854301 6.192794 4.061819 2.083728 11 C 6.630890 4.036183 5.244425 3.802641 1.344331 12 C 4.115632 2.998295 5.823541 2.421512 1.448062 13 C 4.044340 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875226 2.438096 3.848374 15 C 3.699372 3.806730 5.596520 2.956018 5.055245 16 C 1.735503 4.215468 7.167332 2.941680 4.272223 17 C 1.718857 6.326528 9.535129 4.993437 5.945044 18 C 2.540488 6.335487 8.796190 4.092164 5.346442 19 C 8.188876 11.555004 12.284593 7.989969 9.143576 20 C 3.985441 7.619115 9.500134 4.767174 6.045184 21 C 4.700882 8.698790 10.849493 6.083549 7.030422 22 C 6.073392 9.922649 11.649562 6.968659 7.933028 23 C 6.759394 10.192994 11.238592 6.773081 7.976154 24 C 6.291685 9.294127 9.942391 5.621152 7.121965 25 C 4.977411 7.978122 9.001744 4.486705 6.107171 26 C 5.270910 2.370839 3.620097 2.358620 3.018029 27 C 6.426841 3.619339 2.345802 2.651700 3.659313 28 C 7.588978 4.071502 1.345110 4.034664 4.673410 29 C 7.831945 3.614321 2.348999 4.945556 5.146966 30 C 6.918262 2.344078 3.605030 4.794922 4.710624 31 C 5.604871 1.357647 4.059144 3.681562 3.682011 32 H 8.023427 6.928560 6.845246 4.787925 3.125689 33 H 6.819211 3.438965 5.032959 4.289845 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217451 35 H 2.844803 2.275915 6.218304 3.354301 4.120771 36 H 2.454509 7.238918 10.613588 6.056404 6.873057 37 H 4.424727 8.703150 11.371398 6.582784 7.281444 38 H 6.770794 10.780634 12.695129 7.988292 8.778786 39 H 7.115425 9.737761 9.787219 5.807980 7.447674 40 H 4.918462 7.365555 7.997090 3.640500 5.614136 41 H 6.570814 4.507722 2.585551 2.257604 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114440 43 H 7.352685 2.554187 4.505509 5.761390 5.438079 44 H 4.186814 2.294645 6.135004 3.358377 2.074481 45 H 3.531385 3.821047 6.767484 2.727200 2.041911 46 H 4.197082 4.643891 5.470871 2.616256 5.173630 47 H 3.436899 4.391509 6.571435 3.936282 5.960085 48 H 4.593310 3.476452 4.882475 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430666 6.419193 0.000000 9 N 9.138628 11.216981 7.629188 0.000000 10 C 1.317411 1.358429 5.721543 9.899841 0.000000 11 C 2.201082 1.318472 5.658711 11.301855 2.086848 12 C 2.437046 3.602312 3.365556 10.023462 3.474633 13 C 3.303871 4.414914 2.970343 10.007207 4.296103 14 C 4.611632 5.898668 2.477258 10.047363 5.729754 15 C 5.740774 6.933435 3.180376 10.373157 6.783887 16 C 4.716234 6.434487 1.300155 8.886156 5.985930 17 C 6.047332 8.056298 2.302716 7.749961 7.359899 18 C 5.244122 7.367367 1.381576 6.857869 6.545401 19 C 8.212024 10.349562 6.489085 1.157180 9.059020 20 C 5.617444 7.852260 2.467264 5.384278 6.834027 21 C 6.519706 8.768089 3.729686 4.825832 7.691250 22 C 7.235704 9.480769 4.874563 3.504870 8.297538 23 C 7.158498 9.363062 5.087010 2.591483 8.126855 24 C 6.343715 8.507737 4.253805 3.506637 7.315399 25 C 5.520809 7.713390 2.875406 4.828102 6.627996 26 C 4.036646 4.379922 4.430531 11.347593 4.669409 27 C 4.412757 4.486475 5.193968 11.529016 4.795582 28 C 5.497094 5.065815 6.539954 12.845622 5.645951 29 C 6.187011 5.527420 7.208931 13.926431 6.320134 30 C 5.925666 5.437298 6.684401 13.786363 6.224643 31 C 4.917544 4.882549 5.358349 12.561312 5.447609 32 H 2.097935 2.150607 6.340516 9.595693 1.080922 33 H 3.229944 2.145013 6.156716 12.250621 3.146001 34 H 3.225604 5.004217 1.936113 8.158024 4.360065 35 H 5.091034 6.137947 3.317045 10.938853 6.149102 36 H 6.920503 8.950678 3.344906 7.700856 8.217668 37 H 6.888304 9.090968 4.065648 5.629526 8.084787 38 H 8.062926 10.287551 5.831205 3.485584 9.092187 39 H 6.602297 8.652915 4.894024 3.488955 7.453151 40 H 5.116484 7.203771 2.530366 5.641518 6.201686 41 H 4.204304 4.547550 4.946232 10.732409 4.596309 42 H 7.133392 6.252675 8.281699 14.929382 7.144991 43 H 6.718440 6.108081 7.438955 14.691259 6.991577 44 H 3.263192 3.959249 4.078582 10.952966 4.120610 45 H 2.518839 4.181066 2.755389 9.197127 3.744999 46 H 5.634516 6.954932 3.005733 9.655990 6.660074 47 H 6.637032 7.922932 3.472521 10.548039 7.742515 48 H 6.093253 6.951986 4.187400 11.338425 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976363 2.526769 1.506824 2.481730 17 C 7.235600 4.807755 4.826267 3.916738 4.666105 18 C 6.679410 4.390980 4.277587 3.673323 4.351217 19 C 10.347829 8.952900 8.929076 8.921617 9.276527 20 C 7.381908 5.363301 5.288546 4.937796 5.488811 21 C 8.360738 6.397279 6.525901 6.143981 6.774995 22 C 9.232016 7.472156 7.590723 7.341206 7.891823 23 C 9.231159 7.661783 7.625733 7.539921 7.941515 24 C 8.353567 6.824150 6.600942 6.600314 6.883983 25 C 7.386218 5.631924 5.348987 5.240461 5.573530 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726364 3.582285 2.535855 3.621213 3.663815 28 C 4.387839 4.717551 3.805883 4.764231 4.654444 29 C 4.697803 5.074806 4.347838 5.118540 5.095033 30 C 4.370281 4.385466 3.844169 4.417123 4.637813 31 C 3.680517 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222075 6.632729 7.633727 33 H 1.080404 2.863026 3.589623 4.877042 5.918835 34 H 4.372600 2.656763 1.930885 2.491876 3.088202 35 H 4.918774 2.740785 2.164121 1.091901 2.153851 36 H 8.159131 5.768811 5.885703 4.952569 5.662791 37 H 8.603349 6.548658 6.813808 6.306294 7.047973 38 H 10.065444 8.330726 8.550149 8.270630 8.869500 39 H 8.601415 7.280823 6.943084 7.076739 7.226845 40 H 6.842782 5.148902 4.636337 4.618217 4.802285 41 H 4.011856 3.827209 2.732014 3.865215 3.817211 42 H 5.528082 6.121650 5.430623 6.168659 6.058333 43 H 5.016721 5.061876 4.689568 5.088412 5.348846 44 H 2.727282 1.089852 2.184439 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159882 3.753807 2.486928 3.718359 1.398057 26 C 3.869733 6.254630 5.764738 10.297671 6.772067 27 C 4.878536 7.245950 6.567124 10.543412 7.385568 28 C 6.128154 8.532918 7.915707 11.880050 8.763041 29 C 6.575906 8.988722 8.556739 12.921619 9.554521 30 C 5.869213 8.216303 7.963637 12.731315 9.095978 31 C 4.530115 6.858612 6.612030 11.486148 7.766587 32 H 6.769402 7.957526 7.055238 8.848923 7.132066 33 H 5.741950 7.651915 7.229657 11.266965 8.081212 34 H 2.453673 4.203967 3.189470 7.101991 3.792257 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821024 2.742539 2.723923 4.582048 2.157935 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401298 40 H 3.782026 4.021519 2.685946 4.591381 2.147495 41 H 4.901566 7.150113 6.297529 9.789723 6.929756 42 H 7.639267 10.054107 9.632434 13.940127 10.624544 43 H 6.509126 8.770634 8.658555 13.618181 9.865808 44 H 3.392231 5.164237 5.014749 9.866606 6.127691 45 H 2.565422 3.951452 3.545407 8.112929 4.480135 46 H 2.769610 4.794691 4.199925 8.596348 5.102768 47 H 2.685558 4.465634 4.390919 9.442431 5.585128 48 H 3.436812 5.699331 5.407600 10.257432 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036414 9.076688 9.033579 7.932777 6.724816 27 C 8.709883 9.618356 9.377318 8.163362 7.079385 28 C 10.090017 11.000063 10.736938 9.502246 8.441010 29 C 10.843807 11.852834 11.716166 10.536987 9.395246 30 C 10.318886 11.426606 11.451797 10.367482 9.138360 31 C 8.964757 10.095014 10.179223 9.145852 7.886324 32 H 7.897623 8.335330 8.060469 7.304277 6.809228 33 H 9.087486 10.043672 10.099952 9.205105 8.157476 34 H 5.115482 6.004650 5.847294 4.733850 3.548308 35 H 6.797516 8.066117 8.394966 7.543241 6.170637 36 H 2.929024 4.246044 5.260268 5.270408 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272989 9.067213 8.694538 7.427774 6.444690 42 H 11.920683 12.919060 12.754173 11.554658 10.434246 43 H 11.041213 12.201039 12.310001 11.272528 10.010940 44 H 7.082615 8.235391 8.546605 7.776882 6.547495 45 H 5.411794 6.506792 6.803243 6.090249 4.906991 46 H 6.456056 7.444784 7.324471 6.170531 4.939524 47 H 6.779973 7.937464 8.092216 7.129693 5.816581 48 H 7.837411 8.941982 8.944495 7.836989 6.554112 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640677 5.631279 6.456300 7.219589 7.227884 33 H 3.152504 3.658033 4.063076 4.065660 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308866 8.321406 9.603043 10.028559 9.212135 37 H 8.334656 9.148375 10.514003 11.153676 10.504675 38 H 10.052131 10.639410 12.022785 12.845460 12.372785 39 H 8.157750 8.204695 9.491497 10.619026 10.590720 40 H 5.910512 6.148701 7.488508 8.492621 8.328158 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319624 3.649799 4.730398 5.436787 5.220568 47 H 4.009143 4.725439 5.636446 5.960557 5.409210 48 H 2.672755 3.194923 3.929409 4.240290 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990298 4.953296 0.000000 35 H 2.825547 7.126416 4.792959 3.492464 0.000000 36 H 7.857275 8.765741 8.580919 5.244064 5.209952 37 H 9.128978 8.358111 9.264651 5.643382 6.806762 38 H 11.025932 9.087168 10.880737 7.026872 8.932872 39 H 9.444485 7.352753 9.477905 5.017988 8.082222 40 H 7.134378 6.450897 7.574919 2.764711 5.631650 41 H 3.363251 5.289458 4.212914 3.180145 4.519882 42 H 3.383837 8.000951 4.830061 6.932881 6.050258 43 H 2.132238 8.015204 4.114575 6.555060 4.560113 44 H 2.794212 5.157317 2.689422 3.641582 2.568123 45 H 4.096458 4.594621 3.789562 2.556004 3.026348 46 H 4.243845 7.403126 6.244655 2.663201 3.059891 47 H 4.431886 8.588539 6.842332 3.894758 2.516295 48 H 3.073289 7.889847 5.746787 3.763175 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.709058 2.456946 0.000000 39 H 6.282032 4.950820 4.296449 0.000000 40 H 4.743474 4.291363 4.950474 2.471197 0.000000 41 H 8.226061 8.822800 10.110566 7.366421 5.468117 42 H 11.089903 12.235992 13.916827 11.595863 9.511453 43 H 9.717341 11.143001 13.115258 11.548783 9.243321 44 H 6.059930 7.092788 9.040077 8.291388 6.109499 45 H 4.859942 5.513416 7.323194 6.660613 4.598711 46 H 5.802604 6.887155 8.469315 6.397226 4.059817 47 H 5.352919 6.961933 8.866380 7.548865 5.158682 48 H 6.692600 8.111356 9.929704 8.104601 5.718530 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491020 6.391096 6.054250 4.763600 4.407404 47 H 4.894165 6.874334 5.987933 4.915777 4.826605 48 H 3.557149 5.135883 4.550699 4.420695 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795193529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000011 0.000000070 -0.000000197 2 9 0.000000276 0.000000560 0.000000299 3 9 0.000000146 0.000000708 0.000000180 4 8 -0.000000044 0.000000105 0.000000066 5 7 0.000000188 0.000000007 0.000000303 6 7 0.000000192 -0.000000173 0.000000428 7 7 0.000000239 -0.000000037 0.000000637 8 7 -0.000000080 -0.000000164 -0.000000138 9 7 -0.000000545 -0.000001249 -0.000000668 10 6 0.000000288 -0.000000352 0.000000621 11 6 0.000000430 0.000000123 0.000000655 12 6 0.000000136 -0.000000038 0.000000302 13 6 0.000000182 0.000000427 0.000000082 14 6 -0.000000019 0.000000175 0.000000008 15 6 0.000000024 0.000000499 -0.000000221 16 6 -0.000000208 0.000000203 -0.000000135 17 6 -0.000000254 -0.000000179 -0.000000209 18 6 -0.000000098 -0.000000223 -0.000000433 19 6 -0.000000229 -0.000001227 -0.000000371 20 6 -0.000000230 -0.000000520 -0.000000177 21 6 -0.000000258 -0.000000609 -0.000000411 22 6 -0.000000290 -0.000000902 -0.000000427 23 6 -0.000000484 -0.000000841 -0.000000476 24 6 -0.000000340 -0.000000697 -0.000000532 25 6 -0.000000274 -0.000000577 -0.000000403 26 6 0.000000104 0.000000427 0.000000186 27 6 0.000000178 0.000000473 0.000000056 28 6 0.000000217 0.000000629 0.000000270 29 6 0.000000258 0.000000853 0.000000285 30 6 0.000000323 0.000000809 0.000000293 31 6 0.000000140 0.000000644 0.000000396 32 1 0.000000268 -0.000000381 0.000000566 33 1 0.000000363 0.000000240 0.000000633 34 1 -0.000000028 -0.000000047 -0.000000094 35 1 0.000000018 0.000000402 -0.000000027 36 1 -0.000000146 -0.000000316 -0.000000277 37 1 -0.000000245 -0.000000639 -0.000000317 38 1 -0.000000331 -0.000001042 -0.000000410 39 1 -0.000000340 -0.000000735 -0.000000477 40 1 -0.000000266 -0.000000324 -0.000000394 41 1 0.000000065 0.000000356 0.000000051 42 1 0.000000308 0.000000989 0.000000369 43 1 0.000000332 0.000000945 0.000000423 44 1 0.000000216 0.000000217 0.000000344 45 1 0.000000141 -0.000000042 0.000000252 46 1 -0.000000159 0.000000349 -0.000000346 47 1 -0.000000156 0.000000483 -0.000000361 48 1 -0.000000021 0.000000619 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 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 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 73 DE= -8.64D-12 DEPred=-5.58D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00292 0.00323 0.00380 0.00788 Eigenvalues --- 0.00955 0.01007 0.01204 0.01587 0.01656 Eigenvalues --- 0.01819 0.01901 0.02020 0.02109 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02235 0.02242 0.02255 0.02263 0.02274 Eigenvalues --- 0.02291 0.02299 0.02327 0.02367 0.02442 Eigenvalues --- 0.02492 0.02502 0.02715 0.03283 0.04406 Eigenvalues --- 0.04672 0.04960 0.05107 0.05447 0.05521 Eigenvalues --- 0.05619 0.06040 0.06659 0.06883 0.07396 Eigenvalues --- 0.07518 0.08442 0.08672 0.09547 0.12690 Eigenvalues --- 0.15049 0.15548 0.15816 0.15938 0.15979 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16031 0.16052 0.16301 0.17469 0.18017 Eigenvalues --- 0.19033 0.19342 0.21393 0.21970 0.22073 Eigenvalues --- 0.22775 0.23099 0.23273 0.23516 0.23837 Eigenvalues --- 0.24128 0.24609 0.24852 0.24979 0.25018 Eigenvalues --- 0.25090 0.25695 0.26018 0.26399 0.26772 Eigenvalues --- 0.28464 0.29560 0.30168 0.30357 0.32069 Eigenvalues --- 0.33166 0.33787 0.34038 0.34584 0.34702 Eigenvalues --- 0.34766 0.34964 0.35041 0.35479 0.35530 Eigenvalues --- 0.35560 0.35573 0.35600 0.35602 0.35787 Eigenvalues --- 0.35950 0.36049 0.36279 0.36328 0.38304 Eigenvalues --- 0.38826 0.40238 0.41017 0.42779 0.42956 Eigenvalues --- 0.43374 0.43579 0.45986 0.46122 0.46532 Eigenvalues --- 0.47046 0.47341 0.47857 0.47993 0.48385 Eigenvalues --- 0.48603 0.49216 0.50930 0.51557 0.52239 Eigenvalues --- 0.52824 0.53808 0.54398 0.55943 0.60053 Eigenvalues --- 0.64413 0.67181 1.29976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.81031433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51800617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 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 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.604067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927255 6.670273 2 9 0 -1.999780 10.813991 2.821649 3 9 0 2.357984 9.390869 -0.063536 4 8 0 1.085912 8.421954 4.459199 5 7 0 1.126921 11.192011 5.092789 6 7 0 2.131404 10.913701 5.954344 7 7 0 2.718907 12.602305 4.576999 8 7 0 -0.490006 7.382037 6.489535 9 7 0 3.765246 4.253760 11.995097 10 6 0 3.058267 11.782572 5.605688 11 6 0 1.499059 12.197942 4.282330 12 6 0 -0.103090 10.428070 5.111497 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349054 8.335756 4.370749 15 6 0 -1.361819 7.112868 3.442861 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192349 7.232027 8.032917 18 6 0 -0.872892 7.015627 7.765424 19 6 0 2.983650 4.723229 11.282516 20 6 0 0.122260 6.433585 8.683380 21 6 0 -0.113967 6.374930 10.060929 22 6 0 0.817841 5.813052 10.915499 23 6 0 2.013636 5.304235 10.400057 24 6 0 2.264821 5.365328 9.026992 25 6 0 1.323986 5.926376 8.180234 26 6 0 0.064275 9.651574 2.725019 27 6 0 1.173752 9.302383 1.959471 28 6 0 1.274969 9.743789 0.651900 29 6 0 0.308092 10.531843 0.054441 30 6 0 -0.803974 10.887749 0.806876 31 6 0 -0.902304 10.445332 2.112534 32 1 0 4.010768 11.832256 6.114279 33 1 0 0.857140 12.599586 3.511684 34 1 0 0.928657 7.988716 5.319974 35 1 0 -2.207872 8.968113 4.136644 36 1 0 -2.742474 7.007104 8.933754 37 1 0 -1.027080 6.786638 10.475321 38 1 0 0.628457 5.773521 11.981768 39 1 0 3.192758 4.971419 8.629087 40 1 0 1.513676 5.968946 7.115004 41 1 0 1.952161 8.688732 2.391538 42 1 0 0.426745 10.856160 -0.972138 43 1 0 -1.595481 11.502513 0.395468 44 1 0 -0.928330 11.083139 4.832854 45 1 0 -0.246550 10.104538 6.141778 46 1 0 -0.475972 6.499784 3.616247 47 1 0 -2.249465 6.504250 3.627344 48 1 0 -1.371538 7.421346 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475601 3.882941 5.598867 2.841889 0.000000 6 N 5.959734 5.185595 6.211701 3.088254 1.352301 7 N 7.659730 5.342783 5.654923 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368210 9 N 9.343158 12.665872 13.182599 9.019004 10.136170 10 C 7.239536 5.854302 6.192797 4.061819 2.083728 11 C 6.630872 4.036184 5.244422 3.802638 1.344332 12 C 4.115615 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848374 15 C 3.699385 3.806732 5.596520 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326521 9.535128 4.993433 5.945030 18 C 2.540488 6.335484 8.796189 4.092162 5.346439 19 C 8.188875 11.555009 12.284592 7.989970 9.143594 20 C 3.985441 7.619115 9.500133 4.767173 6.045189 21 C 4.700883 8.698778 10.849480 6.083535 7.030398 22 C 6.073392 9.922641 11.649551 6.968647 7.933012 23 C 6.759393 10.192997 11.238591 6.773082 7.976169 24 C 6.291683 9.294140 9.942402 5.621167 7.122009 25 C 4.977408 7.978135 9.001756 4.486724 6.107214 26 C 5.270905 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146966 30 C 6.918256 2.344078 3.605030 4.794922 4.710624 31 C 5.604864 1.357647 4.059144 3.681562 3.682011 32 H 8.023407 6.928561 6.845251 4.787926 3.125689 33 H 6.819194 3.438966 5.032951 4.289840 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238910 10.613587 6.056400 6.873040 37 H 4.424729 8.703127 11.371375 6.582758 7.281393 38 H 6.770795 10.780619 12.695110 7.988273 8.778755 39 H 7.115422 9.737784 9.787241 5.808008 7.447741 40 H 4.918457 7.365578 7.997115 3.640540 5.614209 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352678 2.554187 4.505509 5.761391 5.438079 44 H 4.186794 2.294644 6.135003 3.358376 2.074482 45 H 3.531365 3.821047 6.767484 2.727199 2.041910 46 H 4.197093 4.643895 5.470876 2.616255 5.173629 47 H 3.436920 4.391510 6.571434 3.936281 5.960085 48 H 4.593323 3.476458 4.882472 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419199 0.000000 9 N 9.138652 11.217005 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899868 0.000000 11 C 2.201082 1.318472 5.658717 11.301876 2.086848 12 C 2.437045 3.602312 3.365562 10.023476 3.474633 13 C 3.303872 4.414914 2.970345 10.007211 4.296103 14 C 4.611633 5.898668 2.477256 10.047360 5.729755 15 C 5.740773 6.933434 3.180366 10.373140 6.783886 16 C 4.716232 6.434485 1.300156 8.886155 5.985928 17 C 6.047316 8.056283 2.302716 7.749960 7.359882 18 C 5.244119 7.367364 1.381575 6.857869 6.545398 19 C 8.212045 10.349584 6.489084 1.157180 9.059043 20 C 5.617450 7.852264 2.467263 5.384278 6.834032 21 C 6.519676 8.768060 3.729682 4.825832 7.691218 22 C 7.235685 9.480749 4.874560 3.504871 8.297516 23 C 7.158516 9.363079 5.087010 2.591484 8.126874 24 C 6.343770 8.507789 4.253807 3.506637 7.315457 25 C 5.520863 7.713439 2.875410 4.828102 6.628050 26 C 4.036648 4.379922 4.430531 11.347596 4.669410 27 C 4.412760 4.486474 5.193968 11.529017 4.795585 28 C 5.497098 5.065814 6.539954 12.845622 5.645954 29 C 6.187014 5.527421 7.208930 13.926432 6.320137 30 C 5.925668 5.437299 6.684401 13.786366 6.224645 31 C 4.917546 4.882550 5.358349 12.561315 5.447611 32 H 2.097936 2.150607 6.340523 9.595723 1.080922 33 H 3.229944 2.145013 6.156721 12.250640 3.146001 34 H 3.225611 5.004220 1.936113 8.158026 4.360071 35 H 5.091037 6.137949 3.317046 10.938855 6.149104 36 H 6.920482 8.950658 3.344906 7.700853 8.217647 37 H 6.888244 9.090908 4.065641 5.629527 8.084722 38 H 8.062887 10.287511 5.831201 3.485584 9.092143 39 H 6.602381 8.652998 4.894028 3.488954 7.453243 40 H 5.116574 7.203854 2.530372 5.641519 6.201777 41 H 4.204307 4.547548 4.946232 10.732409 4.596311 42 H 7.133395 6.252676 8.281699 14.929383 7.144994 43 H 6.718442 6.108084 7.438955 14.691263 6.991580 44 H 3.263191 3.959250 4.078588 10.952981 4.120610 45 H 2.518837 4.181066 2.755398 9.197143 3.744997 46 H 5.634516 6.954931 3.005720 9.655966 6.660073 47 H 6.637032 7.922931 3.472512 10.548020 7.742515 48 H 6.093251 6.951984 4.187391 11.338407 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481731 17 C 7.235586 4.807743 4.826262 3.916738 4.666111 18 C 6.679407 4.390978 4.277586 3.673321 4.351213 19 C 10.347847 8.952913 8.929080 8.921614 9.276511 20 C 7.381912 5.363305 5.288546 4.937794 5.488803 21 C 8.360713 6.397261 6.525888 6.143976 6.774992 22 C 9.231999 7.472145 7.590714 7.341201 7.891816 23 C 9.231174 7.661794 7.625736 7.539918 7.941500 24 C 8.353612 6.824182 6.600957 6.600314 6.883962 25 C 7.386261 5.631958 5.349004 5.240462 5.573510 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095035 30 C 4.370281 4.385465 3.844169 4.417123 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372603 2.656767 1.930886 2.491874 3.088194 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159114 5.768796 5.885698 4.952570 5.662799 37 H 8.603297 6.548618 6.813783 6.306285 7.047976 38 H 10.065410 8.330703 8.550133 8.270624 8.869497 39 H 8.601485 7.280871 6.943110 7.076741 7.226819 40 H 6.842854 5.148957 4.636370 4.618220 4.802256 41 H 4.011852 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058335 43 H 5.016722 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297674 6.772067 27 C 4.878536 7.245948 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575904 8.988719 8.556737 12.921620 9.554520 30 C 5.869211 8.216299 7.963634 12.731317 9.095978 31 C 4.530113 6.858606 6.612028 11.486151 7.766587 32 H 6.769400 7.957509 7.055234 8.848950 7.132070 33 H 5.741948 7.651903 7.229655 11.266981 8.081216 34 H 2.453672 4.203964 3.189467 7.101992 3.792256 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789722 6.929755 42 H 7.639266 10.054104 9.632432 13.940127 10.624543 43 H 6.509124 8.770628 8.658552 13.618184 9.865807 44 H 3.392228 5.164224 5.014748 9.866619 6.127695 45 H 2.565419 3.951438 3.545406 8.112944 4.480140 46 H 2.769609 4.794695 4.199918 8.596325 5.102755 47 H 2.685560 4.465645 4.390918 9.442413 5.585120 48 H 3.436812 5.699336 5.407596 10.257415 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033580 7.932791 6.724831 27 C 8.709870 9.618345 9.377318 8.163375 7.079399 28 C 10.090004 11.000051 10.736938 9.502257 8.441023 29 C 10.843794 11.852824 11.716166 10.536999 9.395259 30 C 10.318874 11.426597 11.451798 10.367495 9.138373 31 C 8.964744 10.095005 10.179225 9.145866 7.886338 32 H 7.897588 8.335306 8.060490 7.304341 6.809287 33 H 9.087464 10.043658 10.099966 9.205144 8.157514 34 H 5.115469 6.004639 5.847295 4.733865 3.548326 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246047 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272976 9.067201 8.694537 7.427787 6.444705 42 H 11.920670 12.919049 12.754173 11.554669 10.434258 43 H 11.041201 12.201030 12.310003 11.272541 10.010953 44 H 7.082598 8.235381 8.546616 7.776913 6.547525 45 H 5.411774 6.506780 6.803256 6.090284 4.907028 46 H 6.456049 7.444773 7.324450 6.170503 4.939497 47 H 6.779977 7.937463 8.092200 7.129664 5.816553 48 H 7.837406 8.941973 8.944479 7.836968 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456305 7.219593 7.227888 33 H 3.152500 3.658026 4.063068 4.065655 3.606338 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091856 36 H 7.308861 8.321404 9.603041 10.028556 9.212130 37 H 8.334632 9.148352 10.513980 11.153653 10.504652 38 H 10.052114 10.639392 12.022767 12.845443 12.372769 39 H 8.157774 8.204719 9.491519 10.619047 10.590742 40 H 5.910540 6.148730 7.488534 8.492645 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319628 3.649803 4.730403 5.436793 5.220573 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929407 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990304 4.953297 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857269 8.765718 8.580904 5.244060 5.209954 37 H 9.128955 8.358042 9.264604 5.643358 6.806756 38 H 11.025917 9.087119 10.880707 7.026856 8.932869 39 H 9.444507 7.352856 9.477966 5.018013 8.082228 40 H 7.134403 6.450994 7.574981 2.764751 5.631657 41 H 3.363251 5.289462 4.212906 3.180145 4.519881 42 H 3.383837 8.000956 4.830056 6.932881 6.050255 43 H 2.132238 8.015208 4.114574 6.555060 4.560110 44 H 2.794212 5.157316 2.689424 3.641585 2.568126 45 H 4.096458 4.594619 3.789563 2.556008 3.026352 46 H 4.243850 7.403125 6.244654 2.663191 3.059891 47 H 4.431887 8.588539 6.842331 3.894752 2.516294 48 H 3.073292 7.889845 5.746785 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822776 10.110547 7.366445 5.468148 42 H 11.089900 12.235969 13.916810 11.595884 9.511475 43 H 9.717336 11.142979 13.115243 11.548805 9.243343 44 H 6.059915 7.092750 9.040055 8.291433 6.109548 45 H 4.859924 5.513373 7.323170 6.660664 4.598770 46 H 5.802610 6.887154 8.469307 6.397190 4.059778 47 H 5.352934 6.961950 8.866386 7.548827 5.158639 48 H 6.692608 8.111357 9.929699 8.104575 5.718504 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491022 6.391102 6.054256 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557143 5.135884 4.550703 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795241329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000006 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3247 2623. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000231 0.000000087 -0.000000101 2 9 0.000000220 0.000000621 0.000000310 3 9 0.000000207 0.000000679 0.000000151 4 8 0.000000037 0.000000069 0.000000019 5 7 0.000000355 -0.000000016 0.000000603 6 7 0.000000074 -0.000000158 0.000000180 7 7 0.000000542 0.000000035 0.000000651 8 7 -0.000000215 -0.000000049 -0.000000145 9 7 -0.000000514 -0.000001260 -0.000000631 10 6 0.000000189 -0.000000326 0.000000659 11 6 0.000000122 -0.000000098 0.000000660 12 6 0.000000284 0.000000158 0.000000278 13 6 -0.000000009 0.000000212 0.000000046 14 6 0.000000021 0.000000369 -0.000000134 15 6 -0.000000083 0.000000473 -0.000000227 16 6 0.000000238 -0.000000052 -0.000000025 17 6 -0.000000197 -0.000000213 -0.000000206 18 6 -0.000000067 -0.000000206 -0.000000489 19 6 -0.000000381 -0.000001142 -0.000000512 20 6 -0.000000251 -0.000000491 -0.000000292 21 6 -0.000000307 -0.000000681 -0.000000377 22 6 -0.000000328 -0.000000903 -0.000000428 23 6 -0.000000304 -0.000000925 -0.000000476 24 6 -0.000000305 -0.000000698 -0.000000396 25 6 -0.000000297 -0.000000450 -0.000000419 26 6 0.000000084 0.000000482 0.000000178 27 6 0.000000114 0.000000460 0.000000183 28 6 0.000000173 0.000000673 0.000000206 29 6 0.000000226 0.000000873 0.000000312 30 6 0.000000274 0.000000798 0.000000402 31 6 0.000000311 0.000000582 0.000000200 32 1 0.000000281 -0.000000385 0.000000574 33 1 0.000000348 0.000000315 0.000000596 34 1 -0.000000048 -0.000000019 -0.000000076 35 1 0.000000056 0.000000410 0.000000026 36 1 -0.000000201 -0.000000286 -0.000000298 37 1 -0.000000241 -0.000000711 -0.000000292 38 1 -0.000000369 -0.000001069 -0.000000397 39 1 -0.000000328 -0.000000690 -0.000000496 40 1 -0.000000225 -0.000000326 -0.000000354 41 1 0.000000079 0.000000334 0.000000053 42 1 0.000000315 0.000000988 0.000000362 43 1 0.000000352 0.000000941 0.000000426 44 1 0.000000191 0.000000209 0.000000365 45 1 0.000000109 -0.000000065 0.000000228 46 1 -0.000000127 0.000000350 -0.000000326 47 1 -0.000000140 0.000000486 -0.000000361 48 1 -0.000000031 0.000000612 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000055 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 74 DE= -1.50D-11 DEPred=-9.60D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00270 0.00317 0.00385 0.00791 Eigenvalues --- 0.00975 0.01014 0.01231 0.01582 0.01658 Eigenvalues --- 0.01819 0.01901 0.02017 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02242 0.02255 0.02263 0.02274 Eigenvalues --- 0.02291 0.02300 0.02328 0.02369 0.02440 Eigenvalues --- 0.02490 0.02503 0.02720 0.03285 0.04404 Eigenvalues --- 0.04684 0.04978 0.05110 0.05452 0.05522 Eigenvalues --- 0.05616 0.06040 0.06661 0.06882 0.07473 Eigenvalues --- 0.07840 0.08449 0.08717 0.09547 0.12709 Eigenvalues --- 0.15059 0.15684 0.15816 0.15954 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16033 0.16052 0.16292 0.17493 0.18067 Eigenvalues --- 0.19040 0.19362 0.21348 0.22003 0.22144 Eigenvalues --- 0.22713 0.23081 0.23369 0.23514 0.23858 Eigenvalues --- 0.24154 0.24606 0.24848 0.24978 0.25012 Eigenvalues --- 0.25090 0.25705 0.26039 0.26401 0.26929 Eigenvalues --- 0.28542 0.29561 0.30155 0.30386 0.32252 Eigenvalues --- 0.33223 0.33765 0.34089 0.34591 0.34700 Eigenvalues --- 0.34778 0.34971 0.35050 0.35483 0.35531 Eigenvalues --- 0.35561 0.35575 0.35600 0.35606 0.35796 Eigenvalues --- 0.35965 0.36071 0.36266 0.36354 0.38327 Eigenvalues --- 0.38968 0.40272 0.41050 0.42781 0.42963 Eigenvalues --- 0.43405 0.43658 0.45993 0.46137 0.46542 Eigenvalues --- 0.47052 0.47341 0.47929 0.47988 0.48469 Eigenvalues --- 0.48624 0.49226 0.51026 0.51661 0.52262 Eigenvalues --- 0.52876 0.53803 0.54612 0.56016 0.60216 Eigenvalues --- 0.64636 0.67142 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.66769919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33059 0.66941 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 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 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-0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.346810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927243 6.670270 2 9 0 -1.999776 10.813999 2.821653 3 9 0 2.357976 9.390861 -0.063541 4 8 0 1.085908 8.421948 4.459196 5 7 0 1.126930 11.192004 5.092788 6 7 0 2.131414 10.913687 5.954339 7 7 0 2.718920 12.602293 4.576997 8 7 0 -0.490007 7.382041 6.489537 9 7 0 3.765251 4.253781 11.995104 10 6 0 3.058280 11.782555 5.605682 11 6 0 1.499070 12.197936 4.282331 12 6 0 -0.103084 10.428068 5.111497 13 6 0 -0.055683 9.191849 4.174608 14 6 0 -1.349058 8.335760 4.370750 15 6 0 -1.361831 7.112874 3.442860 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192354 7.232015 8.032913 18 6 0 -0.872895 7.015624 7.765423 19 6 0 2.983654 4.723245 11.282521 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113982 6.374905 10.060927 22 6 0 0.817828 5.813032 10.915498 23 6 0 2.013638 5.304247 10.400061 24 6 0 2.264837 5.365366 9.027000 25 6 0 1.324000 5.926408 8.180240 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173748 9.302378 1.959468 28 6 0 1.274964 9.743785 0.651897 29 6 0 0.308089 10.531843 0.054440 30 6 0 -0.803974 10.887754 0.806878 31 6 0 -0.902304 10.445336 2.112536 32 1 0 4.010783 11.832234 6.114270 33 1 0 0.857150 12.599585 3.511689 34 1 0 0.928655 7.988713 5.319973 35 1 0 -2.207873 8.968121 4.136649 36 1 0 -2.742481 7.007087 8.933747 37 1 0 -1.027108 6.786587 10.475315 38 1 0 0.628432 5.773480 11.981764 39 1 0 3.192786 4.971482 8.629098 40 1 0 1.513702 5.968998 7.115013 41 1 0 1.952155 8.688724 2.391533 42 1 0 0.426742 10.856161 -0.972138 43 1 0 -1.595479 11.502522 0.395473 44 1 0 -0.928321 11.083141 4.832856 45 1 0 -0.246544 10.104535 6.141779 46 1 0 -0.475987 6.499786 3.616241 47 1 0 -2.249479 6.504259 3.627345 48 1 0 -1.371553 7.421354 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475614 3.882942 5.598868 2.841889 0.000000 6 N 5.959747 5.185595 6.211699 3.088252 1.352301 7 N 7.659743 5.342782 5.654924 4.489532 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368204 9 N 9.343159 12.665868 13.182599 9.019002 10.136155 10 C 7.239550 5.854302 6.192796 4.061818 2.083728 11 C 6.630884 4.036184 5.244425 3.802640 1.344331 12 C 4.115627 2.998295 5.823541 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699377 3.806731 5.596520 2.956017 5.055244 16 C 1.735502 4.215467 7.167332 2.941680 4.272223 17 C 1.718857 6.326526 9.535129 4.993435 5.945039 18 C 2.540488 6.335486 8.796190 4.092163 5.346440 19 C 8.188876 11.555005 12.284593 7.989969 9.143580 20 C 3.985441 7.619115 9.500134 4.767173 6.045185 21 C 4.700882 8.698785 10.849489 6.083544 7.030413 22 C 6.073392 9.922646 11.649559 6.968655 7.933022 23 C 6.759394 10.192995 11.238592 6.773081 7.976157 24 C 6.291685 9.294131 9.942395 5.621156 7.121978 25 C 4.977410 7.978126 9.001748 4.486711 6.107184 26 C 5.270909 2.370839 3.620097 2.358620 3.018029 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673410 29 C 7.831944 3.614321 2.348999 4.945557 5.146966 30 C 6.918260 2.344078 3.605030 4.794922 4.710625 31 C 5.604869 1.357647 4.059144 3.681562 3.682012 32 H 8.023420 6.928561 6.845248 4.787924 3.125689 33 H 6.819206 3.438966 5.032956 4.289843 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217452 35 H 2.844803 2.275914 6.218303 3.354302 4.120773 36 H 2.454510 7.238915 10.613587 6.056402 6.873052 37 H 4.424728 8.703142 11.371390 6.582776 7.281426 38 H 6.770794 10.780629 12.695123 7.988285 8.778775 39 H 7.115424 9.737768 9.787226 5.807989 7.447694 40 H 4.918460 7.365562 7.997098 3.640513 5.614158 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863668 4.503623 2.588884 5.988262 6.114441 43 H 7.352682 2.554187 4.505509 5.761390 5.438079 44 H 4.186809 2.294644 6.135003 3.358376 2.074481 45 H 3.531379 3.821047 6.767484 2.727199 2.041911 46 H 4.197085 4.643893 5.470873 2.616255 5.173629 47 H 3.436906 4.391509 6.571434 3.936281 5.960085 48 H 4.593315 3.476455 4.882473 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430667 6.419194 0.000000 9 N 9.138633 11.216986 7.629188 0.000000 10 C 1.317411 1.358429 5.721544 9.899846 0.000000 11 C 2.201082 1.318472 5.658712 11.301860 2.086848 12 C 2.437045 3.602312 3.365558 10.023466 3.474633 13 C 3.303871 4.414914 2.970343 10.007208 4.296102 14 C 4.611632 5.898668 2.477257 10.047362 5.729754 15 C 5.740773 6.933435 3.180372 10.373151 6.783886 16 C 4.716233 6.434486 1.300155 8.886156 5.985929 17 C 6.047326 8.056293 2.302716 7.749960 7.359893 18 C 5.244120 7.367365 1.381575 6.857869 6.545399 19 C 8.212028 10.349566 6.489084 1.157180 9.059024 20 C 5.617444 7.852260 2.467263 5.384278 6.834026 21 C 6.519695 8.768078 3.729684 4.825832 7.691237 22 C 7.235696 9.480760 4.874562 3.504871 8.297529 23 C 7.158501 9.363065 5.087010 2.591484 8.126858 24 C 6.343731 8.507751 4.253806 3.506637 7.315414 25 C 5.520825 7.713404 2.875407 4.828102 6.628011 26 C 4.036646 4.379923 4.430531 11.347593 4.669410 27 C 4.412758 4.486474 5.193968 11.529016 4.795583 28 C 5.497096 5.065815 6.539954 12.845622 5.645953 29 C 6.187012 5.527421 7.208930 13.926431 6.320136 30 C 5.925667 5.437300 6.684400 13.786363 6.224644 31 C 4.917545 4.882550 5.358349 12.561313 5.447610 32 H 2.097935 2.150607 6.340517 9.595699 1.080922 33 H 3.229944 2.145013 6.156718 12.250625 3.146001 34 H 3.225605 5.004217 1.936113 8.158025 4.360066 35 H 5.091035 6.137948 3.317046 10.938854 6.149103 36 H 6.920496 8.950671 3.344906 7.700855 8.217660 37 H 6.888283 9.090947 4.065645 5.629526 8.084764 38 H 8.062912 10.287536 5.831204 3.485584 9.092170 39 H 6.602322 8.652939 4.894025 3.488955 7.453178 40 H 5.116511 7.203796 2.530368 5.641518 6.201713 41 H 4.204305 4.547550 4.946232 10.732409 4.596310 42 H 7.133394 6.252676 8.281699 14.929382 7.144993 43 H 6.718441 6.108084 7.438955 14.691260 6.991579 44 H 3.263192 3.959250 4.078584 10.952970 4.120610 45 H 2.518838 4.181066 2.755392 9.197132 3.744998 46 H 5.634515 6.954931 3.005728 9.655982 6.660072 47 H 6.637031 7.922932 3.472518 10.548034 7.742515 48 H 6.093251 6.951985 4.187397 11.338419 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976362 2.526769 1.506824 2.481730 17 C 7.235595 4.807751 4.826265 3.916738 4.666107 18 C 6.679408 4.390980 4.277587 3.673322 4.351215 19 C 10.347833 8.952904 8.929077 8.921616 9.276522 20 C 7.381908 5.363303 5.288546 4.937795 5.488808 21 C 8.360729 6.397273 6.525897 6.143979 6.774994 22 C 9.232009 7.472152 7.590720 7.341204 7.891820 23 C 9.231162 7.661786 7.625734 7.539920 7.941510 24 C 8.353579 6.824160 6.600947 6.600313 6.883976 25 C 7.386230 5.631935 5.348992 5.240461 5.573523 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726363 3.582285 2.535855 3.621213 3.663815 28 C 4.387839 4.717551 3.805883 4.764231 4.654444 29 C 4.697804 5.074806 4.347838 5.118539 5.095034 30 C 4.370282 4.385465 3.844169 4.417123 4.637814 31 C 3.680518 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589622 4.877042 5.918835 34 H 4.372600 2.656765 1.930886 2.491875 3.088199 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159126 5.768806 5.885702 4.952570 5.662794 37 H 8.603332 6.548644 6.813800 6.306291 7.047974 38 H 10.065431 8.330718 8.550143 8.270628 8.869499 39 H 8.601435 7.280838 6.943092 7.076739 7.226836 40 H 6.842803 5.148919 4.636348 4.618218 4.802276 41 H 4.011854 3.827209 2.732014 3.865215 3.817210 42 H 5.528083 6.121650 5.430623 6.168658 6.058333 43 H 5.016722 5.061875 4.689567 5.088412 5.348847 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297672 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915707 11.880050 8.763040 29 C 6.575905 8.988721 8.556739 12.921619 9.554520 30 C 5.869213 8.216302 7.963636 12.731315 9.095978 31 C 4.530114 6.858610 6.612029 11.486149 7.766587 32 H 6.769401 7.957519 7.055235 8.848928 7.132065 33 H 5.741950 7.651911 7.229656 11.266968 8.081213 34 H 2.453673 4.203966 3.189469 7.101991 3.792256 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742541 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870704 4.631869 2.673202 3.401299 40 H 3.782027 4.021516 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929755 42 H 7.639267 10.054106 9.632433 13.940127 10.624544 43 H 6.509125 8.770632 8.658554 13.618182 9.865807 44 H 3.392230 5.164234 5.014749 9.866610 6.127692 45 H 2.565421 3.951448 3.545407 8.112934 4.480137 46 H 2.769609 4.794692 4.199922 8.596340 5.102763 47 H 2.685559 4.465638 4.390919 9.442426 5.585126 48 H 3.436812 5.699333 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036410 9.076685 9.033579 7.932781 6.724820 27 C 8.709879 9.618352 9.377318 8.163366 7.079390 28 C 10.090013 11.000059 10.736938 9.502249 8.441014 29 C 10.843802 11.852830 11.716165 10.536991 9.395250 30 C 10.318882 11.426603 11.451797 10.367486 9.138364 31 C 8.964752 10.095011 10.179224 9.145856 7.886328 32 H 7.897609 8.335319 8.060472 7.304294 6.809245 33 H 9.087478 10.043667 10.099955 9.205116 8.157488 34 H 5.115478 6.004646 5.847294 4.733855 3.548313 35 H 6.797515 8.066117 8.394967 7.543243 6.170638 36 H 2.929026 4.246045 5.260267 5.270405 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067209 8.694538 7.427778 6.444695 42 H 11.920678 12.919056 12.754173 11.554661 10.434250 43 H 11.041209 12.201036 12.310001 11.272532 10.010944 44 H 7.082609 8.235388 8.546608 7.776892 6.547505 45 H 5.411787 6.506788 6.803247 6.090260 4.907003 46 H 6.456053 7.444780 7.324464 6.170521 4.939515 47 H 6.779975 7.937464 8.092211 7.129684 5.816573 48 H 7.837409 8.941979 8.944489 7.836981 6.554105 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631281 6.456303 7.219591 7.227886 33 H 3.152503 3.658031 4.063074 4.065659 3.606341 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987515 5.043781 4.091858 36 H 7.308864 8.321405 9.603042 10.028558 9.212133 37 H 8.334648 9.148367 10.513995 11.153669 10.504667 38 H 10.052125 10.639404 12.022779 12.845454 12.372779 39 H 8.157757 8.204703 9.491504 10.619032 10.590727 40 H 5.910520 6.148710 7.488516 8.492629 8.328166 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319626 3.649800 4.730400 5.436789 5.220570 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194921 3.929407 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990299 4.953296 0.000000 35 H 2.825546 7.126417 4.792960 3.492464 0.000000 36 H 7.857273 8.765733 8.580915 5.244063 5.209953 37 H 9.128970 8.358087 9.264635 5.643374 6.806760 38 H 11.025927 9.087149 10.880726 7.026867 8.932871 39 H 9.444492 7.352782 9.477923 5.017996 8.082224 40 H 7.134386 6.450925 7.574938 2.764723 5.631652 41 H 3.363251 5.289459 4.212911 3.180145 4.519881 42 H 3.383837 8.000954 4.830060 6.932881 6.050257 43 H 2.132238 8.015206 4.114576 6.555060 4.560111 44 H 2.794211 5.157317 2.689422 3.641583 2.568125 45 H 4.096458 4.594620 3.789563 2.556005 3.026350 46 H 4.243847 7.403125 6.244656 2.663198 3.059891 47 H 4.431886 8.588539 6.842332 3.894756 2.516295 48 H 3.073290 7.889845 5.746787 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743470 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822792 10.110560 7.366428 5.468127 42 H 11.089902 12.235984 13.916821 11.595870 9.511460 43 H 9.717339 11.142994 13.115253 11.548790 9.243328 44 H 6.059926 7.092776 9.040070 8.291402 6.109514 45 H 4.859936 5.513402 7.323186 6.660629 4.598730 46 H 5.802605 6.887154 8.469312 6.397214 4.059804 47 H 5.352924 6.961939 8.866382 7.548853 5.158669 48 H 6.692603 8.111356 9.929702 8.104592 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491021 6.391099 6.054252 4.763601 4.407403 47 H 4.894164 6.874333 5.987933 4.915778 4.826605 48 H 3.557145 5.135883 4.550700 4.420696 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795699982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000000083 -0.000000173 2 9 0.000000241 0.000000577 0.000000302 3 9 0.000000159 0.000000711 0.000000186 4 8 0.000000001 0.000000101 0.000000022 5 7 0.000000100 -0.000000002 0.000000312 6 7 0.000000310 -0.000000251 0.000000573 7 7 0.000000214 -0.000000164 0.000000731 8 7 -0.000000036 -0.000000162 -0.000000278 9 7 -0.000000496 -0.000001297 -0.000000623 10 6 0.000000267 -0.000000164 0.000000485 11 6 0.000000543 0.000000235 0.000000539 12 6 0.000000085 -0.000000024 0.000000280 13 6 0.000000108 0.000000266 0.000000089 14 6 -0.000000012 0.000000225 0.000000019 15 6 -0.000000046 0.000000482 -0.000000233 16 6 -0.000000308 0.000000230 -0.000000276 17 6 -0.000000218 -0.000000144 -0.000000253 18 6 -0.000000227 -0.000000292 -0.000000097 19 6 -0.000000357 -0.000001141 -0.000000484 20 6 -0.000000213 -0.000000490 -0.000000265 21 6 -0.000000243 -0.000000599 -0.000000362 22 6 -0.000000261 -0.000000853 -0.000000412 23 6 -0.000000431 -0.000000876 -0.000000470 24 6 -0.000000355 -0.000000769 -0.000000484 25 6 -0.000000255 -0.000000587 -0.000000384 26 6 0.000000142 0.000000438 0.000000182 27 6 0.000000167 0.000000484 0.000000091 28 6 0.000000206 0.000000656 0.000000231 29 6 0.000000269 0.000000842 0.000000303 30 6 0.000000299 0.000000808 0.000000297 31 6 0.000000169 0.000000637 0.000000333 32 1 0.000000221 -0.000000398 0.000000584 33 1 0.000000362 0.000000226 0.000000645 34 1 -0.000000025 -0.000000033 -0.000000084 35 1 0.000000064 0.000000397 0.000000010 36 1 -0.000000152 -0.000000291 -0.000000289 37 1 -0.000000210 -0.000000593 -0.000000297 38 1 -0.000000312 -0.000000980 -0.000000414 39 1 -0.000000377 -0.000000794 -0.000000499 40 1 -0.000000272 -0.000000397 -0.000000412 41 1 0.000000073 0.000000358 0.000000062 42 1 0.000000308 0.000000988 0.000000368 43 1 0.000000327 0.000000935 0.000000422 44 1 0.000000217 0.000000218 0.000000361 45 1 0.000000129 -0.000000049 0.000000271 46 1 -0.000000135 0.000000346 -0.000000338 47 1 -0.000000127 0.000000496 -0.000000365 48 1 -0.000000024 0.000000611 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000105 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 75 DE= 1.55D-11 DEPred=-2.35D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00303 0.00369 0.00599 0.00786 Eigenvalues --- 0.00936 0.01029 0.01193 0.01607 0.01656 Eigenvalues --- 0.01820 0.01904 0.02028 0.02110 0.02126 Eigenvalues --- 0.02175 0.02193 0.02214 0.02221 0.02229 Eigenvalues --- 0.02236 0.02242 0.02255 0.02263 0.02274 Eigenvalues --- 0.02291 0.02299 0.02329 0.02370 0.02449 Eigenvalues --- 0.02498 0.02513 0.02718 0.03288 0.04397 Eigenvalues --- 0.04653 0.04992 0.05112 0.05437 0.05517 Eigenvalues --- 0.05619 0.06050 0.06650 0.06862 0.06951 Eigenvalues --- 0.07617 0.08441 0.08645 0.09542 0.12679 Eigenvalues --- 0.15017 0.15430 0.15810 0.15929 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16033 0.16055 0.16278 0.17467 0.18006 Eigenvalues --- 0.19025 0.19298 0.21441 0.21889 0.22038 Eigenvalues --- 0.22846 0.23102 0.23286 0.23550 0.23836 Eigenvalues --- 0.24126 0.24617 0.24843 0.24972 0.25020 Eigenvalues --- 0.25084 0.25703 0.26024 0.26389 0.26647 Eigenvalues --- 0.28509 0.29567 0.30179 0.30365 0.32147 Eigenvalues --- 0.33194 0.33835 0.33989 0.34584 0.34697 Eigenvalues --- 0.34770 0.34967 0.35040 0.35479 0.35530 Eigenvalues --- 0.35562 0.35571 0.35599 0.35600 0.35787 Eigenvalues --- 0.35954 0.36054 0.36288 0.36349 0.38282 Eigenvalues --- 0.38806 0.40245 0.41026 0.42736 0.42963 Eigenvalues --- 0.43268 0.43560 0.45917 0.46111 0.46546 Eigenvalues --- 0.47064 0.47345 0.47830 0.47992 0.48407 Eigenvalues --- 0.48632 0.49100 0.50855 0.51393 0.52162 Eigenvalues --- 0.52810 0.53786 0.54279 0.55904 0.60041 Eigenvalues --- 0.64250 0.67155 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.87058598D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30685767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91643 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00001 0.00001 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00002 0.00002 1.25202 D6 -0.85722 0.00000 0.00000 0.00002 0.00002 -0.85720 D7 -2.95498 -0.00000 0.00000 0.00002 0.00002 -2.95496 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00001 0.00001 3.11612 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 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0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.385793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976132 7.927272 6.670278 2 9 0 -1.999789 10.813976 2.821639 3 9 0 2.357996 9.390885 -0.063528 4 8 0 1.085917 8.421969 4.459206 5 7 0 1.126907 11.192021 5.092791 6 7 0 2.131379 10.913726 5.954361 7 7 0 2.718889 12.602324 4.577011 8 7 0 -0.490003 7.382029 6.489530 9 7 0 3.765237 4.253726 11.995086 10 6 0 3.058240 11.782603 5.605713 11 6 0 1.499048 12.197950 4.282330 12 6 0 -0.103101 10.428076 5.111495 13 6 0 -0.055682 9.191854 4.174609 14 6 0 -1.349049 8.335750 4.370745 15 6 0 -1.361797 7.112859 3.442861 16 6 0 -1.474879 7.878243 5.800910 17 6 0 -2.192339 7.232044 8.032922 18 6 0 -0.872886 7.015631 7.765423 19 6 0 2.983644 4.723202 11.282506 20 6 0 0.122264 6.433583 8.683378 21 6 0 -0.113936 6.374983 10.060934 22 6 0 0.817869 5.813097 10.915502 23 6 0 2.013633 5.304217 10.400050 24 6 0 2.264791 5.365255 9.026977 25 6 0 1.323959 5.926311 8.180222 26 6 0 0.064276 9.651575 2.725018 27 6 0 1.173759 9.302393 1.959475 28 6 0 1.274977 9.743796 0.651903 29 6 0 0.308094 10.531841 0.054440 30 6 0 -0.803977 10.887740 0.806870 31 6 0 -0.902308 10.445324 2.112528 32 1 0 4.010734 11.832297 6.114317 33 1 0 0.857136 12.599581 3.511671 34 1 0 0.928659 7.988722 5.319976 35 1 0 -2.207870 8.968098 4.136633 36 1 0 -2.742462 7.007129 8.933763 37 1 0 -1.027024 6.786742 10.475330 38 1 0 0.628507 5.773609 11.981776 39 1 0 3.192704 4.971298 8.629065 40 1 0 1.513627 5.968841 7.114986 41 1 0 1.952171 8.688748 2.391546 42 1 0 0.426749 10.856157 -0.972140 43 1 0 -1.595488 11.502497 0.395459 44 1 0 -0.928343 11.083140 4.832849 45 1 0 -0.246562 10.104544 6.141776 46 1 0 -0.475948 6.499782 3.616254 47 1 0 -2.249440 6.504235 3.627341 48 1 0 -1.371513 7.421335 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651215 4.233781 4.797093 0.000000 5 N 5.475581 3.882947 5.598866 2.841884 0.000000 6 N 5.959708 5.185600 6.211714 3.088258 1.352300 7 N 7.659709 5.342793 5.654926 4.489526 2.188467 8 N 2.551626 5.245106 7.422208 2.772583 4.368217 9 N 9.343156 12.665880 13.182598 9.019007 10.136192 10 C 7.239511 5.854311 6.192814 4.061822 2.083728 11 C 6.630854 4.036194 5.244415 3.802630 1.344332 12 C 4.115596 2.998296 5.823540 2.421509 1.448061 13 C 4.044325 2.870776 4.881317 1.406046 2.498448 14 C 2.846420 2.994127 5.875225 2.438097 3.848375 15 C 3.699401 3.806733 5.596520 2.956015 5.055243 16 C 1.735501 4.215461 7.167332 2.941680 4.272219 17 C 1.718857 6.326514 9.535127 4.993429 5.945013 18 C 2.540487 6.335482 8.796187 4.092159 5.346435 19 C 8.188873 11.555016 12.284591 7.989973 9.143613 20 C 3.985440 7.619116 9.500131 4.767173 6.045193 21 C 4.700884 8.698763 10.849462 6.083515 7.030362 22 C 6.073393 9.922631 11.649534 6.968631 7.932988 23 C 6.759391 10.193003 11.238590 6.773084 7.976184 24 C 6.291680 9.294161 9.942417 5.621190 7.122065 25 C 4.977404 7.978156 9.001772 4.486750 6.107271 26 C 5.270900 2.370839 3.620097 2.358620 3.018030 27 C 6.426836 3.619339 2.345802 2.651701 3.659312 28 C 7.588974 4.071503 1.345109 4.034665 4.673411 29 C 7.831937 3.614321 2.348999 4.945557 5.146968 30 C 6.918250 2.344078 3.605030 4.794922 4.710628 31 C 5.604857 1.357648 4.059144 3.681562 3.682015 32 H 8.023379 6.928570 6.845276 4.787932 3.125688 33 H 6.819180 3.438975 5.032928 4.289826 2.133996 34 H 4.132129 4.774888 5.743795 0.976401 3.217459 35 H 2.844803 2.275911 6.218299 3.354302 4.120777 36 H 2.454512 7.238902 10.613586 6.056395 6.873020 37 H 4.424731 8.703095 11.371343 6.582722 7.281320 38 H 6.770798 10.780601 12.695084 7.988248 8.778708 39 H 7.115417 9.737816 9.787270 5.808047 7.447829 40 H 4.918450 7.365613 7.997150 3.640596 5.614307 41 H 6.570811 4.507722 2.585552 2.257605 3.774143 42 H 8.863663 4.503623 2.588883 5.988263 6.114443 43 H 7.352671 2.554187 4.505509 5.761391 5.438084 44 H 4.186775 2.294648 6.135003 3.358376 2.074483 45 H 3.531342 3.821048 6.767483 2.727197 2.041910 46 H 4.197108 4.643897 5.470878 2.616255 5.173627 47 H 3.436944 4.391509 6.571433 3.936281 5.960084 48 H 4.593337 3.476459 4.882468 3.361001 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419205 0.000000 9 N 9.138678 11.217029 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899894 0.000000 11 C 2.201082 1.318472 5.658723 11.301898 2.086848 12 C 2.437044 3.602312 3.365572 10.023495 3.474633 13 C 3.303876 4.414915 2.970348 10.007217 4.296108 14 C 4.611635 5.898671 2.477255 10.047358 5.729759 15 C 5.740776 6.933435 3.180357 10.373122 6.783890 16 C 4.716228 6.434482 1.300156 8.886155 5.985925 17 C 6.047292 8.056264 2.302717 7.749957 7.359858 18 C 5.244111 7.367357 1.381575 6.857868 6.545389 19 C 8.212069 10.349604 6.489083 1.157180 9.059066 20 C 5.617452 7.852265 2.467263 5.384277 6.834032 21 C 6.519629 8.768014 3.729677 4.825832 7.691166 22 C 7.235651 9.480714 4.874557 3.504870 8.297477 23 C 7.158534 9.363094 5.087009 2.591484 8.126891 24 C 6.343840 8.507853 4.253811 3.506637 7.315529 25 C 5.520932 7.713501 2.875415 4.828102 6.628120 26 C 4.036656 4.379927 4.430532 11.347601 4.669422 27 C 4.412771 4.486477 5.193968 11.529019 4.795599 28 C 5.497110 5.065820 6.539953 12.845624 5.645971 29 C 6.187025 5.527430 7.208929 13.926435 6.320154 30 C 5.925678 5.437311 6.684401 13.786371 6.224660 31 C 4.917554 4.882560 5.358350 12.561322 5.447623 32 H 2.097935 2.150607 6.340529 9.595752 1.080922 33 H 3.229944 2.145013 6.156726 12.250660 3.146001 34 H 3.225620 5.004222 1.936114 8.158030 4.360079 35 H 5.091040 6.137954 3.317048 10.938857 6.149109 36 H 6.920453 8.950634 3.344906 7.700848 8.217616 37 H 6.888154 9.090820 4.065631 5.629528 8.084626 38 H 8.062826 10.287448 5.831196 3.485583 9.092073 39 H 6.602493 8.653103 4.894034 3.488954 7.453363 40 H 5.116694 7.203962 2.530381 5.641519 6.201900 41 H 4.204318 4.547547 4.946231 10.732409 4.596323 42 H 7.133407 6.252686 8.281698 14.929385 7.145012 43 H 6.718451 6.108097 7.438955 14.691269 6.991594 44 H 3.263188 3.959252 4.078597 10.953001 4.120609 45 H 2.518831 4.181064 2.755409 9.197164 3.744992 46 H 5.634519 6.954930 3.005707 9.655943 6.660077 47 H 6.637034 7.922932 3.472502 10.547999 7.742519 48 H 6.093254 6.951984 4.187382 11.338388 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386059 1.551853 0.000000 14 C 4.799590 2.545373 1.563388 0.000000 15 C 5.894683 3.919096 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481732 17 C 7.235572 4.807731 4.826256 3.916739 4.666119 18 C 6.679404 4.390977 4.277583 3.673320 4.351210 19 C 10.347867 8.952930 8.929085 8.921612 9.276494 20 C 7.381916 5.363312 5.288547 4.937793 5.488794 21 C 8.360677 6.397236 6.525870 6.143969 6.774991 22 C 9.231973 7.472129 7.590701 7.341196 7.891811 23 C 9.231189 7.661808 7.625740 7.539916 7.941485 24 C 8.353668 6.824227 6.600980 6.600316 6.883939 25 C 7.386316 5.632004 5.349029 5.240465 5.573488 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726355 3.582284 2.535855 3.621213 3.663815 28 C 4.387833 4.717552 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347837 5.118538 5.095034 30 C 4.370286 4.385466 3.844169 4.417122 4.637816 31 C 3.680522 3.103680 2.557369 3.122407 3.617491 32 H 3.130247 4.461068 5.222082 6.632734 7.633732 33 H 1.080404 2.863027 3.589613 4.877040 5.918828 34 H 4.372602 2.656772 1.930886 2.491871 3.088185 35 H 4.918781 2.740792 2.164122 1.091901 2.153851 36 H 8.159097 5.768781 5.885692 4.952572 5.662810 37 H 8.603224 6.548563 6.813748 6.306273 7.047981 38 H 10.065360 8.330671 8.550110 8.270616 8.869497 39 H 8.601574 7.280938 6.943147 7.076747 7.226789 40 H 6.842949 5.149035 4.636417 4.618228 4.802223 41 H 4.011842 3.827208 2.732013 3.865215 3.817208 42 H 5.528081 6.121650 5.430623 6.168657 6.058334 43 H 5.016729 5.061877 4.689568 5.088410 5.348850 44 H 2.727288 1.089852 2.184441 2.817567 4.228839 45 H 3.299552 1.089373 2.176967 2.735079 4.180678 46 H 6.067403 4.219745 2.781301 2.168488 1.091173 47 H 6.848253 4.712325 3.512176 2.172050 1.091955 48 H 5.883345 4.245271 2.833546 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606427 5.700695 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718025 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452171 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541457 4.933463 3.763015 2.452833 2.418638 25 C 4.159886 3.753797 2.486927 3.718359 1.398057 26 C 3.869731 6.254622 5.764734 10.297678 6.772067 27 C 4.878536 7.245945 6.567120 10.543414 7.385566 28 C 6.128154 8.532914 7.915704 11.880052 8.763039 29 C 6.575903 8.988716 8.556735 12.921622 9.554519 30 C 5.869209 8.216294 7.963632 12.731321 9.095978 31 C 4.530111 6.858602 6.612025 11.486157 7.766587 32 H 6.769396 7.957481 7.055223 8.848973 7.132068 33 H 5.741946 7.651893 7.229653 11.266998 8.081220 34 H 2.453671 4.203959 3.189464 7.101996 3.792256 35 H 2.120113 4.265582 4.331561 9.799717 5.703173 36 H 3.490039 1.079229 2.204632 6.597060 2.932286 37 H 4.821011 2.742555 2.723921 4.582050 2.157933 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183456 5.870694 4.631868 2.673201 3.401298 40 H 3.782034 4.021502 2.685942 4.591382 2.147494 41 H 4.901566 7.150110 6.297525 9.789722 6.929753 42 H 7.639265 10.054102 9.632429 13.940129 10.624542 43 H 6.509122 8.770624 8.658550 13.618189 9.865808 44 H 3.392228 5.164213 5.014748 9.866637 6.127702 45 H 2.565418 3.951422 3.545404 8.112963 4.480148 46 H 2.769610 4.794702 4.199912 8.596303 5.102742 47 H 2.685562 4.465660 4.390917 9.442394 5.585113 48 H 3.436812 5.699344 5.407593 10.257397 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384538 0.000000 26 C 8.036384 9.076665 9.033583 7.932811 6.724852 27 C 8.709852 9.618330 9.377319 8.163394 7.079419 28 C 10.089987 11.000037 10.736938 9.502275 8.441041 29 C 10.843777 11.852809 11.716167 10.537016 9.395276 30 C 10.318858 11.426584 11.451801 10.367514 9.138391 31 C 8.964729 10.094993 10.179229 9.145886 7.886358 32 H 7.897529 8.335259 8.060506 7.304420 6.809360 33 H 9.087433 10.043636 10.099979 9.205192 8.157562 34 H 5.115451 6.004626 5.847297 4.733887 3.548352 35 H 6.797510 8.066114 8.394969 7.543251 6.170647 36 H 2.929039 4.246052 5.260261 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272956 9.067184 8.694536 7.427805 6.444724 42 H 11.920653 12.919035 12.754174 11.554685 10.434274 43 H 11.041187 12.201019 12.310007 11.272560 10.010971 44 H 7.082575 8.235367 8.546631 7.776955 6.547568 45 H 5.411747 6.506765 6.803272 6.090332 4.907079 46 H 6.456045 7.444764 7.324430 6.170472 4.939467 47 H 6.779986 7.937465 8.092183 7.129631 5.816520 48 H 7.837404 8.941967 8.944464 7.836946 6.554073 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640693 5.631302 6.456327 7.219615 7.227906 33 H 3.152489 3.658007 4.063049 4.065642 3.606334 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760878 4.035738 4.987512 5.043775 4.091853 36 H 7.308857 8.321401 9.603039 10.028553 9.212125 37 H 8.334599 9.148318 10.513947 11.153621 10.504620 38 H 10.052092 10.639368 12.022743 12.845419 12.372747 39 H 8.157808 8.204753 9.491551 10.619078 10.590774 40 H 5.910581 6.148770 7.488570 8.492679 8.328216 41 H 2.145317 1.081282 2.144313 3.400301 3.865632 42 H 3.905302 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966478 4.032637 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319630 3.649805 4.730406 5.436795 5.220576 47 H 4.009142 4.725437 5.636444 5.960555 5.409208 48 H 2.672752 3.194916 3.929404 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486600 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990314 4.953292 0.000000 35 H 2.825542 7.126423 4.792964 3.492463 0.000000 36 H 7.857264 8.765682 8.580892 5.244055 5.209956 37 H 9.128922 8.357934 9.264540 5.643326 6.806746 38 H 11.025896 9.087037 10.880664 7.026834 8.932864 39 H 9.444540 7.352989 9.478043 5.018049 8.082237 40 H 7.134440 6.451124 7.575063 2.764809 5.631667 41 H 3.363251 5.289480 4.212884 3.180144 4.519879 42 H 3.383837 8.000979 4.830043 6.932880 6.050252 43 H 2.132238 8.015225 4.114576 6.555059 4.560107 44 H 2.794214 5.157314 2.689432 3.641590 2.568133 45 H 4.096458 4.594612 3.789567 2.556013 3.026356 46 H 4.243852 7.403131 6.244645 2.663181 3.059891 47 H 4.431885 8.588544 6.842327 3.894744 2.516293 48 H 3.073292 7.889851 5.746777 3.763156 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316835 0.000000 38 H 4.709075 2.456950 0.000000 39 H 6.282009 4.950822 4.296450 0.000000 40 H 4.743446 4.291361 4.950475 2.471200 0.000000 41 H 8.226057 8.822742 10.110521 7.366478 5.468190 42 H 11.089897 12.235937 13.916786 11.595914 9.511507 43 H 9.717331 11.142948 13.115223 11.548836 9.243375 44 H 6.059900 7.092698 9.040026 8.291496 6.109617 45 H 4.859906 5.513312 7.323138 6.660734 4.598852 46 H 5.802619 6.887158 8.469304 6.397151 4.059733 47 H 5.352951 6.961973 8.866397 7.548780 5.158584 48 H 6.692618 8.111359 9.929696 8.104547 5.718475 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506815 0.000000 45 H 4.571994 7.185128 6.065809 1.770809 0.000000 46 H 3.491023 6.391105 6.054259 4.763605 4.407401 47 H 4.894162 6.874332 5.987932 4.915783 4.826606 48 H 3.557138 5.135882 4.550704 4.420702 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792407029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000017 0.000021 -0.000026 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 884. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 0.000000143 -0.000000015 2 9 0.000000423 0.000000586 0.000000191 3 9 0.000000525 0.000000583 -0.000000097 4 8 0.000000340 -0.000000304 0.000000065 5 7 -0.000000048 0.000000649 0.000000154 6 7 0.000000527 -0.000000039 0.000000976 7 7 0.000000314 0.000000321 0.000000946 8 7 -0.000000594 0.000000256 -0.000000539 9 7 -0.000000699 -0.000001148 -0.000000815 10 6 0.000000312 -0.000000789 0.000000129 11 6 0.000000154 -0.000000563 0.000000678 12 6 0.000000191 -0.000000586 0.000000037 13 6 -0.000000530 0.000000815 -0.000000001 14 6 0.000000257 0.000000361 0.000000103 15 6 -0.000000236 0.000000588 -0.000000114 16 6 0.000000733 -0.000000345 -0.000000049 17 6 -0.000000280 -0.000000111 -0.000000473 18 6 -0.000000068 -0.000000399 0.000000071 19 6 -0.000000063 -0.000001337 -0.000000205 20 6 -0.000000202 -0.000000434 -0.000000401 21 6 -0.000000236 -0.000000785 -0.000000453 22 6 -0.000000313 -0.000000863 -0.000000602 23 6 -0.000000484 -0.000000840 -0.000000492 24 6 -0.000000489 -0.000000607 -0.000000479 25 6 -0.000000164 -0.000000457 -0.000000318 26 6 0.000000125 0.000000433 0.000000242 27 6 0.000000463 0.000000350 -0.000000021 28 6 -0.000000470 0.000000790 0.000000841 29 6 0.000000479 0.000000888 -0.000000009 30 6 0.000000426 0.000000762 0.000000330 31 6 -0.000000064 0.000000701 0.000000500 32 1 0.000000287 -0.000000328 0.000000562 33 1 0.000000408 0.000000390 0.000000634 34 1 -0.000000003 -0.000000022 -0.000000035 35 1 -0.000000013 0.000000531 0.000000030 36 1 -0.000000199 -0.000000260 -0.000000290 37 1 -0.000000260 -0.000000723 -0.000000200 38 1 -0.000000384 -0.000001052 -0.000000378 39 1 -0.000000301 -0.000000715 -0.000000516 40 1 -0.000000178 -0.000000356 -0.000000372 41 1 0.000000022 0.000000403 -0.000000012 42 1 0.000000250 0.000000987 0.000000430 43 1 0.000000284 0.000000956 0.000000429 44 1 0.000000164 0.000000273 0.000000210 45 1 0.000000105 -0.000000002 0.000000316 46 1 -0.000000098 0.000000342 -0.000000332 47 1 -0.000000131 0.000000430 -0.000000378 48 1 -0.000000010 0.000000526 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001337 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000112 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 7.87D-11 DEPred=-8.39D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00313 0.00333 0.00387 0.00791 Eigenvalues --- 0.00961 0.00994 0.01208 0.01586 0.01656 Eigenvalues --- 0.01819 0.01902 0.02016 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02242 0.02255 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02329 0.02375 0.02443 Eigenvalues --- 0.02484 0.02504 0.02722 0.03284 0.04373 Eigenvalues --- 0.04670 0.05011 0.05110 0.05429 0.05509 Eigenvalues --- 0.05614 0.06050 0.06660 0.06869 0.07457 Eigenvalues --- 0.07515 0.08441 0.08687 0.09542 0.12673 Eigenvalues --- 0.14983 0.15386 0.15810 0.15936 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16034 0.16050 0.16261 0.17493 0.18014 Eigenvalues --- 0.19003 0.19294 0.21324 0.21872 0.22013 Eigenvalues --- 0.22642 0.23066 0.23330 0.23523 0.23855 Eigenvalues --- 0.24141 0.24598 0.24837 0.24960 0.25012 Eigenvalues --- 0.25071 0.25699 0.25999 0.26389 0.26645 Eigenvalues --- 0.28583 0.29554 0.30118 0.30365 0.32249 Eigenvalues --- 0.33201 0.33754 0.34067 0.34584 0.34695 Eigenvalues --- 0.34771 0.34971 0.35044 0.35483 0.35531 Eigenvalues --- 0.35560 0.35569 0.35594 0.35601 0.35799 Eigenvalues --- 0.35948 0.36067 0.36269 0.36340 0.38318 Eigenvalues --- 0.39045 0.40227 0.41055 0.42746 0.42960 Eigenvalues --- 0.43303 0.43563 0.45814 0.46109 0.46462 Eigenvalues --- 0.47058 0.47339 0.47886 0.47980 0.48399 Eigenvalues --- 0.48650 0.48998 0.50823 0.51176 0.52172 Eigenvalues --- 0.52810 0.53783 0.54263 0.55983 0.59987 Eigenvalues --- 0.64305 0.67091 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.76580971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68535 0.31465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 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2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.118756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927272 6.670279 2 9 0 -1.999784 10.813981 2.821642 3 9 0 2.357995 9.390878 -0.063529 4 8 0 1.085915 8.421962 4.459204 5 7 0 1.126910 11.192020 5.092790 6 7 0 2.131391 10.913716 5.954348 7 7 0 2.718892 12.602320 4.577002 8 7 0 -0.490005 7.382032 6.489533 9 7 0 3.765240 4.253734 11.995088 10 6 0 3.058251 11.782590 5.605694 11 6 0 1.499046 12.197951 4.282330 12 6 0 -0.103097 10.428073 5.111495 13 6 0 -0.055681 9.191853 4.174609 14 6 0 -1.349050 8.335753 4.370748 15 6 0 -1.361806 7.112862 3.442864 16 6 0 -1.474880 7.878245 5.800912 17 6 0 -2.192343 7.232043 8.032923 18 6 0 -0.872889 7.015632 7.765425 19 6 0 2.983646 4.723208 11.282508 20 6 0 0.122262 6.433584 8.683380 21 6 0 -0.113951 6.374956 10.060932 22 6 0 0.817855 5.813071 10.915500 23 6 0 2.013633 5.304222 10.400053 24 6 0 2.264804 5.365287 9.026983 25 6 0 1.323971 5.926342 8.180227 26 6 0 0.064277 9.651574 2.725019 27 6 0 1.173758 9.302388 1.959474 28 6 0 1.274976 9.743793 0.651903 29 6 0 0.308096 10.531841 0.054440 30 6 0 -0.803973 10.887742 0.806872 31 6 0 -0.902305 10.445326 2.112530 32 1 0 4.010751 11.832280 6.114287 33 1 0 0.857129 12.599590 3.511681 34 1 0 0.928659 7.988720 5.319977 35 1 0 -2.207870 8.968105 4.136638 36 1 0 -2.742466 7.007128 8.933763 37 1 0 -1.027051 6.786690 10.475327 38 1 0 0.628483 5.773561 11.981772 39 1 0 3.192728 4.971353 8.629074 40 1 0 1.513650 5.968893 7.114995 41 1 0 1.952169 8.688742 2.391545 42 1 0 0.426750 10.856157 -0.972139 43 1 0 -1.595483 11.502501 0.395462 44 1 0 -0.928340 11.083138 4.832849 45 1 0 -0.246559 10.104543 6.141777 46 1 0 -0.475957 6.499782 3.616255 47 1 0 -2.249450 6.504240 3.627345 48 1 0 -1.371522 7.421336 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475584 3.882942 5.598866 2.841889 0.000000 6 N 5.959717 5.185596 6.211701 3.088254 1.352301 7 N 7.659713 5.342784 5.654921 4.489530 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368216 9 N 9.343158 12.665878 13.182596 9.019005 10.136189 10 C 7.239519 5.854304 6.192797 4.061819 2.083728 11 C 6.630855 4.036186 5.244420 3.802637 1.344331 12 C 4.115599 2.998295 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699396 3.806733 5.596522 2.956015 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535128 4.993430 5.945018 18 C 2.540487 6.335483 8.796188 4.092160 5.346438 19 C 8.188874 11.555014 12.284590 7.989971 9.143611 20 C 3.985441 7.619116 9.500132 4.767173 6.045194 21 C 4.700884 8.698773 10.849471 6.083525 7.030383 22 C 6.073393 9.922638 11.649542 6.968639 7.933005 23 C 6.759392 10.193002 11.238589 6.773082 7.976183 24 C 6.291681 9.294151 9.942408 5.621178 7.122043 25 C 4.977406 7.978146 9.001763 4.486736 6.107247 26 C 5.270901 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146966 30 C 6.918252 2.344078 3.605030 4.794923 4.710625 31 C 5.604859 1.357647 4.059144 3.681562 3.682012 32 H 8.023390 6.928563 6.845251 4.787926 3.125689 33 H 6.819179 3.438968 5.032947 4.289839 2.133996 34 H 4.132130 4.774889 5.743796 0.976401 3.217460 35 H 2.844802 2.275912 6.218301 3.354302 4.120775 36 H 2.454511 7.238904 10.613587 6.056396 6.873025 37 H 4.424731 8.703114 11.371360 6.582741 7.281359 38 H 6.770797 10.780613 12.695096 7.988260 8.778736 39 H 7.115420 9.737800 9.787253 5.808027 7.447792 40 H 4.918454 7.365595 7.997131 3.640567 5.614262 41 H 6.570813 4.507722 2.585551 2.257606 3.774146 42 H 8.863664 4.503623 2.588884 5.988263 6.114441 43 H 7.352673 2.554187 4.505509 5.761391 5.438080 44 H 4.186777 2.294644 6.135002 3.358376 2.074482 45 H 3.531346 3.821047 6.767484 2.727199 2.041910 46 H 4.197103 4.643896 5.470880 2.616254 5.173629 47 H 3.436937 4.391510 6.571436 3.936280 5.960085 48 H 4.593333 3.476460 4.882472 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419205 0.000000 9 N 9.138674 11.217029 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899892 0.000000 11 C 2.201082 1.318472 5.658722 11.301896 2.086848 12 C 2.437045 3.602312 3.365568 10.023490 3.474633 13 C 3.303872 4.414913 2.970347 10.007215 4.296103 14 C 4.611633 5.898668 2.477255 10.047358 5.729755 15 C 5.740772 6.933434 3.180359 10.373126 6.783885 16 C 4.716230 6.434482 1.300156 8.886154 5.985926 17 C 6.047302 8.056270 2.302716 7.749959 7.359868 18 C 5.244117 7.367361 1.381575 6.857869 6.545395 19 C 8.212065 10.349605 6.489083 1.157180 9.059066 20 C 5.617455 7.852269 2.467263 5.384278 6.834037 21 C 6.519658 8.768042 3.729680 4.825832 7.691198 22 C 7.235674 9.480738 4.874558 3.504871 8.297504 23 C 7.158532 9.363095 5.087009 2.591484 8.126891 24 C 6.343812 8.507830 4.253808 3.506637 7.315501 25 C 5.520903 7.713476 2.875411 4.828102 6.628091 26 C 4.036649 4.379922 4.430532 11.347598 4.669411 27 C 4.412761 4.486472 5.193969 11.529017 4.795585 28 C 5.497098 5.065813 6.539954 12.845621 5.645955 29 C 6.187015 5.527421 7.208931 13.926433 6.320138 30 C 5.925669 5.437300 6.684401 13.786368 6.224647 31 C 4.917547 4.882551 5.358350 12.561319 5.447612 32 H 2.097936 2.150607 6.340530 9.595752 1.080922 33 H 3.229944 2.145012 6.156727 12.250658 3.146001 34 H 3.225615 5.004223 1.936114 8.158027 4.360075 35 H 5.091038 6.137949 3.317047 10.938856 6.149105 36 H 6.920464 8.950641 3.344905 7.700852 8.217628 37 H 6.888204 9.090868 4.065637 5.629528 8.084680 38 H 8.062863 10.287486 5.831199 3.485584 9.092117 39 H 6.602444 8.653061 4.894030 3.488954 7.453312 40 H 5.116638 7.203913 2.530375 5.641519 6.201843 41 H 4.204307 4.547546 4.946232 10.732407 4.596310 42 H 7.133396 6.252676 8.281699 14.929383 7.144995 43 H 6.718443 6.108085 7.438955 14.691266 6.991582 44 H 3.263191 3.959251 4.078594 10.952996 4.120610 45 H 2.518837 4.181066 2.755406 9.197160 3.744997 46 H 5.634515 6.954930 3.005710 9.655947 6.660072 47 H 6.637031 7.922931 3.472504 10.548004 7.742514 48 H 6.093251 6.951983 4.187385 11.338392 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235574 4.807733 4.826257 3.916739 4.666116 18 C 6.679406 4.390977 4.277585 3.673321 4.351210 19 C 10.347865 8.952926 8.929083 8.921612 9.276498 20 C 7.381917 5.363310 5.288547 4.937793 5.488796 21 C 8.360698 6.397250 6.525880 6.143972 6.774989 22 C 9.231991 7.472140 7.590708 7.341198 7.891810 23 C 9.231188 7.661804 7.625739 7.539916 7.941488 24 C 8.353646 6.824207 6.600969 6.600313 6.883945 25 C 7.386293 5.631982 5.349017 5.240462 5.573494 26 C 3.311769 2.515201 1.525465 2.537184 2.999012 27 C 3.726359 3.582284 2.535855 3.621214 3.663817 28 C 4.387835 4.717551 3.805883 4.764231 4.654447 29 C 4.697801 5.074805 4.347838 5.118540 5.095037 30 C 4.370281 4.385465 3.844169 4.417123 4.637818 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222076 6.632730 7.633726 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372605 2.656771 1.930887 2.491872 3.088188 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159099 5.768784 5.885693 4.952571 5.662806 37 H 8.603263 6.548592 6.813767 6.306280 7.047978 38 H 10.065390 8.330690 8.550123 8.270620 8.869494 39 H 8.601538 7.280908 6.943129 7.076742 7.226798 40 H 6.842906 5.148997 4.636393 4.618222 4.802234 41 H 4.011849 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121650 5.430623 6.168659 6.058337 43 H 5.016723 5.061875 4.689567 5.088411 5.348850 44 H 2.727284 1.089853 2.184438 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764735 10.297676 6.772067 27 C 4.878536 7.245946 6.567122 10.543413 7.385566 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575904 8.988717 8.556737 12.921621 9.554519 30 C 5.869211 8.216296 7.963633 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486155 7.766587 32 H 6.769398 7.957494 7.055232 8.848975 7.132076 33 H 5.741946 7.651893 7.229654 11.266997 8.081221 34 H 2.453671 4.203960 3.189466 7.101994 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821016 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782030 4.021508 2.685943 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789721 6.929754 42 H 7.639266 10.054103 9.632431 13.940128 10.624543 43 H 6.509123 8.770625 8.658551 13.618187 9.865808 44 H 3.392226 5.164214 5.014747 9.866633 6.127700 45 H 2.565417 3.951425 3.545405 8.112959 4.480147 46 H 2.769608 4.794699 4.199913 8.596308 5.102744 47 H 2.685561 4.465655 4.390916 9.442398 5.585113 48 H 3.436812 5.699341 5.407593 10.257401 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036394 9.076672 9.033582 7.932801 6.724841 27 C 8.709861 9.618337 9.377318 8.163383 7.079408 28 C 10.089996 11.000043 10.736937 9.502264 8.441030 29 C 10.843786 11.852817 11.716166 10.537007 9.395267 30 C 10.318867 11.426591 11.451800 10.367504 9.138381 31 C 8.964737 10.095000 10.179228 9.145875 7.886347 32 H 7.897567 8.335293 8.060509 7.304390 6.809331 33 H 9.087451 10.043651 10.099979 9.205175 8.157543 34 H 5.115460 6.004632 5.847296 4.733875 3.548338 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929035 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272966 9.067192 8.694536 7.427795 6.444714 42 H 11.920662 12.919042 12.754173 11.554676 10.434265 43 H 11.041195 12.201026 12.310005 11.272550 10.010961 44 H 7.082589 8.235378 8.546628 7.776937 6.547549 45 H 5.411764 6.506777 6.803269 6.090312 4.907057 46 H 6.456043 7.444763 7.324434 6.170480 4.939476 47 H 6.779979 7.937460 8.092187 7.129642 5.816532 48 H 7.837403 8.941967 8.944467 7.836951 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456306 7.219595 7.227889 33 H 3.152499 3.658024 4.063066 4.065653 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091855 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334617 9.148336 10.513964 11.153639 10.504639 38 H 10.052104 10.639380 12.022754 12.845432 12.372759 39 H 8.157790 8.204734 9.491533 10.619061 10.590757 40 H 5.910559 6.148749 7.488550 8.492661 8.328198 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319631 3.649806 4.730408 5.436797 5.220577 47 H 4.009144 4.725440 5.636447 5.960558 5.409211 48 H 2.672754 3.194920 3.929408 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990308 4.953300 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857265 8.765699 8.580891 5.244056 5.209954 37 H 9.128941 8.357996 9.264573 5.643342 6.806753 38 H 11.025908 9.087089 10.880689 7.026845 8.932868 39 H 9.444523 7.352933 9.478013 5.018031 8.082231 40 H 7.134420 6.451065 7.575027 2.764779 5.631660 41 H 3.363251 5.289462 4.212903 3.180145 4.519881 42 H 3.383837 8.000957 4.830054 6.932881 6.050254 43 H 2.132238 8.015209 4.114575 6.555060 4.560108 44 H 2.794211 5.157317 2.689425 3.641588 2.568127 45 H 4.096458 4.594619 3.789564 2.556012 3.026353 46 H 4.243852 7.403124 6.244654 2.663184 3.059891 47 H 4.431887 8.588539 6.842331 3.894747 2.516294 48 H 3.073294 7.889844 5.746785 3.763159 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471199 0.000000 41 H 8.226059 8.822760 10.110533 7.366460 5.468168 42 H 11.089899 12.235955 13.916799 11.595897 9.511490 43 H 9.717332 11.142966 13.115234 11.548819 9.243358 44 H 6.059902 7.092727 9.040045 8.291468 6.109584 45 H 4.859909 5.513345 7.323158 6.660704 4.598814 46 H 5.802615 6.887154 8.469301 6.397163 4.059749 47 H 5.352946 6.961961 8.866388 7.548797 5.158606 48 H 6.692615 8.111357 9.929694 8.104555 5.718484 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491026 6.391107 6.054259 4.763602 4.407401 47 H 4.894165 6.874335 5.987934 4.915778 4.826605 48 H 3.557142 5.135886 4.550706 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794748322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 0.000000127 -0.000000190 2 9 0.000000175 0.000000637 0.000000332 3 9 0.000000130 0.000000701 0.000000215 4 8 -0.000000004 0.000000123 -0.000000029 5 7 0.000000415 -0.000000171 0.000000649 6 7 -0.000000007 -0.000000131 0.000000213 7 7 0.000000553 0.000000068 0.000000629 8 7 -0.000000107 -0.000000163 0.000000016 9 7 -0.000000327 -0.000001383 -0.000000454 10 6 0.000000223 -0.000000307 0.000000671 11 6 0.000000081 -0.000000016 0.000000526 12 6 0.000000221 0.000000316 0.000000310 13 6 0.000000126 0.000000095 0.000000102 14 6 -0.000000019 0.000000370 -0.000000166 15 6 -0.000000107 0.000000361 -0.000000317 16 6 -0.000000056 0.000000081 -0.000000136 17 6 0.000000121 -0.000000258 -0.000000278 18 6 -0.000000164 -0.000000260 -0.000000196 19 6 -0.000000684 -0.000000957 -0.000000781 20 6 -0.000000251 -0.000000438 -0.000000550 21 6 -0.000000238 -0.000000695 -0.000000352 22 6 -0.000000312 -0.000000868 -0.000000341 23 6 -0.000000240 -0.000000961 -0.000000466 24 6 -0.000000338 -0.000000741 -0.000000424 25 6 -0.000000345 -0.000000452 -0.000000305 26 6 0.000000145 0.000000455 0.000000133 27 6 -0.000000007 0.000000499 0.000000296 28 6 0.000000355 0.000000643 0.000000040 29 6 0.000000198 0.000000850 0.000000362 30 6 0.000000192 0.000000829 0.000000426 31 6 0.000000383 0.000000559 0.000000151 32 1 0.000000274 -0.000000394 0.000000603 33 1 0.000000375 0.000000272 0.000000621 34 1 -0.000000054 0.000000007 -0.000000095 35 1 0.000000084 0.000000404 0.000000057 36 1 -0.000000242 -0.000000268 -0.000000298 37 1 -0.000000225 -0.000000646 -0.000000274 38 1 -0.000000339 -0.000000998 -0.000000439 39 1 -0.000000387 -0.000000742 -0.000000499 40 1 -0.000000242 -0.000000404 -0.000000331 41 1 0.000000089 0.000000328 0.000000063 42 1 0.000000328 0.000000992 0.000000335 43 1 0.000000357 0.000000934 0.000000420 44 1 0.000000239 0.000000170 0.000000423 45 1 0.000000110 -0.000000077 0.000000171 46 1 -0.000000129 0.000000366 -0.000000317 47 1 -0.000000119 0.000000516 -0.000000355 48 1 -0.000000042 0.000000625 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000055 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 77 DE= -6.82D-11 DEPred=-3.12D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00304 0.00373 0.00494 0.00786 Eigenvalues --- 0.00937 0.01005 0.01205 0.01590 0.01654 Eigenvalues --- 0.01819 0.01900 0.02019 0.02109 0.02126 Eigenvalues --- 0.02175 0.02193 0.02214 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02291 0.02299 0.02330 0.02366 0.02446 Eigenvalues --- 0.02494 0.02506 0.02707 0.03284 0.04409 Eigenvalues --- 0.04658 0.04878 0.05111 0.05422 0.05506 Eigenvalues --- 0.05615 0.06043 0.06659 0.06827 0.06999 Eigenvalues --- 0.07660 0.08448 0.08651 0.09534 0.12710 Eigenvalues --- 0.14896 0.15550 0.15794 0.15933 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16034 0.16049 0.16240 0.17462 0.17885 Eigenvalues --- 0.19030 0.19311 0.21393 0.21979 0.22085 Eigenvalues --- 0.22873 0.23119 0.23268 0.23542 0.23836 Eigenvalues --- 0.24156 0.24633 0.24865 0.24968 0.25021 Eigenvalues --- 0.25072 0.25708 0.26050 0.26424 0.26942 Eigenvalues --- 0.28573 0.29563 0.30261 0.30358 0.32059 Eigenvalues --- 0.33215 0.33807 0.34051 0.34571 0.34687 Eigenvalues --- 0.34771 0.34969 0.35038 0.35477 0.35530 Eigenvalues --- 0.35555 0.35571 0.35599 0.35601 0.35790 Eigenvalues --- 0.35941 0.36052 0.36280 0.36357 0.38234 Eigenvalues --- 0.39042 0.40235 0.40987 0.42708 0.42941 Eigenvalues --- 0.43446 0.43573 0.45970 0.46119 0.46570 Eigenvalues --- 0.47052 0.47341 0.47899 0.47965 0.48443 Eigenvalues --- 0.48652 0.49097 0.50797 0.50924 0.52118 Eigenvalues --- 0.52792 0.53787 0.54292 0.55959 0.60054 Eigenvalues --- 0.64405 0.67051 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.12714605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47970034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 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0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.240266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976130 7.927278 6.670280 2 9 0 -1.999790 10.813973 2.821635 3 9 0 2.358001 9.390886 -0.063525 4 8 0 1.085916 8.421970 4.459207 5 7 0 1.126902 11.192023 5.092795 6 7 0 2.131372 10.913727 5.954367 7 7 0 2.718888 12.602322 4.577017 8 7 0 -0.490003 7.382028 6.489530 9 7 0 3.765239 4.253723 11.995081 10 6 0 3.058235 11.782601 5.605720 11 6 0 1.499047 12.197949 4.282333 12 6 0 -0.103106 10.428076 5.111493 13 6 0 -0.055683 9.191855 4.174608 14 6 0 -1.349049 8.335749 4.370745 15 6 0 -1.361796 7.112858 3.442862 16 6 0 -1.474879 7.878242 5.800910 17 6 0 -2.192338 7.232050 8.032924 18 6 0 -0.872885 7.015633 7.765423 19 6 0 2.983646 4.723199 11.282502 20 6 0 0.122265 6.433583 8.683377 21 6 0 -0.113931 6.374990 10.060934 22 6 0 0.817874 5.813103 10.915501 23 6 0 2.013634 5.304216 10.400047 24 6 0 2.264788 5.365247 9.026973 25 6 0 1.323956 5.926305 8.180219 26 6 0 0.064277 9.651575 2.725018 27 6 0 1.173760 9.302394 1.959476 28 6 0 1.274980 9.743797 0.651904 29 6 0 0.308097 10.531840 0.054439 30 6 0 -0.803976 10.887737 0.806867 31 6 0 -0.902308 10.445323 2.112526 32 1 0 4.010728 11.832295 6.114326 33 1 0 0.857138 12.599582 3.511673 34 1 0 0.928659 7.988725 5.319978 35 1 0 -2.207871 8.968097 4.136633 36 1 0 -2.742459 7.007138 8.933766 37 1 0 -1.027016 6.786754 10.475332 38 1 0 0.628516 5.773620 11.981776 39 1 0 3.192698 4.971284 8.629060 40 1 0 1.513621 5.968830 7.114982 41 1 0 1.952173 8.688751 2.391549 42 1 0 0.426752 10.856156 -0.972141 43 1 0 -1.595487 11.502493 0.395455 44 1 0 -0.928347 11.083141 4.832843 45 1 0 -0.246572 10.104546 6.141774 46 1 0 -0.475945 6.499782 3.616255 47 1 0 -2.249438 6.504232 3.627341 48 1 0 -1.371511 7.421332 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909004 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475572 3.882949 5.598869 2.841884 0.000000 6 N 5.959697 5.185602 6.211718 3.088257 1.352301 7 N 7.659701 5.342797 5.654926 4.489522 2.188467 8 N 2.551626 5.245108 7.422208 2.772583 4.368216 9 N 9.343156 12.665882 13.182593 9.019006 10.136192 10 C 7.239501 5.854314 6.192816 4.061819 2.083728 11 C 6.630847 4.036197 5.244415 3.802628 1.344332 12 C 4.115590 2.998296 5.823540 2.421510 1.448061 13 C 4.044323 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994128 5.875226 2.438096 3.848375 15 C 3.699403 3.806733 5.596521 2.956016 5.055243 16 C 1.735502 4.215463 7.167332 2.941679 4.272216 17 C 1.718857 6.326514 9.535127 4.993427 5.945006 18 C 2.540487 6.335483 8.796186 4.092158 5.346431 19 C 8.188873 11.555017 12.284587 7.989971 9.143613 20 C 3.985440 7.619117 9.500129 4.767171 6.045190 21 C 4.700885 8.698763 10.849459 6.083511 7.030354 22 C 6.073394 9.922631 11.649530 6.968628 7.932981 23 C 6.759391 10.193004 11.238586 6.773082 7.976183 24 C 6.291679 9.294163 9.942416 5.621191 7.122069 25 C 4.977404 7.978158 9.001771 4.486752 6.107274 26 C 5.270899 2.370839 3.620097 2.358620 3.018033 27 C 6.426835 3.619339 2.345802 2.651701 3.659315 28 C 7.588974 4.071502 1.345110 4.034665 4.673414 29 C 7.831938 3.614321 2.348999 4.945557 5.146971 30 C 6.918250 2.344078 3.605030 4.794922 4.710632 31 C 5.604856 1.357647 4.059144 3.681562 3.682018 32 H 8.023368 6.928573 6.845278 4.787928 3.125689 33 H 6.819177 3.438981 5.032927 4.289825 2.133996 34 H 4.132127 4.774889 5.743795 0.976401 3.217457 35 H 2.844802 2.275912 6.218300 3.354302 4.120777 36 H 2.454512 7.238901 10.613586 6.056393 6.873011 37 H 4.424733 8.703095 11.371339 6.582718 7.281309 38 H 6.770798 10.780600 12.695079 7.988243 8.778698 39 H 7.115417 9.737820 9.787269 5.808050 7.447837 40 H 4.918450 7.365617 7.997151 3.640601 5.614316 41 H 6.570811 4.507722 2.585552 2.257605 3.774146 42 H 8.863664 4.503623 2.588884 5.988263 6.114447 43 H 7.352671 2.554187 4.505509 5.761390 5.438087 44 H 4.186772 2.294645 6.135000 3.358376 2.074482 45 H 3.531332 3.821045 6.767485 2.727200 2.041909 46 H 4.197110 4.643896 5.470879 2.616254 5.173627 47 H 3.436949 4.391509 6.571435 3.936281 5.960084 48 H 4.593339 3.476459 4.882471 3.361001 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138676 11.217024 7.629186 0.000000 10 C 1.317411 1.358429 5.721552 9.899888 0.000000 11 C 2.201082 1.318472 5.658722 11.301895 2.086848 12 C 2.437044 3.602312 3.365574 10.023498 3.474633 13 C 3.303876 4.414913 2.970349 10.007217 4.296106 14 C 4.611633 5.898669 2.477255 10.047357 5.729756 15 C 5.740774 6.933434 3.180355 10.373119 6.783888 16 C 4.716223 6.434479 1.300156 8.886154 5.985920 17 C 6.047281 8.056255 2.302716 7.749957 7.359847 18 C 5.244103 7.367351 1.381575 6.857868 6.545381 19 C 8.212065 10.349599 6.489082 1.157180 9.059060 20 C 5.617445 7.852259 2.467263 5.384277 6.834024 21 C 6.519617 8.768003 3.729676 4.825832 7.691152 22 C 7.235640 9.480703 4.874556 3.504870 8.297463 23 C 7.158529 9.363088 5.087008 2.591484 8.126884 24 C 6.343842 8.507853 4.253810 3.506637 7.315529 25 C 5.520933 7.713501 2.875414 4.828102 6.628119 26 C 4.036658 4.379928 4.430533 11.347599 4.669422 27 C 4.412774 4.486476 5.193968 11.529016 4.795599 28 C 5.497114 5.065821 6.539953 12.845620 5.645973 29 C 6.187029 5.527434 7.208930 13.926433 6.320157 30 C 5.925681 5.437315 6.684402 13.786370 6.224664 31 C 4.917557 4.882563 5.358351 12.561321 5.447625 32 H 2.097936 2.150607 6.340523 9.595744 1.080922 33 H 3.229944 2.145013 6.156727 12.250658 3.146001 34 H 3.225617 5.004217 1.936114 8.158029 4.360073 35 H 5.091038 6.137954 3.317048 10.938856 6.149107 36 H 6.920440 8.950623 3.344905 7.700849 8.217603 37 H 6.888137 9.090805 4.065631 5.629528 8.084607 38 H 8.062812 10.287433 5.831195 3.485584 9.092056 39 H 6.602501 8.653108 4.894033 3.488954 7.453368 40 H 5.116703 7.203968 2.530382 5.641519 6.201906 41 H 4.204320 4.547544 4.946231 10.732405 4.596322 42 H 7.133411 6.252690 8.281698 14.929382 7.145016 43 H 6.718455 6.108103 7.438956 14.691269 6.991599 44 H 3.263189 3.959252 4.078602 10.953007 4.120609 45 H 2.518832 4.181065 2.755412 9.197171 3.744993 46 H 5.634517 6.954927 3.005705 9.655938 6.660073 47 H 6.637032 7.922931 3.472500 10.547995 7.742516 48 H 6.093255 6.951985 4.187381 11.338385 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459869 2.976358 2.526767 1.506824 2.481732 17 C 7.235565 4.807726 4.826254 3.916739 4.666120 18 C 6.679400 4.390977 4.277583 3.673320 4.351210 19 C 10.347864 8.952933 8.929085 8.921611 9.276491 20 C 7.381912 5.363312 5.288547 4.937792 5.488793 21 C 8.360669 6.397233 6.525868 6.143968 6.774990 22 C 9.231965 7.472128 7.590699 7.341194 7.891810 23 C 9.231186 7.661811 7.625740 7.539915 7.941482 24 C 8.353669 6.824232 6.600982 6.600315 6.883934 25 C 7.386318 5.632009 5.349031 5.240464 5.573484 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726355 3.582284 2.535855 3.621213 3.663816 28 C 4.387833 4.717551 3.805883 4.764231 4.654446 29 C 4.697805 5.074806 4.347837 5.118539 5.095036 30 C 4.370289 4.385466 3.844169 4.417122 4.637817 31 C 3.680525 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222080 6.632731 7.633729 33 H 1.080404 2.863028 3.589613 4.877041 5.918829 34 H 4.372599 2.656773 1.930887 2.491871 3.088186 35 H 4.918782 2.740790 2.164122 1.091901 2.153851 36 H 8.159088 5.768776 5.885690 4.952571 5.662812 37 H 8.603212 6.548557 6.813745 6.306273 7.047982 38 H 10.065349 8.330668 8.550107 8.270615 8.869496 39 H 8.601580 7.280946 6.943150 7.076746 7.226783 40 H 6.842956 5.149044 4.636422 4.618228 4.802217 41 H 4.011840 3.827208 2.732014 3.865216 3.817210 42 H 5.528084 6.121650 5.430623 6.168658 6.058336 43 H 5.016734 5.061876 4.689567 5.088411 5.348850 44 H 2.727288 1.089852 2.184440 2.817567 4.228838 45 H 3.299552 1.089373 2.176967 2.735076 4.180676 46 H 6.067402 4.219744 2.781301 2.168488 1.091173 47 H 6.848252 4.712324 3.512176 2.172050 1.091955 48 H 5.883347 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606428 5.700695 0.000000 20 C 3.598128 2.533381 1.473684 4.227099 0.000000 21 C 4.718024 3.027730 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452171 2.418935 23 C 6.320396 5.197116 4.266402 1.434304 2.792796 24 C 5.541456 4.933463 3.763014 2.452833 2.418637 25 C 4.159885 3.753796 2.486926 3.718359 1.398057 26 C 3.869731 6.254621 5.764734 10.297677 6.772066 27 C 4.878536 7.245944 6.567120 10.543411 7.385565 28 C 6.128154 8.532913 7.915703 11.880048 8.763037 29 C 6.575904 8.988716 8.556735 12.921620 9.554518 30 C 5.869210 8.216294 7.963632 12.731321 9.095978 31 C 4.530112 6.858601 6.612026 11.486156 7.766587 32 H 6.769390 7.957468 7.055214 8.848965 7.132059 33 H 5.741947 7.651889 7.229651 11.266997 8.081219 34 H 2.453670 4.203957 3.189463 7.101994 3.792254 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597061 2.932286 37 H 4.821011 2.742557 2.723921 4.582050 2.157933 38 H 6.859797 5.067314 4.644829 2.671891 3.401659 39 H 6.183454 5.870694 4.631867 2.673201 3.401298 40 H 3.782033 4.021501 2.685942 4.591382 2.147494 41 H 4.901566 7.150109 6.297524 9.789718 6.929751 42 H 7.639266 10.054102 9.632430 13.940127 10.624541 43 H 6.509123 8.770624 8.658551 13.618189 9.865808 44 H 3.392230 5.164212 5.014751 9.866643 6.127706 45 H 2.565415 3.951415 3.545404 8.112970 4.480151 46 H 2.769609 4.794703 4.199912 8.596299 5.102740 47 H 2.685562 4.465662 4.390917 9.442390 5.585111 48 H 3.436812 5.699345 5.407593 10.257394 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036382 9.076662 9.033582 7.932812 6.724853 27 C 8.709849 9.618326 9.377316 8.163393 7.079419 28 C 10.089984 11.000033 10.736936 9.502273 8.441040 29 C 10.843775 11.852807 11.716165 10.537016 9.395277 30 C 10.318856 11.426583 11.451801 10.367514 9.138392 31 C 8.964727 10.094992 10.179229 9.145887 7.886359 32 H 7.897513 8.335243 8.060497 7.304419 6.809359 33 H 9.087428 10.043630 10.099978 9.205195 8.157565 34 H 5.115447 6.004622 5.847296 4.733888 3.548354 35 H 6.797509 8.066113 8.394968 7.543251 6.170647 36 H 2.929041 4.246053 5.260261 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272953 9.067180 8.694533 7.427804 6.444724 42 H 11.920651 12.919032 12.754172 11.554685 10.434275 43 H 11.041186 12.201018 12.310007 11.272560 10.010972 44 H 7.082577 8.235370 8.546636 7.776963 6.547576 45 H 5.411746 6.506766 6.803278 6.090341 4.907088 46 H 6.456044 7.444762 7.324426 6.170467 4.939462 47 H 6.779986 7.937464 8.092180 7.129625 5.816514 48 H 7.837403 8.941965 8.944461 7.836942 6.554069 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640694 5.631302 6.456330 7.219619 7.227910 33 H 3.152491 3.658007 4.063050 4.065645 3.606339 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308856 8.321400 9.603039 10.028553 9.212125 37 H 8.334596 9.148315 10.513944 11.153618 10.504619 38 H 10.052089 10.639363 12.022738 12.845416 12.372745 39 H 8.157810 8.204753 9.491551 10.619079 10.590775 40 H 5.910584 6.148773 7.488572 8.492681 8.328218 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032633 45 H 3.460641 4.489144 5.708234 6.127470 5.420823 46 H 3.319630 3.649805 4.730407 5.436796 5.220576 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672753 3.194919 3.929406 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486603 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990308 4.953290 0.000000 35 H 2.825544 7.126421 4.792967 3.492463 0.000000 36 H 7.857263 8.765667 8.580887 5.244053 5.209955 37 H 9.128921 8.357914 9.264532 5.643321 6.806745 38 H 11.025893 9.087017 10.880656 7.026830 8.932864 39 H 9.444542 7.352995 9.478049 5.018052 8.082237 40 H 7.134443 6.451130 7.575070 2.764814 5.631667 41 H 3.363251 5.289479 4.212882 3.180144 4.519880 42 H 3.383837 8.000983 4.830046 6.932880 6.050254 43 H 2.132238 8.015229 4.114582 6.555059 4.560108 44 H 2.794210 5.157315 2.689431 3.641590 2.568132 45 H 4.096457 4.594614 3.789566 2.556016 3.026351 46 H 4.243852 7.403127 6.244646 2.663181 3.059891 47 H 4.431886 8.588540 6.842330 3.894745 2.516293 48 H 3.073293 7.889851 5.746780 3.763156 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316838 0.000000 38 H 4.709077 2.456950 0.000000 39 H 6.282009 4.950821 4.296449 0.000000 40 H 4.743446 4.291361 4.950475 2.471199 0.000000 41 H 8.226056 8.822738 10.110515 7.366479 5.468192 42 H 11.089897 12.235935 13.916783 11.595914 9.511509 43 H 9.717331 11.142947 13.115221 11.548838 9.243378 44 H 6.059899 7.092697 9.040027 8.291506 6.109627 45 H 4.859898 5.513307 7.323136 6.660747 4.598865 46 H 5.802621 6.887159 8.469303 6.397144 4.059726 47 H 5.352955 6.961976 8.866397 7.548772 5.158576 48 H 6.692620 8.111360 9.929695 8.104542 5.718470 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965370 4.506811 0.000000 45 H 4.571996 7.185128 6.065807 1.770809 0.000000 46 H 3.491024 6.391106 6.054258 4.763604 4.407401 47 H 4.894164 6.874334 5.987934 4.915782 4.826604 48 H 3.557141 5.135885 4.550705 4.420700 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794386508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000162 0.000000106 -0.000000055 2 9 0.000000327 0.000000588 0.000000266 3 9 0.000000343 0.000000632 0.000000050 4 8 0.000000175 -0.000000014 -0.000000014 5 7 0.000000168 0.000000316 0.000000217 6 7 0.000000269 -0.000000174 0.000000796 7 7 0.000000187 0.000000131 0.000000894 8 7 -0.000000312 0.000000152 -0.000000514 9 7 -0.000000581 -0.000001212 -0.000000719 10 6 0.000000393 -0.000000477 0.000000175 11 6 0.000000318 -0.000000172 0.000000589 12 6 0.000000143 -0.000000169 0.000000183 13 6 -0.000000244 0.000000374 0.000000062 14 6 0.000000107 0.000000378 -0.000000004 15 6 -0.000000168 0.000000492 -0.000000208 16 6 0.000000363 -0.000000120 -0.000000042 17 6 -0.000000334 -0.000000146 -0.000000311 18 6 -0.000000168 -0.000000295 -0.000000158 19 6 -0.000000303 -0.000001209 -0.000000389 20 6 -0.000000202 -0.000000483 -0.000000286 21 6 -0.000000257 -0.000000746 -0.000000271 22 6 -0.000000366 -0.000000882 -0.000000517 23 6 -0.000000353 -0.000000898 -0.000000462 24 6 -0.000000333 -0.000000672 -0.000000390 25 6 -0.000000171 -0.000000478 -0.000000423 26 6 0.000000190 0.000000420 0.000000202 27 6 0.000000300 0.000000432 0.000000013 28 6 -0.000000184 0.000000775 0.000000499 29 6 0.000000423 0.000000799 0.000000191 30 6 0.000000360 0.000000798 0.000000312 31 6 0.000000043 0.000000704 0.000000382 32 1 0.000000257 -0.000000398 0.000000572 33 1 0.000000410 0.000000288 0.000000685 34 1 -0.000000019 -0.000000083 0.000000004 35 1 0.000000041 0.000000462 0.000000044 36 1 -0.000000200 -0.000000271 -0.000000310 37 1 -0.000000248 -0.000000723 -0.000000271 38 1 -0.000000380 -0.000001060 -0.000000411 39 1 -0.000000318 -0.000000696 -0.000000520 40 1 -0.000000196 -0.000000332 -0.000000393 41 1 0.000000049 0.000000365 0.000000028 42 1 0.000000282 0.000000988 0.000000403 43 1 0.000000313 0.000000954 0.000000428 44 1 0.000000199 0.000000221 0.000000323 45 1 0.000000100 -0.000000045 0.000000286 46 1 -0.000000105 0.000000338 -0.000000326 47 1 -0.000000125 0.000000470 -0.000000369 48 1 -0.000000030 0.000000571 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000429 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 0.000000076 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= 3.18D-11 DEPred=-1.24D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00312 0.00357 0.00391 0.00791 Eigenvalues --- 0.00946 0.00997 0.01207 0.01588 0.01656 Eigenvalues --- 0.01819 0.01902 0.02019 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02241 0.02255 0.02263 0.02273 Eigenvalues --- 0.02290 0.02299 0.02329 0.02374 0.02442 Eigenvalues --- 0.02492 0.02503 0.02718 0.03287 0.04370 Eigenvalues --- 0.04661 0.05036 0.05110 0.05395 0.05510 Eigenvalues --- 0.05614 0.06045 0.06657 0.06850 0.07382 Eigenvalues --- 0.07517 0.08435 0.08685 0.09528 0.12664 Eigenvalues --- 0.14928 0.15372 0.15818 0.15938 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16033 0.16045 0.16259 0.17489 0.18020 Eigenvalues --- 0.19008 0.19276 0.21394 0.21876 0.22017 Eigenvalues --- 0.22658 0.23071 0.23331 0.23525 0.23842 Eigenvalues --- 0.24153 0.24606 0.24842 0.24968 0.25016 Eigenvalues --- 0.25077 0.25706 0.26040 0.26435 0.26723 Eigenvalues --- 0.28576 0.29554 0.30167 0.30370 0.32294 Eigenvalues --- 0.33224 0.33787 0.34062 0.34571 0.34693 Eigenvalues --- 0.34775 0.34964 0.35039 0.35480 0.35530 Eigenvalues --- 0.35547 0.35569 0.35590 0.35604 0.35808 Eigenvalues --- 0.35968 0.36028 0.36268 0.36378 0.38049 Eigenvalues --- 0.39128 0.40228 0.40841 0.42678 0.42873 Eigenvalues --- 0.43491 0.43531 0.45626 0.46103 0.46492 Eigenvalues --- 0.47055 0.47334 0.47858 0.47956 0.48259 Eigenvalues --- 0.48642 0.48916 0.50643 0.50950 0.52115 Eigenvalues --- 0.52809 0.53712 0.54053 0.56144 0.59912 Eigenvalues --- 0.64628 0.67334 1.29654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.24432444D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51308272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11370 -0.00000 0.00000 -0.00001 -0.00001 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 0.00000 0.00000 -0.00001 -0.00001 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95497 -0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 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0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.882651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927247 6.670272 2 9 0 -1.999779 10.813996 2.821648 3 9 0 2.357981 9.390862 -0.063537 4 8 0 1.085907 8.421949 4.459195 5 7 0 1.126929 11.192004 5.092788 6 7 0 2.131409 10.913692 5.954344 7 7 0 2.718917 12.602297 4.577003 8 7 0 -0.490007 7.382039 6.489536 9 7 0 3.765252 4.253776 11.995101 10 6 0 3.058273 11.782563 5.605692 11 6 0 1.499069 12.197936 4.282331 12 6 0 -0.103085 10.428068 5.111496 13 6 0 -0.055684 9.191849 4.174607 14 6 0 -1.349059 8.335759 4.370750 15 6 0 -1.361833 7.112874 3.442859 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192351 7.232020 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983655 4.723241 11.282518 20 6 0 0.122260 6.433586 8.683380 21 6 0 -0.113976 6.374911 10.060927 22 6 0 0.817833 5.813037 10.915498 23 6 0 2.013640 5.304244 10.400059 24 6 0 2.264834 5.365355 9.026996 25 6 0 1.323997 5.926400 8.180238 26 6 0 0.064273 9.651572 2.725017 27 6 0 1.173749 9.302379 1.959469 28 6 0 1.274968 9.743784 0.651898 29 6 0 0.308092 10.531841 0.054440 30 6 0 -0.803973 10.887751 0.806874 31 6 0 -0.902304 10.445333 2.112532 32 1 0 4.010774 11.832245 6.114285 33 1 0 0.857152 12.599580 3.511684 34 1 0 0.928654 7.988713 5.319972 35 1 0 -2.207874 8.968121 4.136650 36 1 0 -2.742478 7.007095 8.933751 37 1 0 -1.027098 6.786600 10.475317 38 1 0 0.628442 5.773491 11.981764 39 1 0 3.192779 4.971465 8.629093 40 1 0 1.513695 5.968984 7.115010 41 1 0 1.952156 8.688725 2.391536 42 1 0 0.426747 10.856159 -0.972139 43 1 0 -1.595478 11.502517 0.395467 44 1 0 -0.928323 11.083141 4.832856 45 1 0 -0.246545 10.104535 6.141777 46 1 0 -0.475988 6.499786 3.616238 47 1 0 -2.249481 6.504259 3.627345 48 1 0 -1.371557 7.421355 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909025 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797090 0.000000 5 N 5.475610 3.882946 5.598865 2.841888 0.000000 6 N 5.959740 5.185599 6.211702 3.088256 1.352300 7 N 7.659739 5.342788 5.654927 4.489534 2.188467 8 N 2.551626 5.245107 7.422208 2.772580 4.368205 9 N 9.343158 12.665872 13.182595 9.019003 10.136157 10 C 7.239543 5.854307 6.192802 4.061824 2.083728 11 C 6.630881 4.036189 5.244422 3.802639 1.344332 12 C 4.115624 2.998298 5.823539 2.421511 1.448061 13 C 4.044336 2.870778 4.881316 1.406047 2.498449 14 C 2.846418 2.994130 5.875226 2.438096 3.848374 15 C 3.699379 3.806729 5.596522 2.956019 5.055245 16 C 1.735502 4.215469 7.167332 2.941679 4.272222 17 C 1.718857 6.326528 9.535128 4.993434 5.945035 18 C 2.540487 6.335488 8.796188 4.092162 5.346438 19 C 8.188875 11.555009 12.284588 7.989969 9.143581 20 C 3.985441 7.619118 9.500131 4.767173 6.045184 21 C 4.700882 8.698787 10.849484 6.083542 7.030408 22 C 6.073392 9.922648 11.649553 6.968653 7.933018 23 C 6.759393 10.192998 11.238588 6.773081 7.976158 24 C 6.291684 9.294136 9.942393 5.621160 7.121984 25 C 4.977409 7.978131 9.001747 4.486715 6.107190 26 C 5.270908 2.370839 3.620097 2.358619 3.018030 27 C 6.426840 3.619339 2.345802 2.651698 3.659311 28 C 7.588978 4.071502 1.345109 4.034663 4.673409 29 C 7.831945 3.614321 2.348999 4.945555 5.146966 30 C 6.918262 2.344078 3.605030 4.794921 4.710627 31 C 5.604870 1.357648 4.059144 3.681562 3.682014 32 H 8.023413 6.928566 6.845258 4.787931 3.125688 33 H 6.819203 3.438970 5.032948 4.289838 2.133996 34 H 4.132135 4.774889 5.743794 0.976401 3.217452 35 H 2.844802 2.275916 6.218305 3.354301 4.120773 36 H 2.454509 7.238916 10.613586 6.056401 6.873046 37 H 4.424728 8.703142 11.371384 6.582771 7.281417 38 H 6.770794 10.780630 12.695116 7.988282 8.778768 39 H 7.115423 9.737774 9.787225 5.807994 7.447704 40 H 4.918460 7.365569 7.997100 3.640520 5.614170 41 H 6.570812 4.507722 2.585551 2.257603 3.774144 42 H 8.863670 4.503623 2.588884 5.988261 6.114441 43 H 7.352685 2.554187 4.505509 5.761390 5.438082 44 H 4.186806 2.294649 6.135003 3.358376 2.074482 45 H 3.531374 3.821050 6.767482 2.727198 2.041910 46 H 4.197088 4.643891 5.470873 2.616258 5.173630 47 H 3.436909 4.391507 6.571438 3.936283 5.960085 48 H 4.593316 3.476450 4.882478 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430668 6.419195 0.000000 9 N 9.138636 11.216987 7.629188 0.000000 10 C 1.317411 1.358428 5.721546 9.899849 0.000000 11 C 2.201082 1.318472 5.658713 11.301861 2.086848 12 C 2.437045 3.602312 3.365560 10.023469 3.474633 13 C 3.303874 4.414917 2.970344 10.007209 4.296107 14 C 4.611634 5.898671 2.477258 10.047362 5.729757 15 C 5.740777 6.933439 3.180373 10.373152 6.783892 16 C 4.716232 6.434486 1.300156 8.886156 5.985929 17 C 6.047319 8.056287 2.302716 7.749960 7.359886 18 C 5.244117 7.367362 1.381575 6.857869 6.545396 19 C 8.212030 10.349567 6.489084 1.157180 9.059026 20 C 5.617443 7.852258 2.467263 5.384278 6.834025 21 C 6.519686 8.768070 3.729684 4.825831 7.691228 22 C 7.235690 9.480753 4.874562 3.504870 8.297520 23 C 7.158503 9.363065 5.087010 2.591483 8.126859 24 C 6.343740 8.507759 4.253806 3.506637 7.315424 25 C 5.520833 7.713411 2.875408 4.828102 6.628020 26 C 4.036651 4.379928 4.430531 11.347594 4.669416 27 C 4.412762 4.486479 5.193967 11.529015 4.795590 28 C 5.497100 5.065820 6.539953 12.845620 5.645960 29 C 6.187016 5.527426 7.208930 13.926430 6.320143 30 C 5.925671 5.437305 6.684402 13.786364 6.224651 31 C 4.917549 4.882556 5.358350 12.561314 5.447616 32 H 2.097935 2.150607 6.340518 9.595700 1.080922 33 H 3.229944 2.145013 6.156718 12.250627 3.146001 34 H 3.225609 5.004219 1.936112 8.158026 4.360071 35 H 5.091035 6.137949 3.317046 10.938854 6.149104 36 H 6.920487 8.950664 3.344906 7.700855 8.217651 37 H 6.888269 9.090933 4.065645 5.629526 8.084748 38 H 8.062901 10.287525 5.831203 3.485583 9.092158 39 H 6.602337 8.652952 4.894026 3.488955 7.453194 40 H 5.116527 7.203810 2.530369 5.641518 6.201731 41 H 4.204309 4.547553 4.946229 10.732406 4.596317 42 H 7.133397 6.252681 8.281699 14.929380 7.145000 43 H 6.718446 6.108090 7.438957 14.691262 6.991585 44 H 3.263190 3.959249 4.078586 10.952973 4.120609 45 H 2.518835 4.181064 2.755394 9.197135 3.744995 46 H 5.634521 6.954936 3.005729 9.655983 6.660080 47 H 6.637034 7.922935 3.472518 10.548033 7.742519 48 H 6.093256 6.951990 4.187397 11.338420 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551853 0.000000 14 C 4.799589 2.545371 1.563387 0.000000 15 C 5.894687 3.919096 2.561956 1.535120 0.000000 16 C 5.459875 2.976363 2.526769 1.506824 2.481731 17 C 7.235592 4.807749 4.826264 3.916739 4.666109 18 C 6.679407 4.390979 4.277586 3.673323 4.351217 19 C 10.347834 8.952906 8.929078 8.921616 9.276522 20 C 7.381908 5.363303 5.288546 4.937796 5.488810 21 C 8.360724 6.397270 6.525895 6.143979 6.774996 22 C 9.232005 7.472151 7.590719 7.341204 7.891822 23 C 9.231163 7.661788 7.625734 7.539920 7.941511 24 C 8.353586 6.824166 6.600950 6.600315 6.883976 25 C 7.386236 5.631941 5.348996 5.240462 5.573523 26 C 3.311772 2.515201 1.525466 2.537185 2.999011 27 C 3.726362 3.582284 2.535854 3.621213 3.663817 28 C 4.387838 4.717551 3.805883 4.764232 4.654446 29 C 4.697804 5.074806 4.347837 5.118540 5.095034 30 C 4.370284 4.385467 3.844170 4.417124 4.637814 31 C 3.680521 3.103681 2.557370 3.122409 3.617489 32 H 3.130247 4.461069 5.222080 6.632732 7.633733 33 H 1.080404 2.863026 3.589620 4.877041 5.918833 34 H 4.372600 2.656766 1.930885 2.491875 3.088200 35 H 4.918776 2.740786 2.164121 1.091901 2.153851 36 H 8.159121 5.768803 5.885700 4.952570 5.662797 37 H 8.603322 6.548638 6.813796 6.306290 7.047976 38 H 10.065424 8.330715 8.550141 8.270627 8.869501 39 H 8.601446 7.280847 6.943097 7.076741 7.226835 40 H 6.842815 5.148930 4.636354 4.618219 4.802274 41 H 4.011852 3.827207 2.732013 3.865215 3.817212 42 H 5.528083 6.121650 5.430623 6.168660 6.058334 43 H 5.016726 5.061878 4.689568 5.088413 5.348846 44 H 2.727284 1.089852 2.184440 2.817564 4.228836 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067408 4.219746 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716936 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452833 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398056 26 C 3.869733 6.254628 5.764737 10.297672 6.772067 27 C 4.878536 7.245948 6.567122 10.543410 7.385566 28 C 6.128155 8.532917 7.915706 11.880048 8.763039 29 C 6.575906 8.988721 8.556738 12.921618 9.554519 30 C 5.869214 8.216303 7.963637 12.731316 9.095979 31 C 4.530116 6.858611 6.612030 11.486150 7.766588 32 H 6.769400 7.957510 7.055231 8.848928 7.132061 33 H 5.741949 7.651909 7.229654 11.266969 8.081212 34 H 2.453672 4.203964 3.189468 7.101992 3.792256 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932290 37 H 4.821022 2.742542 2.723922 4.582048 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782028 4.021515 2.685945 4.591381 2.147494 41 H 4.901564 7.150111 6.297525 9.789719 6.929752 42 H 7.639268 10.054107 9.632433 13.940125 10.624543 43 H 6.509128 8.770634 8.658556 13.618183 9.865809 44 H 3.392231 5.164231 5.014749 9.866612 6.127693 45 H 2.565420 3.951444 3.545406 8.112936 4.480137 46 H 2.769610 4.794695 4.199924 8.596341 5.102765 47 H 2.685559 4.465641 4.390921 9.442425 5.585127 48 H 3.436812 5.699334 5.407600 10.257427 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036408 9.076683 9.033579 7.932784 6.724823 27 C 8.709875 9.618348 9.377316 8.163367 7.079390 28 C 10.090010 11.000055 10.736936 9.502249 8.441014 29 C 10.843800 11.852828 11.716164 10.536991 9.395251 30 C 10.318881 11.426602 11.451798 10.367489 9.138366 31 C 8.964752 10.095011 10.179225 9.145860 7.886332 32 H 7.897597 8.335308 8.060471 7.304304 6.809253 33 H 9.087474 10.043663 10.099956 9.205121 8.157492 34 H 5.115475 6.004644 5.847294 4.733858 3.548317 35 H 6.797515 8.066116 8.394966 7.543243 6.170639 36 H 2.929028 4.246046 5.260268 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272980 9.067204 8.694534 7.427778 6.444694 42 H 11.920676 12.919053 12.754171 11.554661 10.434251 43 H 11.041210 12.201037 12.310003 11.272536 10.010948 44 H 7.082607 8.235386 8.546610 7.776898 6.547510 45 H 5.411784 6.506786 6.803249 6.090266 4.907009 46 H 6.456056 7.444783 7.324465 6.170522 4.939515 47 H 6.779977 7.937466 8.092211 7.129682 5.816571 48 H 7.837411 8.941980 8.944490 7.836982 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640686 5.631290 6.456313 7.219600 7.227895 33 H 3.152500 3.658025 4.063067 4.065655 3.606340 34 H 3.200944 3.616458 4.999112 5.880343 5.636884 35 H 2.760882 4.035743 4.987518 5.043783 4.091861 36 H 7.308863 8.321404 9.603042 10.028558 9.212134 37 H 8.334645 9.148362 10.513991 11.153665 10.504665 38 H 10.052123 10.639399 12.022774 12.845450 12.372778 39 H 8.157761 8.204705 9.491505 10.619034 10.590730 40 H 5.910526 6.148714 7.488519 8.492632 8.328170 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912105 4.966479 4.032638 45 H 3.460641 4.489142 5.708232 6.127470 5.420825 46 H 3.319625 3.649800 4.730400 5.436788 5.220568 47 H 4.009144 4.725440 5.636448 5.960558 5.409210 48 H 2.672754 3.194925 3.929411 4.240290 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990304 4.953294 0.000000 35 H 2.825548 7.126418 4.792960 3.492463 0.000000 36 H 7.857273 8.765721 8.580911 5.244061 5.209952 37 H 9.128969 8.358067 9.264627 5.643370 6.806758 38 H 11.025926 9.087133 10.880720 7.026864 8.932870 39 H 9.444496 7.352800 9.477931 5.018001 8.082225 40 H 7.134391 6.450944 7.574946 2.764731 5.631654 41 H 3.363251 5.289469 4.212904 3.180143 4.519882 42 H 3.383837 8.000963 4.830056 6.932880 6.050260 43 H 2.132238 8.015214 4.114577 6.555060 4.560115 44 H 2.794215 5.157314 2.689424 3.641584 2.568125 45 H 4.096459 4.594616 3.789563 2.556005 3.026349 46 H 4.243845 7.403134 6.244652 2.663199 3.059891 47 H 4.431886 8.588544 6.842331 3.894756 2.516294 48 H 3.073287 7.889854 5.746784 3.763172 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282028 4.950820 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471197 0.000000 41 H 8.226058 8.822785 10.110553 7.366429 5.468129 42 H 11.089902 12.235981 13.916818 11.595871 9.511462 43 H 9.717341 11.142993 13.115252 11.548794 9.243333 44 H 6.059922 7.092770 9.040066 8.291410 6.109524 45 H 4.859931 5.513395 7.323182 6.660638 4.598740 46 H 5.802610 6.887158 8.469315 6.397213 4.059802 47 H 5.352927 6.961943 8.866385 7.548849 5.158664 48 H 6.692605 8.111358 9.929704 8.104592 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965375 4.506816 0.000000 45 H 4.571992 7.185128 6.065810 1.770809 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894166 6.874335 5.987933 4.915779 4.826605 48 H 3.557150 5.135884 4.550698 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793810534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000014 -0.000021 0.000026 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000087 0.000000132 -0.000000147 2 9 0.000000427 0.000000492 0.000000297 3 9 0.000000359 0.000000635 0.000000001 4 8 0.000000126 -0.000000212 0.000000274 5 7 -0.000000116 0.000000461 0.000000113 6 7 0.000000554 -0.000000158 0.000000681 7 7 0.000000279 0.000000053 0.000000604 8 7 -0.000000337 -0.000000006 -0.000000235 9 7 -0.000000673 -0.000001154 -0.000000811 10 6 0.000000196 -0.000000594 0.000000576 11 6 0.000000361 -0.000000189 0.000000797 12 6 0.000000172 -0.000000502 0.000000147 13 6 -0.000000031 0.000000824 0.000000102 14 6 0.000000120 0.000000118 0.000000107 15 6 -0.000000075 0.000000687 -0.000000102 16 6 0.000000073 0.000000070 -0.000000128 17 6 -0.000000369 -0.000000139 -0.000000334 18 6 -0.000000026 -0.000000296 -0.000000343 19 6 -0.000000029 -0.000001385 -0.000000157 20 6 -0.000000263 -0.000000486 -0.000000081 21 6 -0.000000317 -0.000000601 -0.000000534 22 6 -0.000000184 -0.000000966 -0.000000493 23 6 -0.000000608 -0.000000766 -0.000000418 24 6 -0.000000469 -0.000000587 -0.000000645 25 6 -0.000000080 -0.000000663 -0.000000439 26 6 -0.000000034 0.000000470 0.000000172 27 6 0.000000419 0.000000381 -0.000000108 28 6 -0.000000152 0.000000703 0.000000667 29 6 0.000000320 0.000000900 0.000000049 30 6 0.000000463 0.000000768 0.000000296 31 6 0.000000007 0.000000688 0.000000522 32 1 0.000000291 -0.000000323 0.000000541 33 1 0.000000392 0.000000340 0.000000604 34 1 0.000000008 -0.000000002 -0.000000170 35 1 -0.000000061 0.000000482 -0.000000066 36 1 -0.000000086 -0.000000346 -0.000000249 37 1 -0.000000255 -0.000000631 -0.000000282 38 1 -0.000000345 -0.000001036 -0.000000359 39 1 -0.000000299 -0.000000762 -0.000000485 40 1 -0.000000261 -0.000000318 -0.000000376 41 1 0.000000016 0.000000416 0.000000017 42 1 0.000000279 0.000000986 0.000000418 43 1 0.000000284 0.000000949 0.000000451 44 1 0.000000157 0.000000245 0.000000248 45 1 0.000000106 0.000000009 0.000000288 46 1 -0.000000122 0.000000328 -0.000000362 47 1 -0.000000137 0.000000443 -0.000000380 48 1 0.000000005 0.000000543 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001385 RMS 0.000000444 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 0.000000084 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= -2.14D-11 DEPred=-4.88D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00301 0.00331 0.00383 0.00788 Eigenvalues --- 0.00977 0.01018 0.01229 0.01583 0.01656 Eigenvalues --- 0.01819 0.01902 0.02019 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02229 Eigenvalues --- 0.02235 0.02241 0.02256 0.02263 0.02274 Eigenvalues --- 0.02290 0.02299 0.02328 0.02370 0.02443 Eigenvalues --- 0.02495 0.02504 0.02718 0.03284 0.04392 Eigenvalues --- 0.04671 0.04955 0.05109 0.05411 0.05516 Eigenvalues --- 0.05616 0.06042 0.06657 0.06871 0.07357 Eigenvalues --- 0.07503 0.08441 0.08691 0.09523 0.12677 Eigenvalues --- 0.15014 0.15604 0.15818 0.15942 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16034 0.16054 0.16276 0.17461 0.18002 Eigenvalues --- 0.19030 0.19298 0.21333 0.21986 0.22115 Eigenvalues --- 0.22738 0.23096 0.23311 0.23515 0.23841 Eigenvalues --- 0.24155 0.24619 0.24859 0.24975 0.25016 Eigenvalues --- 0.25088 0.25697 0.26021 0.26420 0.26845 Eigenvalues --- 0.28570 0.29559 0.30197 0.30366 0.32247 Eigenvalues --- 0.33219 0.33764 0.34034 0.34575 0.34692 Eigenvalues --- 0.34782 0.34966 0.35041 0.35479 0.35530 Eigenvalues --- 0.35555 0.35574 0.35597 0.35604 0.35805 Eigenvalues --- 0.35967 0.36031 0.36266 0.36358 0.38433 Eigenvalues --- 0.39087 0.40261 0.41001 0.42790 0.42916 Eigenvalues --- 0.43407 0.43580 0.45923 0.46101 0.46480 Eigenvalues --- 0.47056 0.47347 0.47881 0.47990 0.48360 Eigenvalues --- 0.48628 0.49199 0.50875 0.51006 0.52303 Eigenvalues --- 0.52825 0.53827 0.54660 0.56133 0.59997 Eigenvalues --- 0.64643 0.67262 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.55270763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55802292D-03 Quartic linear search produced a step of -0.37580. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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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=-7.539634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927260 6.670275 2 9 0 -1.999782 10.813989 2.821646 3 9 0 2.357987 9.390873 -0.063534 4 8 0 1.085913 8.421957 4.459200 5 7 0 1.126917 11.192014 5.092790 6 7 0 2.131399 10.913705 5.954347 7 7 0 2.718903 12.602308 4.577001 8 7 0 -0.490005 7.382035 6.489534 9 7 0 3.765244 4.253753 11.995095 10 6 0 3.058261 11.782576 5.605691 11 6 0 1.499056 12.197944 4.282331 12 6 0 -0.103093 10.428071 5.111496 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349053 8.335755 4.370748 15 6 0 -1.361814 7.112866 3.442862 16 6 0 -1.474881 7.878244 5.800912 17 6 0 -2.192347 7.232031 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983649 4.723223 11.282514 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113961 6.374939 10.060930 22 6 0 0.817846 5.813060 10.915500 23 6 0 2.013635 5.304232 10.400056 24 6 0 2.264815 5.365314 9.026990 25 6 0 1.323981 5.926364 8.180232 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173754 9.302385 1.959471 28 6 0 1.274971 9.743791 0.651901 29 6 0 0.308093 10.531843 0.054440 30 6 0 -0.803974 10.887748 0.806874 31 6 0 -0.902305 10.445331 2.112532 32 1 0 4.010762 11.832262 6.114283 33 1 0 0.857138 12.599586 3.511683 34 1 0 0.928658 7.988717 5.319974 35 1 0 -2.207871 8.968110 4.136642 36 1 0 -2.742472 7.007111 8.933756 37 1 0 -1.027070 6.786657 10.475323 38 1 0 0.628466 5.773537 11.981770 39 1 0 3.192747 4.971396 8.629083 40 1 0 1.513668 5.968926 7.115001 41 1 0 1.952163 8.688735 2.391539 42 1 0 0.426746 10.856161 -0.972139 43 1 0 -1.595482 11.502511 0.395466 44 1 0 -0.928333 11.083139 4.832852 45 1 0 -0.246554 10.104539 6.141778 46 1 0 -0.475967 6.499783 3.616249 47 1 0 -2.249460 6.504247 3.627344 48 1 0 -1.371533 7.421342 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475595 3.882942 5.598868 2.841888 0.000000 6 N 5.959727 5.185596 6.211703 3.088254 1.352301 7 N 7.659724 5.342784 5.654922 4.489529 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368211 9 N 9.343158 12.665875 13.182599 9.019005 10.136175 10 C 7.239529 5.854303 6.192798 4.061818 2.083728 11 C 6.630865 4.036185 5.244421 3.802636 1.344331 12 C 4.115609 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875226 2.438096 3.848374 15 C 3.699389 3.806734 5.596521 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326520 9.535128 4.993433 5.945025 18 C 2.540487 6.335485 8.796189 4.092162 5.346438 19 C 8.188875 11.555012 12.284593 7.989972 9.143598 20 C 3.985441 7.619116 9.500133 4.767174 6.045190 21 C 4.700883 8.698777 10.849478 6.083532 7.030391 22 C 6.073393 9.922640 11.649548 6.968645 7.933008 23 C 6.759393 10.193000 11.238592 6.773083 7.976172 24 C 6.291683 9.294145 9.942406 5.621173 7.122020 25 C 4.977408 7.978140 9.001760 4.486730 6.107225 26 C 5.270904 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588975 4.071502 1.345110 4.034664 4.673411 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918255 2.344078 3.605030 4.794922 4.710626 31 C 5.604862 1.357647 4.059144 3.681562 3.682012 32 H 8.023400 6.928562 6.845252 4.787925 3.125689 33 H 6.819189 3.438968 5.032949 4.289838 2.133996 34 H 4.132133 4.774889 5.743795 0.976401 3.217457 35 H 2.844802 2.275914 6.218301 3.354302 4.120774 36 H 2.454510 7.238908 10.613587 6.056399 6.873034 37 H 4.424730 8.703122 11.371370 6.582753 7.281379 38 H 6.770796 10.780617 12.695106 7.988269 8.778746 39 H 7.115421 9.737791 9.787247 5.808016 7.447758 40 H 4.918456 7.365586 7.997122 3.640552 5.614228 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352676 2.554187 4.505509 5.761391 5.438080 44 H 4.186789 2.294645 6.135003 3.358376 2.074482 45 H 3.531357 3.821047 6.767484 2.727199 2.041910 46 H 4.197096 4.643896 5.470877 2.616254 5.173629 47 H 3.436925 4.391511 6.571435 3.936281 5.960085 48 H 4.593326 3.476460 4.882472 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430675 6.419200 0.000000 9 N 9.138657 11.217011 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899873 0.000000 11 C 2.201082 1.318472 5.658718 11.301881 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303872 4.414913 2.970346 10.007213 4.296103 14 C 4.611633 5.898668 2.477256 10.047360 5.729754 15 C 5.740773 6.933433 3.180364 10.373136 6.783885 16 C 4.716230 6.434483 1.300155 8.886155 5.985926 17 C 6.047310 8.056278 2.302716 7.749960 7.359876 18 C 5.244117 7.367362 1.381575 6.857869 6.545395 19 C 8.212050 10.349588 6.489084 1.157180 9.059048 20 C 5.617450 7.852264 2.467263 5.384278 6.834031 21 C 6.519668 8.768051 3.729681 4.825832 7.691209 22 C 7.235679 9.480743 4.874560 3.504871 8.297509 23 C 7.158519 9.363082 5.087010 2.591484 8.126877 24 C 6.343783 8.507801 4.253808 3.506637 7.315470 25 C 5.520876 7.713451 2.875410 4.828102 6.628063 26 C 4.036649 4.379922 4.430532 11.347597 4.669411 27 C 4.412762 4.486473 5.193969 11.529018 4.795585 28 C 5.497099 5.065814 6.539954 12.845623 5.645955 29 C 6.187015 5.527421 7.208931 13.926434 6.320139 30 C 5.925670 5.437300 6.684402 13.786368 6.224647 31 C 4.917547 4.882551 5.358350 12.561318 5.447612 32 H 2.097935 2.150607 6.340524 9.595729 1.080922 33 H 3.229944 2.145012 6.156723 12.250645 3.146001 34 H 3.225611 5.004219 1.936114 8.158028 4.360070 35 H 5.091037 6.137949 3.317047 10.938855 6.149104 36 H 6.920475 8.950651 3.344906 7.700853 8.217639 37 H 6.888228 9.090892 4.065640 5.629527 8.084705 38 H 8.062876 10.287500 5.831200 3.485584 9.092131 39 H 6.602402 8.653018 4.894029 3.488954 7.453265 40 H 5.116596 7.203874 2.530374 5.641519 6.201800 41 H 4.204309 4.547547 4.946232 10.732410 4.596311 42 H 7.133397 6.252676 8.281699 14.929384 7.144996 43 H 6.718444 6.108085 7.438956 14.691265 6.991582 44 H 3.263191 3.959251 4.078590 10.952986 4.120610 45 H 2.518837 4.181066 2.755400 9.197149 3.744997 46 H 5.634515 6.954930 3.005716 9.655961 6.660072 47 H 6.637031 7.922931 3.472510 10.548016 7.742514 48 H 6.093251 6.951983 4.187389 11.338403 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807739 4.826260 3.916738 4.666112 18 C 6.679406 4.390978 4.277586 3.673321 4.351212 19 C 10.347852 8.952917 8.929082 8.921614 9.276507 20 C 7.381913 5.363307 5.288547 4.937794 5.488801 21 C 8.360707 6.397257 6.525886 6.143975 6.774991 22 C 9.231995 7.472143 7.590712 7.341200 7.891815 23 C 9.231177 7.661797 7.625737 7.539918 7.941497 24 C 8.353622 6.824191 6.600963 6.600314 6.883957 25 C 7.386271 5.631967 5.349010 5.240462 5.573505 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726360 3.582285 2.535855 3.621213 3.663816 28 C 4.387836 4.717551 3.805883 4.764231 4.654446 29 C 4.697802 5.074806 4.347838 5.118540 5.095036 30 C 4.370281 4.385466 3.844169 4.417123 4.637817 31 C 3.680518 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222076 6.632729 7.633726 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372602 2.656768 1.930886 2.491873 3.088192 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768792 5.885696 4.952570 5.662801 37 H 8.603284 6.548608 6.813778 6.306284 7.047977 38 H 10.065401 8.330698 8.550129 8.270622 8.869496 39 H 8.601502 7.280885 6.943118 7.076742 7.226812 40 H 6.842872 5.148973 4.636380 4.618222 4.802250 41 H 4.011850 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168659 6.058336 43 H 5.016723 5.061876 4.689567 5.088412 5.348850 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567123 10.543414 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988719 8.556738 12.921622 9.554520 30 C 5.869212 8.216298 7.963635 12.731319 9.095979 31 C 4.530113 6.858606 6.612028 11.486153 7.766588 32 H 6.769398 7.957502 7.055231 8.848955 7.132070 33 H 5.741947 7.651900 7.229654 11.266985 8.081217 34 H 2.453672 4.203963 3.189468 7.101994 3.792257 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742548 2.723922 4.582049 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183451 5.870700 4.631868 2.673202 3.401298 40 H 3.782030 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789723 6.929755 42 H 7.639267 10.054104 9.632432 13.940129 10.624544 43 H 6.509124 8.770628 8.658553 13.618186 9.865808 44 H 3.392228 5.164221 5.014748 9.866624 6.127697 45 H 2.565418 3.951433 3.545405 8.112949 4.480142 46 H 2.769608 4.794696 4.199916 8.596320 5.102751 47 H 2.685561 4.465648 4.390918 9.442409 5.585118 48 H 3.436812 5.699338 5.407595 10.257411 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076676 9.033582 7.932796 6.724835 27 C 8.709867 9.618343 9.377319 8.163380 7.079404 28 C 10.090002 11.000049 10.736939 9.502261 8.441027 29 C 10.843792 11.852822 11.716167 10.537003 9.395263 30 C 10.318872 11.426595 11.451800 10.367499 9.138377 31 C 8.964742 10.095004 10.179227 9.145870 7.886342 32 H 7.897578 8.335298 8.060493 7.304355 6.809300 33 H 9.087458 10.043654 10.099969 9.205154 8.157524 34 H 5.115466 6.004638 5.847296 4.733870 3.548332 35 H 6.797513 8.066116 8.394968 7.543246 6.170642 36 H 2.929033 4.246049 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067199 8.694538 7.427791 6.444709 42 H 11.920668 12.919047 12.754174 11.554673 10.434262 43 H 11.041200 12.201029 12.310005 11.272545 10.010957 44 H 7.082594 8.235380 8.546620 7.776922 6.547534 45 H 5.411770 6.506778 6.803260 6.090294 4.907038 46 H 6.456047 7.444770 7.324445 6.170496 4.939490 47 H 6.779978 7.937463 8.092196 7.129657 5.816547 48 H 7.837406 8.941972 8.944476 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631284 6.456306 7.219595 7.227890 33 H 3.152499 3.658024 4.063067 4.065654 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308860 8.321403 9.603041 10.028556 9.212129 37 H 8.334627 9.148346 10.513974 11.153648 10.504648 38 H 10.052111 10.639388 12.022763 12.845439 12.372766 39 H 8.157781 8.204726 9.491526 10.619054 10.590749 40 H 5.910549 6.148738 7.488541 8.492652 8.328189 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319629 3.649804 4.730405 5.436795 5.220576 47 H 4.009144 4.725439 5.636446 5.960558 5.409211 48 H 2.672754 3.194920 3.929407 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990304 4.953297 0.000000 35 H 2.825545 7.126418 4.792961 3.492463 0.000000 36 H 7.857268 8.765710 8.580900 5.244060 5.209953 37 H 9.128950 8.358023 9.264592 5.643353 6.806754 38 H 11.025914 9.087105 10.880699 7.026853 8.932868 39 H 9.444514 7.352880 9.477982 5.018020 8.082229 40 H 7.134411 6.451017 7.574998 2.764763 5.631659 41 H 3.363251 5.289462 4.212904 3.180145 4.519881 42 H 3.383837 8.000958 4.830055 6.932881 6.050255 43 H 2.132238 8.015209 4.114575 6.555060 4.560110 44 H 2.794212 5.157316 2.689425 3.641586 2.568127 45 H 4.096458 4.594619 3.789564 2.556010 3.026352 46 H 4.243851 7.403124 6.244654 2.663189 3.059891 47 H 4.431887 8.588538 6.842331 3.894750 2.516294 48 H 3.073294 7.889844 5.746785 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822771 10.110543 7.366452 5.468156 42 H 11.089900 12.235964 13.916807 11.595891 9.511482 43 H 9.717335 11.142975 13.115240 11.548812 9.243350 44 H 6.059910 7.092742 9.040051 8.291446 6.109562 45 H 4.859919 5.513362 7.323165 6.660678 4.598787 46 H 5.802611 6.887154 8.469306 6.397182 4.059769 47 H 5.352937 6.961954 8.866387 7.548817 5.158628 48 H 6.692610 8.111357 9.929698 8.104569 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491023 6.391105 6.054258 4.763602 4.407401 47 H 4.894164 6.874335 5.987935 4.915779 4.826604 48 H 3.557142 5.135885 4.550706 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794735416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3512 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000092 0.000000033 -0.000000200 2 9 0.000000204 0.000000607 0.000000341 3 9 0.000000124 0.000000704 0.000000205 4 8 -0.000000034 0.000000070 0.000000057 5 7 0.000000281 -0.000000120 0.000000557 6 7 0.000000113 -0.000000144 0.000000232 7 7 0.000000435 -0.000000019 0.000000708 8 7 -0.000000110 -0.000000093 -0.000000137 9 7 -0.000000412 -0.000001319 -0.000000539 10 6 0.000000235 -0.000000305 0.000000611 11 6 0.000000279 0.000000062 0.000000609 12 6 0.000000212 0.000000136 0.000000301 13 6 0.000000139 0.000000229 0.000000061 14 6 -0.000000008 0.000000278 -0.000000067 15 6 -0.000000065 0.000000472 -0.000000237 16 6 -0.000000090 0.000000124 -0.000000137 17 6 -0.000000141 -0.000000172 -0.000000210 18 6 -0.000000127 -0.000000270 -0.000000336 19 6 -0.000000622 -0.000001000 -0.000000726 20 6 -0.000000224 -0.000000485 -0.000000347 21 6 -0.000000293 -0.000000718 -0.000000336 22 6 -0.000000204 -0.000000972 -0.000000446 23 6 -0.000000274 -0.000000942 -0.000000437 24 6 -0.000000331 -0.000000689 -0.000000295 25 6 -0.000000254 -0.000000460 -0.000000376 26 6 0.000000073 0.000000469 0.000000194 27 6 0.000000090 0.000000465 0.000000197 28 6 0.000000319 0.000000632 0.000000106 29 6 0.000000198 0.000000875 0.000000319 30 6 0.000000260 0.000000813 0.000000395 31 6 0.000000328 0.000000587 0.000000206 32 1 0.000000271 -0.000000388 0.000000577 33 1 0.000000332 0.000000286 0.000000592 34 1 -0.000000017 0.000000000 -0.000000102 35 1 0.000000059 0.000000419 0.000000021 36 1 -0.000000180 -0.000000299 -0.000000284 37 1 -0.000000278 -0.000000697 -0.000000306 38 1 -0.000000376 -0.000001072 -0.000000436 39 1 -0.000000350 -0.000000667 -0.000000490 40 1 -0.000000236 -0.000000305 -0.000000374 41 1 0.000000080 0.000000332 0.000000057 42 1 0.000000319 0.000000989 0.000000358 43 1 0.000000355 0.000000942 0.000000427 44 1 0.000000201 0.000000207 0.000000361 45 1 0.000000124 -0.000000054 0.000000225 46 1 -0.000000142 0.000000356 -0.000000340 47 1 -0.000000137 0.000000489 -0.000000359 48 1 -0.000000032 0.000000617 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000066 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 80 DE= -1.86D-11 DEPred=-7.54D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00269 0.00319 0.00387 0.00789 Eigenvalues --- 0.00980 0.01008 0.01233 0.01587 0.01660 Eigenvalues --- 0.01819 0.01903 0.02021 0.02111 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02234 0.02242 0.02256 0.02263 0.02274 Eigenvalues --- 0.02291 0.02300 0.02327 0.02373 0.02441 Eigenvalues --- 0.02494 0.02504 0.02724 0.03285 0.04399 Eigenvalues --- 0.04688 0.04989 0.05113 0.05455 0.05524 Eigenvalues --- 0.05618 0.06041 0.06662 0.06880 0.07475 Eigenvalues --- 0.07860 0.08450 0.08712 0.09559 0.12719 Eigenvalues --- 0.15125 0.15667 0.15830 0.15950 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16036 0.16054 0.16306 0.17494 0.18156 Eigenvalues --- 0.19048 0.19382 0.21388 0.22003 0.22128 Eigenvalues --- 0.22690 0.23082 0.23361 0.23519 0.23851 Eigenvalues --- 0.24151 0.24617 0.24861 0.24981 0.25017 Eigenvalues --- 0.25092 0.25722 0.26083 0.26450 0.26979 Eigenvalues --- 0.28571 0.29564 0.30219 0.30375 0.32476 Eigenvalues --- 0.33279 0.33779 0.34147 0.34594 0.34708 Eigenvalues --- 0.34809 0.34971 0.35059 0.35489 0.35531 Eigenvalues --- 0.35560 0.35574 0.35601 0.35606 0.35821 Eigenvalues --- 0.35981 0.36091 0.36271 0.36376 0.38453 Eigenvalues --- 0.39048 0.40278 0.41016 0.42803 0.42933 Eigenvalues --- 0.43455 0.43681 0.46048 0.46179 0.46634 Eigenvalues --- 0.47065 0.47352 0.47920 0.48005 0.48467 Eigenvalues --- 0.48669 0.49285 0.51026 0.51451 0.52332 Eigenvalues --- 0.52873 0.53828 0.54842 0.56168 0.60118 Eigenvalues --- 0.64799 0.67426 1.30054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.17501505D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23494 0.76506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D109 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.862259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927250 6.670272 2 9 0 -1.999778 10.813995 2.821650 3 9 0 2.357980 9.390866 -0.063538 4 8 0 1.085910 8.421950 4.459197 5 7 0 1.126925 11.192007 5.092789 6 7 0 2.131409 10.913694 5.954341 7 7 0 2.718914 12.602299 4.576999 8 7 0 -0.490007 7.382038 6.489536 9 7 0 3.765249 4.253771 11.995101 10 6 0 3.058273 11.782563 5.605686 11 6 0 1.499064 12.197939 4.282331 12 6 0 -0.103087 10.428068 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349056 8.335758 4.370749 15 6 0 -1.361826 7.112871 3.442860 16 6 0 -1.474884 7.878244 5.800912 17 6 0 -2.192351 7.232021 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983653 4.723238 11.282518 20 6 0 0.122260 6.433586 8.683381 21 6 0 -0.113975 6.374916 10.060928 22 6 0 0.817834 5.813041 10.915499 23 6 0 2.013637 5.304241 10.400059 24 6 0 2.264830 5.365348 9.026996 25 6 0 1.323994 5.926393 8.180237 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173750 9.302381 1.959469 28 6 0 1.274967 9.743787 0.651899 29 6 0 0.308091 10.531843 0.054440 30 6 0 -0.803973 10.887751 0.806876 31 6 0 -0.902304 10.445334 2.112534 32 1 0 4.010775 11.832244 6.114275 33 1 0 0.857145 12.599585 3.511687 34 1 0 0.928656 7.988714 5.319973 35 1 0 -2.207873 8.968118 4.136647 36 1 0 -2.742477 7.007097 8.933751 37 1 0 -1.027095 6.786610 10.475318 38 1 0 0.628444 5.773499 11.981766 39 1 0 3.192773 4.971452 8.629093 40 1 0 1.513690 5.968974 7.115009 41 1 0 1.952158 8.688728 2.391536 42 1 0 0.426744 10.856161 -0.972138 43 1 0 -1.595480 11.502518 0.395470 44 1 0 -0.928326 11.083140 4.832855 45 1 0 -0.246547 10.104536 6.141778 46 1 0 -0.475981 6.499785 3.616242 47 1 0 -2.249473 6.504255 3.627345 48 1 0 -1.371548 7.421351 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475606 3.882942 5.598867 2.841889 0.000000 6 N 5.959739 5.185595 6.211700 3.088254 1.352301 7 N 7.659736 5.342783 5.654923 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368207 9 N 9.343159 12.665870 13.182599 9.019003 10.136162 10 C 7.239542 5.854303 6.192796 4.061819 2.083728 11 C 6.630877 4.036185 5.244423 3.802639 1.344331 12 C 4.115620 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875226 2.438096 3.848374 15 C 3.699381 3.806731 5.596521 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326524 9.535129 4.993434 5.945033 18 C 2.540488 6.335486 8.796190 4.092162 5.346439 19 C 8.188875 11.555008 12.284592 7.989970 9.143586 20 C 3.985441 7.619115 9.500134 4.767173 6.045186 21 C 4.700883 8.698783 10.849485 6.083540 7.030405 22 C 6.073392 9.922644 11.649555 6.968651 7.933017 23 C 6.759393 10.192997 11.238592 6.773082 7.976162 24 C 6.291684 9.294136 9.942398 5.621162 7.121992 25 C 4.977409 7.978131 9.001752 4.486717 6.107198 26 C 5.270907 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673410 29 C 7.831943 3.614321 2.348999 4.945557 5.146966 30 C 6.918259 2.344078 3.605030 4.794922 4.710625 31 C 5.604867 1.357647 4.059144 3.681562 3.682012 32 H 8.023413 6.928562 6.845249 4.787925 3.125689 33 H 6.819199 3.438967 5.032954 4.289842 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217454 35 H 2.844802 2.275914 6.218303 3.354302 4.120773 36 H 2.454510 7.238912 10.613587 6.056401 6.873044 37 H 4.424729 8.703136 11.371383 6.582768 7.281410 38 H 6.770795 10.780625 12.695117 7.988280 8.778765 39 H 7.115423 9.737776 9.787233 5.807998 7.447716 40 H 4.918459 7.365570 7.997106 3.640526 5.614182 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863668 4.503623 2.588884 5.988262 6.114441 43 H 7.352680 2.554187 4.505509 5.761390 5.438080 44 H 4.186801 2.294645 6.135003 3.358376 2.074482 45 H 3.531370 3.821047 6.767484 2.727199 2.041911 46 H 4.197090 4.643893 5.470874 2.616255 5.173629 47 H 3.436913 4.391509 6.571436 3.936281 5.960085 48 H 4.593319 3.476455 4.882474 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430670 6.419197 0.000000 9 N 9.138642 11.216994 7.629188 0.000000 10 C 1.317411 1.358429 5.721547 9.899856 0.000000 11 C 2.201082 1.318472 5.658714 11.301867 2.086848 12 C 2.437045 3.602312 3.365560 10.023471 3.474633 13 C 3.303872 4.414914 2.970344 10.007210 4.296103 14 C 4.611632 5.898668 2.477257 10.047361 5.729754 15 C 5.740773 6.933435 3.180370 10.373147 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047320 8.056287 2.302716 7.749960 7.359886 18 C 5.244119 7.367363 1.381575 6.857869 6.545397 19 C 8.212036 10.349574 6.489084 1.157180 9.059033 20 C 5.617446 7.852261 2.467263 5.384278 6.834028 21 C 6.519685 8.768069 3.729683 4.825832 7.691228 22 C 7.235690 9.480754 4.874561 3.504871 8.297522 23 C 7.158508 9.363071 5.087010 2.591484 8.126865 24 C 6.343749 8.507769 4.253806 3.506637 7.315434 25 C 5.520842 7.713420 2.875408 4.828102 6.628029 26 C 4.036648 4.379923 4.430531 11.347595 4.669410 27 C 4.412759 4.486474 5.193968 11.529017 4.795584 28 C 5.497097 5.065815 6.539954 12.845622 5.645954 29 C 6.187013 5.527421 7.208931 13.926432 6.320137 30 C 5.925668 5.437300 6.684401 13.786365 6.224645 31 C 4.917546 4.882551 5.358350 12.561314 5.447611 32 H 2.097935 2.150607 6.340520 9.595710 1.080922 33 H 3.229944 2.145013 6.156720 12.250632 3.146001 34 H 3.225608 5.004218 1.936113 8.158026 4.360068 35 H 5.091035 6.137948 3.317046 10.938854 6.149103 36 H 6.920487 8.950663 3.344906 7.700855 8.217652 37 H 6.888264 9.090928 4.065644 5.629527 8.084744 38 H 8.062899 10.287524 5.831203 3.485584 9.092157 39 H 6.602349 8.652966 4.894026 3.488955 7.453208 40 H 5.116540 7.203823 2.530370 5.641518 6.201743 41 H 4.204306 4.547549 4.946232 10.732409 4.596311 42 H 7.133394 6.252676 8.281699 14.929382 7.144994 43 H 6.718442 6.108084 7.438955 14.691261 6.991580 44 H 3.263191 3.959250 4.078586 10.952976 4.120610 45 H 2.518838 4.181066 2.755395 9.197138 3.744998 46 H 5.634516 6.954931 3.005725 9.655976 6.660073 47 H 6.637032 7.922932 3.472515 10.548028 7.742515 48 H 6.093252 6.951985 4.187394 11.338414 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976361 2.526769 1.506824 2.481731 17 C 7.235590 4.807746 4.826263 3.916738 4.666109 18 C 6.679407 4.390979 4.277586 3.673322 4.351215 19 C 10.347839 8.952908 8.929079 8.921616 9.276518 20 C 7.381910 5.363304 5.288546 4.937795 5.488806 21 C 8.360721 6.397267 6.525893 6.143978 6.774993 22 C 9.232004 7.472149 7.590717 7.341203 7.891819 23 C 9.231167 7.661790 7.625735 7.539919 7.941506 24 C 8.353594 6.824170 6.600952 6.600314 6.883970 25 C 7.386244 5.631945 5.348998 5.240461 5.573518 26 C 3.311771 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663816 28 C 4.387838 4.717551 3.805883 4.764231 4.654445 29 C 4.697803 5.074806 4.347838 5.118540 5.095035 30 C 4.370282 4.385465 3.844169 4.417123 4.637815 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589621 4.877042 5.918834 34 H 4.372601 2.656766 1.930886 2.491874 3.088197 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159119 5.768800 5.885699 4.952570 5.662797 37 H 8.603315 6.548632 6.813792 6.306289 7.047975 38 H 10.065421 8.330711 8.550139 8.270626 8.869499 39 H 8.601458 7.280854 6.943101 7.076740 7.226829 40 H 6.842827 5.148937 4.636359 4.618219 4.802268 41 H 4.011853 3.827209 2.732014 3.865215 3.817211 42 H 5.528082 6.121650 5.430623 6.168659 6.058334 43 H 5.016722 5.061876 4.689567 5.088412 5.348848 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254627 5.764737 10.297673 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915706 11.880050 8.763040 29 C 6.575905 8.988720 8.556738 12.921620 9.554520 30 C 5.869212 8.216300 7.963635 12.731316 9.095978 31 C 4.530114 6.858608 6.612029 11.486150 7.766587 32 H 6.769400 7.957512 7.055234 8.848937 7.132066 33 H 5.741949 7.651906 7.229655 11.266974 8.081214 34 H 2.453672 4.203965 3.189468 7.101992 3.792256 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782028 4.021515 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789722 6.929755 42 H 7.639267 10.054106 9.632433 13.940127 10.624544 43 H 6.509125 8.770630 8.658553 13.618183 9.865808 44 H 3.392229 5.164228 5.014748 9.866614 6.127693 45 H 2.565420 3.951442 3.545406 8.112939 4.480138 46 H 2.769609 4.794694 4.199921 8.596335 5.102760 47 H 2.685559 4.465642 4.390919 9.442421 5.585124 48 H 3.436812 5.699335 5.407598 10.257422 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036406 9.076682 9.033580 7.932786 6.724825 27 C 8.709875 9.618349 9.377318 8.163371 7.079394 28 C 10.090009 11.000055 10.736938 9.502253 8.441018 29 C 10.843799 11.852827 11.716166 10.536995 9.395254 30 C 10.318878 11.426600 11.451798 10.367491 9.138368 31 C 8.964749 10.095008 10.179225 9.145861 7.886333 32 H 7.897598 8.335312 8.060479 7.304315 6.809264 33 H 9.087471 10.043662 10.099960 9.205129 8.157500 34 H 5.115474 6.004643 5.847295 4.733860 3.548319 35 H 6.797515 8.066116 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260267 5.270404 4.274563 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272980 9.067205 8.694537 7.427782 6.444699 42 H 11.920675 12.919053 12.754173 11.554665 10.434254 43 H 11.041206 12.201034 12.310003 11.272537 10.010949 44 H 7.082604 8.235385 8.546612 7.776902 6.547514 45 H 5.411781 6.506784 6.803251 6.090271 4.907015 46 H 6.456052 7.444778 7.324459 6.170514 4.939508 47 H 6.779976 7.937464 8.092207 7.129675 5.816564 48 H 7.837409 8.941977 8.944485 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456304 7.219593 7.227888 33 H 3.152502 3.658029 4.063071 4.065658 3.606340 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035742 4.987516 5.043781 4.091858 36 H 7.308863 8.321405 9.603042 10.028557 9.212132 37 H 8.334641 9.148360 10.513988 11.153662 10.504661 38 H 10.052120 10.639398 12.022773 12.845449 12.372775 39 H 8.157765 8.204710 9.491511 10.619040 10.590734 40 H 5.910530 6.148720 7.488525 8.492637 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319627 3.649801 4.730402 5.436791 5.220571 47 H 4.009144 4.725439 5.636446 5.960558 5.409210 48 H 2.672754 3.194922 3.929408 4.240291 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990301 4.953297 0.000000 35 H 2.825546 7.126417 4.792960 3.492464 0.000000 36 H 7.857271 8.765724 8.580908 5.244061 5.209953 37 H 9.128964 8.358065 9.264620 5.643367 6.806758 38 H 11.025922 9.087134 10.880716 7.026862 8.932870 39 H 9.444499 7.352816 9.477943 5.018004 8.082226 40 H 7.134394 6.450957 7.574958 2.764737 5.631655 41 H 3.363251 5.289461 4.212909 3.180145 4.519882 42 H 3.383837 8.000955 4.830058 6.932881 6.050257 43 H 2.132238 8.015207 4.114576 6.555060 4.560111 44 H 2.794212 5.157317 2.689423 3.641584 2.568125 45 H 4.096458 4.594620 3.789563 2.556007 3.026350 46 H 4.243848 7.403126 6.244655 2.663195 3.059891 47 H 4.431887 8.588539 6.842332 3.894754 2.516295 48 H 3.073291 7.889846 5.746787 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822785 10.110554 7.366436 5.468137 42 H 11.089901 12.235978 13.916816 11.595877 9.511467 43 H 9.717338 11.142988 13.115248 11.548797 9.243335 44 H 6.059919 7.092764 9.040063 8.291417 6.109530 45 H 4.859929 5.513388 7.323179 6.660646 4.598749 46 H 5.802609 6.887155 8.469311 6.397204 4.059793 47 H 5.352929 6.961944 8.866384 7.548841 5.158655 48 H 6.692606 8.111357 9.929701 8.104585 5.718514 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491022 6.391100 6.054253 4.763601 4.407403 47 H 4.894165 6.874335 5.987934 4.915778 4.826605 48 H 3.557146 5.135884 4.550702 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795233091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000068 -0.000000187 2 9 0.000000273 0.000000570 0.000000292 3 9 0.000000178 0.000000696 0.000000160 4 8 -0.000000023 0.000000097 0.000000018 5 7 0.000000148 0.000000080 0.000000287 6 7 0.000000278 -0.000000239 0.000000508 7 7 0.000000194 -0.000000060 0.000000668 8 7 -0.000000056 -0.000000135 -0.000000161 9 7 -0.000000489 -0.000001284 -0.000000616 10 6 0.000000296 -0.000000308 0.000000577 11 6 0.000000437 0.000000133 0.000000572 12 6 0.000000092 -0.000000041 0.000000294 13 6 0.000000156 0.000000371 0.000000085 14 6 0.000000003 0.000000211 -0.000000007 15 6 -0.000000028 0.000000489 -0.000000231 16 6 -0.000000228 0.000000192 -0.000000180 17 6 -0.000000205 -0.000000175 -0.000000244 18 6 -0.000000154 -0.000000262 -0.000000276 19 6 -0.000000392 -0.000001131 -0.000000516 20 6 -0.000000228 -0.000000496 -0.000000271 21 6 -0.000000238 -0.000000640 -0.000000361 22 6 -0.000000247 -0.000000918 -0.000000442 23 6 -0.000000434 -0.000000866 -0.000000468 24 6 -0.000000350 -0.000000704 -0.000000445 25 6 -0.000000251 -0.000000566 -0.000000374 26 6 0.000000157 0.000000424 0.000000171 27 6 0.000000163 0.000000477 0.000000078 28 6 0.000000154 0.000000652 0.000000299 29 6 0.000000296 0.000000836 0.000000278 30 6 0.000000307 0.000000813 0.000000305 31 6 0.000000142 0.000000643 0.000000385 32 1 0.000000258 -0.000000393 0.000000575 33 1 0.000000380 0.000000231 0.000000660 34 1 -0.000000025 -0.000000046 -0.000000069 35 1 0.000000036 0.000000415 -0.000000005 36 1 -0.000000163 -0.000000306 -0.000000281 37 1 -0.000000250 -0.000000644 -0.000000304 38 1 -0.000000340 -0.000001034 -0.000000428 39 1 -0.000000354 -0.000000729 -0.000000486 40 1 -0.000000253 -0.000000336 -0.000000397 41 1 0.000000058 0.000000358 0.000000048 42 1 0.000000304 0.000000990 0.000000367 43 1 0.000000327 0.000000947 0.000000421 44 1 0.000000229 0.000000213 0.000000350 45 1 0.000000135 -0.000000043 0.000000254 46 1 -0.000000146 0.000000351 -0.000000338 47 1 -0.000000143 0.000000484 -0.000000362 48 1 -0.000000026 0.000000613 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000025 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 81 DE= 8.19D-12 DEPred=-2.86D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00245 0.00296 0.00348 0.00381 0.00790 Eigenvalues --- 0.00960 0.01003 0.01211 0.01593 0.01657 Eigenvalues --- 0.01819 0.01902 0.02021 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02235 0.02242 0.02255 0.02263 0.02274 Eigenvalues --- 0.02291 0.02299 0.02329 0.02370 0.02445 Eigenvalues --- 0.02496 0.02506 0.02718 0.03287 0.04411 Eigenvalues --- 0.04671 0.04958 0.05116 0.05446 0.05516 Eigenvalues --- 0.05619 0.06046 0.06655 0.06883 0.07327 Eigenvalues --- 0.07542 0.08440 0.08663 0.09551 0.12693 Eigenvalues --- 0.15063 0.15523 0.15820 0.15937 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16036 0.16057 0.16294 0.17477 0.18004 Eigenvalues --- 0.19064 0.19347 0.21436 0.21969 0.22069 Eigenvalues --- 0.22777 0.23103 0.23283 0.23527 0.23828 Eigenvalues --- 0.24137 0.24617 0.24856 0.24976 0.25019 Eigenvalues --- 0.25086 0.25724 0.26102 0.26426 0.26924 Eigenvalues --- 0.28562 0.29569 0.30246 0.30368 0.32341 Eigenvalues --- 0.33283 0.33863 0.34055 0.34593 0.34699 Eigenvalues --- 0.34795 0.34971 0.35047 0.35489 0.35530 Eigenvalues --- 0.35562 0.35572 0.35599 0.35603 0.35812 Eigenvalues --- 0.35966 0.36063 0.36308 0.36387 0.38443 Eigenvalues --- 0.38831 0.40266 0.41044 0.42796 0.42955 Eigenvalues --- 0.43439 0.43604 0.46001 0.46122 0.46623 Eigenvalues --- 0.47064 0.47357 0.47874 0.48008 0.48444 Eigenvalues --- 0.48701 0.49219 0.50927 0.51294 0.52265 Eigenvalues --- 0.52819 0.53835 0.54718 0.55985 0.60062 Eigenvalues --- 0.64537 0.67223 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.10425159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45254796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 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0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.969338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927262 6.670275 2 9 0 -1.999781 10.813987 2.821646 3 9 0 2.357988 9.390873 -0.063533 4 8 0 1.085913 8.421957 4.459201 5 7 0 1.126917 11.192015 5.092789 6 7 0 2.131399 10.913708 5.954345 7 7 0 2.718900 12.602312 4.577000 8 7 0 -0.490005 7.382035 6.489534 9 7 0 3.765243 4.253750 11.995094 10 6 0 3.058260 11.782581 5.605690 11 6 0 1.499054 12.197946 4.282330 12 6 0 -0.103093 10.428071 5.111496 13 6 0 -0.055681 9.191852 4.174609 14 6 0 -1.349052 8.335755 4.370748 15 6 0 -1.361813 7.112866 3.442862 16 6 0 -1.474881 7.878244 5.800912 17 6 0 -2.192346 7.232033 8.032919 18 6 0 -0.872891 7.015629 7.765424 19 6 0 2.983648 4.723220 11.282513 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113960 6.374941 10.060931 22 6 0 0.817847 5.813061 10.915500 23 6 0 2.013634 5.304230 10.400056 24 6 0 2.264813 5.365310 9.026989 25 6 0 1.323979 5.926361 8.180231 26 6 0 0.064276 9.651574 2.725019 27 6 0 1.173755 9.302385 1.959472 28 6 0 1.274972 9.743791 0.651901 29 6 0 0.308093 10.531842 0.054441 30 6 0 -0.803974 10.887747 0.806874 31 6 0 -0.902305 10.445330 2.112532 32 1 0 4.010761 11.832268 6.114282 33 1 0 0.857135 12.599587 3.511682 34 1 0 0.928658 7.988717 5.319975 35 1 0 -2.207871 8.968109 4.136642 36 1 0 -2.742471 7.007113 8.933757 37 1 0 -1.027067 6.786661 10.475323 38 1 0 0.628468 5.773540 11.981770 39 1 0 3.192744 4.971390 8.629082 40 1 0 1.513665 5.968922 7.115000 41 1 0 1.952164 8.688736 2.391540 42 1 0 0.426747 10.856160 -0.972138 43 1 0 -1.595482 11.502509 0.395466 44 1 0 -0.928334 11.083138 4.832853 45 1 0 -0.246553 10.104539 6.141778 46 1 0 -0.475966 6.499783 3.616250 47 1 0 -2.249459 6.504246 3.627344 48 1 0 -1.371531 7.421342 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475594 3.882941 5.598867 2.841889 0.000000 6 N 5.959727 5.185595 6.211701 3.088255 1.352301 7 N 7.659723 5.342783 5.654922 4.489531 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368213 9 N 9.343158 12.665874 13.182598 9.019005 10.136178 10 C 7.239530 5.854302 6.192797 4.061820 2.083728 11 C 6.630865 4.036184 5.244421 3.802638 1.344332 12 C 4.115608 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699390 3.806733 5.596521 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272220 17 C 1.718857 6.326519 9.535128 4.993432 5.945025 18 C 2.540487 6.335484 8.796189 4.092161 5.346439 19 C 8.188874 11.555011 12.284592 7.989971 9.143601 20 C 3.985441 7.619115 9.500133 4.767173 6.045191 21 C 4.700883 8.698775 10.849477 6.083531 7.030391 22 C 6.073393 9.922639 11.649547 6.968644 7.933009 23 C 6.759393 10.192999 11.238591 6.773082 7.976175 24 C 6.291682 9.294145 9.942406 5.621173 7.122024 25 C 4.977407 7.978140 9.001760 4.486730 6.107229 26 C 5.270903 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146965 30 C 6.918254 2.344078 3.605030 4.794922 4.710624 31 C 5.604862 1.357647 4.059144 3.681562 3.682011 32 H 8.023400 6.928561 6.845252 4.787927 3.125689 33 H 6.819187 3.438966 5.032948 4.289839 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454511 7.238907 10.613587 6.056398 6.873034 37 H 4.424730 8.703120 11.371368 6.582751 7.281378 38 H 6.770796 10.780616 12.695104 7.988267 8.778746 39 H 7.115421 9.737791 9.787247 5.808017 7.447764 40 H 4.918456 7.365586 7.997123 3.640553 5.614233 41 H 6.570813 4.507722 2.585551 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114440 43 H 7.352675 2.554187 4.505509 5.761391 5.438079 44 H 4.186787 2.294645 6.135003 3.358376 2.074482 45 H 3.531357 3.821047 6.767484 2.727198 2.041910 46 H 4.197097 4.643895 5.470877 2.616255 5.173629 47 H 3.436927 4.391510 6.571435 3.936281 5.960085 48 H 4.593327 3.476459 4.882472 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138662 11.217016 7.629187 0.000000 10 C 1.317411 1.358429 5.721553 9.899879 0.000000 11 C 2.201082 1.318472 5.658719 11.301885 2.086848 12 C 2.437045 3.602312 3.365565 10.023482 3.474633 13 C 3.303872 4.414914 2.970346 10.007213 4.296103 14 C 4.611634 5.898668 2.477256 10.047359 5.729755 15 C 5.740773 6.933434 3.180364 10.373134 6.783886 16 C 4.716231 6.434484 1.300156 8.886155 5.985928 17 C 6.047311 8.056278 2.302716 7.749959 7.359877 18 C 5.244119 7.367363 1.381575 6.857869 6.545398 19 C 8.212054 10.349594 6.489084 1.157180 9.059054 20 C 5.617453 7.852267 2.467263 5.384278 6.834035 21 C 6.519669 8.768052 3.729681 4.825832 7.691210 22 C 7.235681 9.480745 4.874559 3.504871 8.297512 23 C 7.158523 9.363086 5.087009 2.591484 8.126882 24 C 6.343789 8.507808 4.253808 3.506637 7.315477 25 C 5.520881 7.713456 2.875410 4.828102 6.628070 26 C 4.036648 4.379922 4.430532 11.347597 4.669411 27 C 4.412761 4.486473 5.193968 11.529017 4.795585 28 C 5.497098 5.065814 6.539954 12.845623 5.645955 29 C 6.187014 5.527420 7.208930 13.926433 6.320137 30 C 5.925668 5.437299 6.684401 13.786367 6.224646 31 C 4.917546 4.882550 5.358350 12.561317 5.447611 32 H 2.097936 2.150607 6.340527 9.595737 1.080922 33 H 3.229944 2.145012 6.156723 12.250648 3.146001 34 H 3.225613 5.004222 1.936114 8.158027 4.360073 35 H 5.091037 6.137949 3.317047 10.938855 6.149105 36 H 6.920476 8.950651 3.344906 7.700853 8.217640 37 H 6.888227 9.090891 4.065639 5.629527 8.084704 38 H 8.062877 10.287500 5.831200 3.485584 9.092132 39 H 6.602410 8.653027 4.894029 3.488954 7.453275 40 H 5.116603 7.203881 2.530374 5.641519 6.201808 41 H 4.204308 4.547548 4.946232 10.732409 4.596312 42 H 7.133395 6.252675 8.281699 14.929383 7.144994 43 H 6.718442 6.108083 7.438955 14.691264 6.991580 44 H 3.263191 3.959250 4.078590 10.952986 4.120610 45 H 2.518836 4.181065 2.755401 9.197149 3.744997 46 H 5.634516 6.954931 3.005716 9.655959 6.660073 47 H 6.637032 7.922931 3.472509 10.548014 7.742515 48 H 6.093252 6.951983 4.187389 11.338401 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235581 4.807739 4.826260 3.916738 4.666113 18 C 6.679407 4.390978 4.277585 3.673321 4.351212 19 C 10.347855 8.952918 8.929081 8.921614 9.276506 20 C 7.381915 5.363307 5.288546 4.937794 5.488800 21 C 8.360707 6.397256 6.525884 6.143974 6.774991 22 C 9.231996 7.472142 7.590711 7.341200 7.891814 23 C 9.231180 7.661798 7.625737 7.539918 7.941496 24 C 8.353627 6.824193 6.600963 6.600314 6.883955 25 C 7.386276 5.631968 5.349010 5.240462 5.573504 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621213 3.663816 28 C 4.387835 4.717551 3.805883 4.764231 4.654446 29 C 4.697801 5.074806 4.347837 5.118539 5.095036 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680517 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589619 4.877040 5.918832 34 H 4.372604 2.656769 1.930886 2.491873 3.088192 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159108 5.768791 5.885696 4.952570 5.662802 37 H 8.603282 6.548606 6.813776 6.306283 7.047977 38 H 10.065401 8.330697 8.550128 8.270622 8.869496 39 H 8.601509 7.280887 6.943119 7.076742 7.226810 40 H 6.842878 5.148975 4.636381 4.618221 4.802247 41 H 4.011850 3.827209 2.732014 3.865216 3.817210 42 H 5.528080 6.121650 5.430623 6.168658 6.058335 43 H 5.016721 5.061875 4.689567 5.088411 5.348850 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452833 2.418638 25 C 4.159883 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763040 29 C 6.575904 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731318 9.095978 31 C 4.530112 6.858605 6.612027 11.486153 7.766587 32 H 6.769400 7.957503 7.055234 8.848962 7.132074 33 H 5.741947 7.651899 7.229654 11.266988 8.081218 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821018 2.742548 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631868 2.673202 3.401298 40 H 3.782029 4.021510 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624543 43 H 6.509123 8.770627 8.658552 13.618185 9.865807 44 H 3.392227 5.164219 5.014747 9.866624 6.127696 45 H 2.565419 3.951433 3.545405 8.112949 4.480142 46 H 2.769609 4.794697 4.199916 8.596319 5.102751 47 H 2.685561 4.465649 4.390918 9.442408 5.585118 48 H 3.436812 5.699338 5.407595 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076675 9.033581 7.932796 6.724835 27 C 8.709866 9.618342 9.377318 8.163380 7.079404 28 C 10.090001 11.000048 10.736938 9.502261 8.441027 29 C 10.843791 11.852821 11.716166 10.537003 9.395263 30 C 10.318871 11.426594 11.451799 10.367499 9.138377 31 C 8.964741 10.095003 10.179227 9.145870 7.886342 32 H 7.897580 8.335301 8.060499 7.304364 6.809308 33 H 9.087458 10.043655 10.099971 9.205158 8.157527 34 H 5.115465 6.004636 5.847295 4.733870 3.548332 35 H 6.797513 8.066116 8.394967 7.543246 6.170642 36 H 2.929033 4.246049 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272972 9.067198 8.694537 7.427791 6.444709 42 H 11.920667 12.919046 12.754173 11.554673 10.434262 43 H 11.041198 12.201028 12.310004 11.272545 10.010957 44 H 7.082593 8.235379 8.546620 7.776923 6.547535 45 H 5.411769 6.506778 6.803260 6.090295 4.907040 46 H 6.456047 7.444770 7.324444 6.170494 4.939488 47 H 6.779978 7.937463 8.092195 7.129655 5.816545 48 H 7.837405 8.941971 8.944474 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631284 6.456306 7.219594 7.227888 33 H 3.152498 3.658024 4.063066 4.065653 3.606337 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212128 37 H 8.334625 9.148345 10.513973 11.153647 10.504646 38 H 10.052110 10.639387 12.022761 12.845438 12.372764 39 H 8.157781 8.204727 9.491526 10.619054 10.590749 40 H 5.910549 6.148739 7.488542 8.492653 8.328190 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649804 4.730405 5.436794 5.220575 47 H 4.009143 4.725439 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990307 4.953298 0.000000 35 H 2.825544 7.126419 4.792960 3.492464 0.000000 36 H 7.857267 8.765711 8.580899 5.244059 5.209954 37 H 9.128948 8.358022 9.264590 5.643351 6.806754 38 H 11.025912 9.087106 10.880699 7.026851 8.932868 39 H 9.444515 7.352891 9.477987 5.018021 8.082229 40 H 7.134411 6.451027 7.575002 2.764764 5.631658 41 H 3.363251 5.289463 4.212904 3.180145 4.519881 42 H 3.383837 8.000956 4.830054 6.932881 6.050254 43 H 2.132238 8.015208 4.114573 6.555060 4.560109 44 H 2.794212 5.157316 2.689425 3.641586 2.568126 45 H 4.096458 4.594618 3.789564 2.556009 3.026353 46 H 4.243851 7.403126 6.244654 2.663189 3.059891 47 H 4.431887 8.588540 6.842330 3.894750 2.516294 48 H 3.073293 7.889845 5.746784 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822769 10.110541 7.366453 5.468157 42 H 11.089899 12.235962 13.916805 11.595891 9.511482 43 H 9.717334 11.142973 13.115239 11.548812 9.243350 44 H 6.059908 7.092739 9.040049 8.291448 6.109563 45 H 4.859918 5.513360 7.323164 6.660681 4.598789 46 H 5.802612 6.887155 8.469305 6.397180 4.059766 47 H 5.352939 6.961955 8.866387 7.548814 5.158625 48 H 6.692611 8.111357 9.929697 8.104567 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491023 6.391104 6.054257 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557142 5.135885 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794868836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000003 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1644 163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000215 0.000000075 -0.000000134 2 9 0.000000232 0.000000622 0.000000307 3 9 0.000000188 0.000000678 0.000000160 4 8 0.000000039 0.000000054 0.000000010 5 7 0.000000316 -0.000000062 0.000000572 6 7 0.000000074 -0.000000133 0.000000226 7 7 0.000000544 0.000000035 0.000000650 8 7 -0.000000222 -0.000000025 -0.000000144 9 7 -0.000000553 -0.000001228 -0.000000667 10 6 0.000000213 -0.000000341 0.000000602 11 6 0.000000138 -0.000000061 0.000000708 12 6 0.000000264 0.000000140 0.000000274 13 6 0.000000014 0.000000245 0.000000094 14 6 0.000000028 0.000000355 -0.000000096 15 6 -0.000000098 0.000000457 -0.000000235 16 6 0.000000195 -0.000000037 -0.000000017 17 6 -0.000000148 -0.000000225 -0.000000236 18 6 -0.000000074 -0.000000235 -0.000000416 19 6 -0.000000192 -0.000001262 -0.000000339 20 6 -0.000000242 -0.000000487 -0.000000329 21 6 -0.000000305 -0.000000715 -0.000000408 22 6 -0.000000485 -0.000000860 -0.000000387 23 6 -0.000000364 -0.000000886 -0.000000518 24 6 -0.000000297 -0.000000645 -0.000000570 25 6 -0.000000311 -0.000000416 -0.000000397 26 6 0.000000080 0.000000474 0.000000189 27 6 0.000000130 0.000000442 0.000000185 28 6 0.000000205 0.000000668 0.000000171 29 6 0.000000219 0.000000878 0.000000303 30 6 0.000000279 0.000000804 0.000000403 31 6 0.000000275 0.000000606 0.000000194 32 1 0.000000291 -0.000000390 0.000000574 33 1 0.000000344 0.000000320 0.000000595 34 1 -0.000000050 -0.000000009 -0.000000082 35 1 0.000000051 0.000000424 0.000000024 36 1 -0.000000207 -0.000000287 -0.000000296 37 1 -0.000000248 -0.000000737 -0.000000288 38 1 -0.000000369 -0.000001095 -0.000000386 39 1 -0.000000294 -0.000000678 -0.000000485 40 1 -0.000000208 -0.000000312 -0.000000334 41 1 0.000000078 0.000000329 0.000000055 42 1 0.000000314 0.000000988 0.000000366 43 1 0.000000354 0.000000943 0.000000431 44 1 0.000000203 0.000000202 0.000000364 45 1 0.000000108 -0.000000063 0.000000210 46 1 -0.000000127 0.000000355 -0.000000326 47 1 -0.000000136 0.000000486 -0.000000361 48 1 -0.000000033 0.000000610 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 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 0.000000448 RMS 0.000000092 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 82 DE= -1.73D-11 DEPred=-4.97D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00094 0.00274 0.00326 0.00394 0.00792 Eigenvalues --- 0.00987 0.01019 0.01248 0.01589 0.01663 Eigenvalues --- 0.01820 0.01904 0.02019 0.02113 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02231 Eigenvalues --- 0.02234 0.02243 0.02256 0.02263 0.02274 Eigenvalues --- 0.02292 0.02300 0.02330 0.02377 0.02442 Eigenvalues --- 0.02493 0.02506 0.02737 0.03288 0.04406 Eigenvalues --- 0.04696 0.05042 0.05124 0.05470 0.05524 Eigenvalues --- 0.05615 0.06045 0.06662 0.06882 0.07470 Eigenvalues --- 0.08169 0.08453 0.08760 0.09567 0.12727 Eigenvalues --- 0.15127 0.15697 0.15832 0.15962 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16036 0.16054 0.16307 0.17528 0.18169 Eigenvalues --- 0.19062 0.19404 0.21393 0.22009 0.22155 Eigenvalues --- 0.22655 0.23079 0.23448 0.23524 0.23868 Eigenvalues --- 0.24160 0.24610 0.24862 0.24981 0.25014 Eigenvalues --- 0.25089 0.25732 0.26122 0.26468 0.27110 Eigenvalues --- 0.28645 0.29556 0.30214 0.30394 0.32671 Eigenvalues --- 0.33464 0.33812 0.34241 0.34611 0.34708 Eigenvalues --- 0.34848 0.34992 0.35062 0.35502 0.35531 Eigenvalues --- 0.35561 0.35575 0.35600 0.35612 0.35835 Eigenvalues --- 0.36004 0.36142 0.36282 0.36425 0.38523 Eigenvalues --- 0.39124 0.40291 0.41196 0.42769 0.43031 Eigenvalues --- 0.43447 0.43903 0.46040 0.46134 0.46558 Eigenvalues --- 0.47072 0.47349 0.47990 0.48022 0.48538 Eigenvalues --- 0.48836 0.49302 0.51042 0.51805 0.52422 Eigenvalues --- 0.52910 0.53844 0.55071 0.56233 0.60287 Eigenvalues --- 0.64876 0.67391 1.30441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.34510904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17864 0.82136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.667801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927252 6.670273 2 9 0 -1.999778 10.813994 2.821650 3 9 0 2.357982 9.390866 -0.063537 4 8 0 1.085911 8.421952 4.459198 5 7 0 1.126924 11.192009 5.092788 6 7 0 2.131408 10.913697 5.954341 7 7 0 2.718910 12.602302 4.576997 8 7 0 -0.490007 7.382038 6.489536 9 7 0 3.765247 4.253766 11.995099 10 6 0 3.058271 11.782567 5.605684 11 6 0 1.499061 12.197941 4.282330 12 6 0 -0.103087 10.428069 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349055 8.335758 4.370749 15 6 0 -1.361823 7.112870 3.442861 16 6 0 -1.474883 7.878244 5.800913 17 6 0 -2.192350 7.232024 8.032916 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983651 4.723233 11.282517 20 6 0 0.122260 6.433585 8.683381 21 6 0 -0.113973 6.374920 10.060929 22 6 0 0.817836 5.813044 10.915499 23 6 0 2.013636 5.304239 10.400059 24 6 0 2.264826 5.365341 9.026995 25 6 0 1.323991 5.926387 8.180237 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173751 9.302381 1.959470 28 6 0 1.274968 9.743787 0.651899 29 6 0 0.308091 10.531843 0.054441 30 6 0 -0.803973 10.887750 0.806876 31 6 0 -0.902304 10.445333 2.112534 32 1 0 4.010774 11.832250 6.114273 33 1 0 0.857141 12.599586 3.511686 34 1 0 0.928656 7.988714 5.319974 35 1 0 -2.207872 8.968116 4.136646 36 1 0 -2.742476 7.007100 8.933752 37 1 0 -1.027090 6.786618 10.475319 38 1 0 0.628448 5.773505 11.981767 39 1 0 3.192767 4.971441 8.629091 40 1 0 1.513686 5.968965 7.115008 41 1 0 1.952159 8.688729 2.391537 42 1 0 0.426745 10.856161 -0.972138 43 1 0 -1.595480 11.502516 0.395470 44 1 0 -0.928327 11.083139 4.832855 45 1 0 -0.246547 10.104537 6.141779 46 1 0 -0.475978 6.499785 3.616245 47 1 0 -2.249470 6.504253 3.627345 48 1 0 -1.371544 7.421349 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475605 3.882941 5.598867 2.841890 0.000000 6 N 5.959738 5.185595 6.211699 3.088253 1.352301 7 N 7.659734 5.342781 5.654923 4.489532 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368209 9 N 9.343159 12.665871 13.182599 9.019004 10.136166 10 C 7.239541 5.854301 6.192795 4.061819 2.083728 11 C 6.630875 4.036183 5.244423 3.802640 1.344331 12 C 4.115618 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699383 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326523 9.535129 4.993434 5.945033 18 C 2.540488 6.335485 8.796190 4.092162 5.346440 19 C 8.188875 11.555008 12.284593 7.989970 9.143590 20 C 3.985441 7.619115 9.500134 4.767174 6.045188 21 C 4.700883 8.698781 10.849484 6.083539 7.030405 22 C 6.073392 9.922643 11.649554 6.968650 7.933017 23 C 6.759393 10.192997 11.238592 6.773082 7.976166 24 C 6.291684 9.294137 9.942400 5.621164 7.121999 25 C 4.977409 7.978132 9.001753 4.486719 6.107204 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945557 5.146965 30 C 6.918257 2.344078 3.605030 4.794922 4.710624 31 C 5.604866 1.357647 4.059144 3.681562 3.682011 32 H 8.023412 6.928560 6.845248 4.787926 3.125689 33 H 6.819196 3.438965 5.032954 4.289842 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217455 35 H 2.844802 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238911 10.613587 6.056401 6.873044 37 H 4.424729 8.703133 11.371381 6.582765 7.281406 38 H 6.770795 10.780623 12.695115 7.988278 8.778764 39 H 7.115422 9.737778 9.787235 5.808001 7.447725 40 H 4.918458 7.365572 7.997109 3.640530 5.614191 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114440 43 H 7.352679 2.554187 4.505509 5.761390 5.438079 44 H 4.186797 2.294645 6.135004 3.358376 2.074482 45 H 3.531369 3.821047 6.767484 2.727199 2.041911 46 H 4.197091 4.643894 5.470875 2.616255 5.173629 47 H 3.436915 4.391509 6.571435 3.936281 5.960085 48 H 4.593320 3.476457 4.882473 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430673 6.419199 0.000000 9 N 9.138647 11.217001 7.629187 0.000000 10 C 1.317411 1.358429 5.721549 9.899863 0.000000 11 C 2.201082 1.318472 5.658716 11.301872 2.086848 12 C 2.437045 3.602312 3.365561 10.023473 3.474633 13 C 3.303871 4.414914 2.970345 10.007210 4.296103 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933435 3.180368 10.373144 6.783886 16 C 4.716233 6.434485 1.300155 8.886155 5.985929 17 C 6.047320 8.056286 2.302716 7.749960 7.359886 18 C 5.244121 7.367365 1.381575 6.857869 6.545399 19 C 8.212041 10.349581 6.489084 1.157180 9.059040 20 C 5.617449 7.852264 2.467263 5.384278 6.834032 21 C 6.519685 8.768068 3.729683 4.825832 7.691228 22 C 7.235691 9.480755 4.874561 3.504871 8.297524 23 C 7.158513 9.363076 5.087010 2.591484 8.126871 24 C 6.343757 8.507778 4.253807 3.506637 7.315444 25 C 5.520850 7.713428 2.875409 4.828102 6.628038 26 C 4.036647 4.379922 4.430531 11.347595 4.669409 27 C 4.412758 4.486474 5.193968 11.529017 4.795583 28 C 5.497096 5.065814 6.539954 12.845622 5.645953 29 C 6.187012 5.527420 7.208931 13.926432 6.320135 30 C 5.925667 5.437298 6.684401 13.786365 6.224644 31 C 4.917545 4.882549 5.358349 12.561315 5.447609 32 H 2.097935 2.150607 6.340523 9.595719 1.080922 33 H 3.229944 2.145012 6.156721 12.250637 3.146001 34 H 3.225609 5.004220 1.936114 8.158026 4.360070 35 H 5.091036 6.137948 3.317046 10.938854 6.149103 36 H 6.920487 8.950662 3.344906 7.700854 8.217652 37 H 6.888261 9.090924 4.065643 5.629527 8.084740 38 H 8.062898 10.287523 5.831202 3.485584 9.092156 39 H 6.602361 8.652979 4.894027 3.488954 7.453222 40 H 5.116552 7.203834 2.530370 5.641518 6.201756 41 H 4.204305 4.547549 4.946232 10.732409 4.596310 42 H 7.133393 6.252675 8.281699 14.929383 7.144992 43 H 6.718441 6.108082 7.438955 14.691262 6.991578 44 H 3.263191 3.959250 4.078586 10.952977 4.120610 45 H 2.518838 4.181066 2.755396 9.197140 3.744998 46 H 5.634516 6.954932 3.005723 9.655972 6.660073 47 H 6.637032 7.922932 3.472514 10.548025 7.742515 48 H 6.093251 6.951984 4.187393 11.338411 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526769 1.506824 2.481731 17 C 7.235589 4.807745 4.826263 3.916738 4.666110 18 C 6.679408 4.390979 4.277586 3.673322 4.351214 19 C 10.347844 8.952910 8.929079 8.921615 9.276515 20 C 7.381912 5.363305 5.288546 4.937795 5.488805 21 C 8.360720 6.397266 6.525892 6.143977 6.774992 22 C 9.232004 7.472148 7.590716 7.341202 7.891817 23 C 9.231171 7.661791 7.625735 7.539919 7.941504 24 C 8.353602 6.824174 6.600954 6.600314 6.883967 25 C 7.386251 5.631949 5.349000 5.240461 5.573515 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663816 28 C 4.387837 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095035 30 C 4.370280 4.385465 3.844169 4.417123 4.637815 31 C 3.680517 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589621 4.877041 5.918834 34 H 4.372602 2.656767 1.930886 2.491874 3.088196 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768799 5.885699 4.952570 5.662798 37 H 8.603311 6.548628 6.813790 6.306288 7.047975 38 H 10.065419 8.330709 8.550137 8.270625 8.869498 39 H 8.601469 7.280859 6.943104 7.076740 7.226825 40 H 6.842837 5.148943 4.636362 4.618219 4.802263 41 H 4.011853 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016721 5.061876 4.689567 5.088411 5.348848 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297673 6.772067 27 C 4.878536 7.245948 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988720 8.556738 12.921620 9.554520 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530114 6.858608 6.612028 11.486151 7.766587 32 H 6.769401 7.957513 7.055236 8.848946 7.132071 33 H 5.741948 7.651905 7.229655 11.266978 8.081216 34 H 2.453672 4.203965 3.189468 7.101992 3.792256 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782028 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929755 42 H 7.639267 10.054105 9.632433 13.940127 10.624544 43 H 6.509125 8.770630 8.658553 13.618183 9.865807 44 H 3.392228 5.164226 5.014748 9.866616 6.127694 45 H 2.565420 3.951441 3.545406 8.112940 4.480139 46 H 2.769609 4.794694 4.199919 8.596331 5.102758 47 H 2.685560 4.465643 4.390919 9.442418 5.585122 48 H 3.436812 5.699335 5.407597 10.257419 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076681 9.033580 7.932788 6.724827 27 C 8.709874 9.618348 9.377318 8.163372 7.079396 28 C 10.090008 11.000054 10.736938 9.502254 8.441019 29 C 10.843798 11.852826 11.716166 10.536996 9.395256 30 C 10.318877 11.426599 11.451798 10.367492 9.138370 31 C 8.964748 10.095007 10.179225 9.145863 7.886334 32 H 7.897599 8.335314 8.060487 7.304327 6.809274 33 H 9.087470 10.043662 10.099963 9.205135 8.157506 34 H 5.115473 6.004642 5.847295 4.733861 3.548321 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272979 9.067204 8.694538 7.427784 6.444701 42 H 11.920674 12.919052 12.754173 11.554666 10.434255 43 H 11.041205 12.201033 12.310003 11.272538 10.010950 44 H 7.082602 8.235384 8.546613 7.776905 6.547518 45 H 5.411779 6.506783 6.803252 6.090275 4.907019 46 H 6.456050 7.444775 7.324455 6.170509 4.939503 47 H 6.779976 7.937463 8.092204 7.129671 5.816560 48 H 7.837408 8.941975 8.944483 7.836972 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631281 6.456302 7.219591 7.227886 33 H 3.152502 3.658029 4.063071 4.065657 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308862 8.321404 9.603042 10.028557 9.212131 37 H 8.334639 9.148358 10.513986 11.153659 10.504658 38 H 10.052119 10.639397 12.022771 12.845447 12.372773 39 H 8.157768 8.204713 9.491514 10.619042 10.590736 40 H 5.910533 6.148723 7.488527 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319627 3.649802 4.730402 5.436792 5.220572 47 H 4.009143 4.725439 5.636446 5.960557 5.409210 48 H 2.672754 3.194921 3.929407 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990303 4.953298 0.000000 35 H 2.825546 7.126417 4.792959 3.492464 0.000000 36 H 7.857270 8.765724 8.580906 5.244061 5.209953 37 H 9.128961 8.358061 9.264616 5.643365 6.806758 38 H 11.025921 9.087134 10.880715 7.026860 8.932870 39 H 9.444502 7.352832 9.477952 5.018007 8.082226 40 H 7.134397 6.450971 7.574967 2.764741 5.631655 41 H 3.363251 5.289460 4.212909 3.180145 4.519881 42 H 3.383837 8.000953 4.830058 6.932881 6.050256 43 H 2.132238 8.015206 4.114574 6.555060 4.560110 44 H 2.794212 5.157317 2.689423 3.641584 2.568125 45 H 4.096458 4.594620 3.789563 2.556007 3.026352 46 H 4.243849 7.403125 6.244655 2.663194 3.059891 47 H 4.431886 8.588539 6.842331 3.894753 2.516294 48 H 3.073291 7.889845 5.746786 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822782 10.110552 7.366439 5.468140 42 H 11.089901 12.235975 13.916815 11.595879 9.511470 43 H 9.717337 11.142985 13.115247 11.548800 9.243338 44 H 6.059917 7.092760 9.040061 8.291422 6.109535 45 H 4.859928 5.513384 7.323177 6.660651 4.598755 46 H 5.802609 6.887154 8.469309 6.397199 4.059787 47 H 5.352931 6.961946 8.866384 7.548836 5.158650 48 H 6.692607 8.111357 9.929700 8.104581 5.718510 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491022 6.391101 6.054254 4.763601 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557144 5.135884 4.550702 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795156803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2785 371. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000018 0.000000077 -0.000000172 2 9 0.000000241 0.000000592 0.000000308 3 9 0.000000164 0.000000698 0.000000176 4 8 -0.000000004 0.000000093 0.000000017 5 7 0.000000185 -0.000000016 0.000000366 6 7 0.000000226 -0.000000200 0.000000446 7 7 0.000000309 -0.000000081 0.000000667 8 7 -0.000000069 -0.000000127 -0.000000175 9 7 -0.000000502 -0.000001276 -0.000000626 10 6 0.000000261 -0.000000263 0.000000560 11 6 0.000000388 0.000000142 0.000000621 12 6 0.000000137 0.000000033 0.000000284 13 6 0.000000116 0.000000274 0.000000085 14 6 -0.000000003 0.000000265 -0.000000033 15 6 -0.000000056 0.000000469 -0.000000240 16 6 -0.000000171 0.000000152 -0.000000173 17 6 -0.000000169 -0.000000189 -0.000000251 18 6 -0.000000165 -0.000000263 -0.000000240 19 6 -0.000000327 -0.000001172 -0.000000455 20 6 -0.000000231 -0.000000486 -0.000000307 21 6 -0.000000267 -0.000000650 -0.000000380 22 6 -0.000000329 -0.000000881 -0.000000399 23 6 -0.000000405 -0.000000877 -0.000000484 24 6 -0.000000328 -0.000000708 -0.000000505 25 6 -0.000000277 -0.000000521 -0.000000383 26 6 0.000000133 0.000000445 0.000000171 27 6 0.000000132 0.000000478 0.000000126 28 6 0.000000207 0.000000655 0.000000220 29 6 0.000000262 0.000000846 0.000000301 30 6 0.000000288 0.000000814 0.000000331 31 6 0.000000215 0.000000617 0.000000308 32 1 0.000000253 -0.000000396 0.000000578 33 1 0.000000363 0.000000251 0.000000637 34 1 -0.000000030 -0.000000028 -0.000000079 35 1 0.000000053 0.000000407 0.000000012 36 1 -0.000000174 -0.000000293 -0.000000290 37 1 -0.000000236 -0.000000653 -0.000000297 38 1 -0.000000339 -0.000001034 -0.000000409 39 1 -0.000000342 -0.000000736 -0.000000490 40 1 -0.000000246 -0.000000351 -0.000000379 41 1 0.000000070 0.000000348 0.000000056 42 1 0.000000310 0.000000990 0.000000364 43 1 0.000000335 0.000000942 0.000000424 44 1 0.000000218 0.000000210 0.000000364 45 1 0.000000123 -0.000000054 0.000000245 46 1 -0.000000136 0.000000351 -0.000000333 47 1 -0.000000134 0.000000491 -0.000000362 48 1 -0.000000029 0.000000614 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 83 DE= 3.18D-12 DEPred=-3.67D-11 R=-8.68D-02 Trust test=-8.68D-02 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00230 0.00291 0.00338 0.00380 0.00791 Eigenvalues --- 0.00958 0.00997 0.01204 0.01595 0.01657 Eigenvalues --- 0.01819 0.01903 0.02024 0.02110 0.02126 Eigenvalues --- 0.02175 0.02192 0.02214 0.02221 0.02230 Eigenvalues --- 0.02235 0.02242 0.02255 0.02263 0.02273 Eigenvalues --- 0.02292 0.02299 0.02329 0.02370 0.02448 Eigenvalues --- 0.02497 0.02510 0.02725 0.03286 0.04411 Eigenvalues --- 0.04672 0.04953 0.05117 0.05448 0.05513 Eigenvalues --- 0.05618 0.06049 0.06647 0.06881 0.07296 Eigenvalues --- 0.07568 0.08440 0.08667 0.09554 0.12695 Eigenvalues --- 0.15047 0.15452 0.15823 0.15936 0.15981 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16014 Eigenvalues --- 0.16036 0.16057 0.16290 0.17488 0.17981 Eigenvalues --- 0.19085 0.19356 0.21426 0.21938 0.22055 Eigenvalues --- 0.22765 0.23103 0.23277 0.23526 0.23838 Eigenvalues --- 0.24147 0.24613 0.24852 0.24973 0.25015 Eigenvalues --- 0.25081 0.25731 0.26116 0.26421 0.26923 Eigenvalues --- 0.28623 0.29560 0.30266 0.30363 0.32530 Eigenvalues --- 0.33355 0.33955 0.34076 0.34608 0.34696 Eigenvalues --- 0.34835 0.34984 0.35054 0.35494 0.35529 Eigenvalues --- 0.35565 0.35570 0.35596 0.35605 0.35827 Eigenvalues --- 0.35986 0.36084 0.36347 0.36387 0.38471 Eigenvalues --- 0.38792 0.40272 0.41156 0.42753 0.43014 Eigenvalues --- 0.43410 0.43635 0.46019 0.46124 0.46608 Eigenvalues --- 0.47071 0.47361 0.47878 0.47995 0.48480 Eigenvalues --- 0.48871 0.49258 0.50769 0.51294 0.52246 Eigenvalues --- 0.52836 0.53841 0.54791 0.55927 0.60130 Eigenvalues --- 0.64364 0.67105 1.30227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.82227338D-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: 0.86557 0.13443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 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-0.00033 D98 -3.13462 0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D100 0.00394 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.803482D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927253 6.670273 2 9 0 -1.999779 10.813993 2.821650 3 9 0 2.357982 9.390867 -0.063537 4 8 0 1.085911 8.421952 4.459198 5 7 0 1.126923 11.192010 5.092789 6 7 0 2.131407 10.913698 5.954342 7 7 0 2.718909 12.602303 4.576998 8 7 0 -0.490006 7.382038 6.489535 9 7 0 3.765247 4.253765 11.995099 10 6 0 3.058270 11.782568 5.605685 11 6 0 1.499061 12.197941 4.282331 12 6 0 -0.103088 10.428069 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349055 8.335757 4.370749 15 6 0 -1.361822 7.112870 3.442861 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192350 7.232025 8.032916 18 6 0 -0.872893 7.015627 7.765424 19 6 0 2.983651 4.723232 11.282517 20 6 0 0.122260 6.433585 8.683381 21 6 0 -0.113971 6.374923 10.060929 22 6 0 0.817837 5.813046 10.915499 23 6 0 2.013636 5.304238 10.400058 24 6 0 2.264825 5.365337 9.026994 25 6 0 1.323990 5.926384 8.180236 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173751 9.302382 1.959470 28 6 0 1.274968 9.743788 0.651899 29 6 0 0.308091 10.531843 0.054441 30 6 0 -0.803974 10.887750 0.806876 31 6 0 -0.902304 10.445333 2.112534 32 1 0 4.010772 11.832251 6.114275 33 1 0 0.857141 12.599587 3.511686 34 1 0 0.928657 7.988715 5.319974 35 1 0 -2.207872 8.968115 4.136645 36 1 0 -2.742476 7.007101 8.933753 37 1 0 -1.027087 6.786624 10.475319 38 1 0 0.628450 5.773510 11.981767 39 1 0 3.192765 4.971435 8.629090 40 1 0 1.513683 5.968960 7.115007 41 1 0 1.952160 8.688730 2.391537 42 1 0 0.426745 10.856161 -0.972138 43 1 0 -1.595481 11.502515 0.395469 44 1 0 -0.928328 11.083139 4.832855 45 1 0 -0.246548 10.104537 6.141778 46 1 0 -0.475976 6.499785 3.616246 47 1 0 -2.249468 6.504252 3.627345 48 1 0 -1.371542 7.421348 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475603 3.882941 5.598867 2.841889 0.000000 6 N 5.959737 5.185595 6.211700 3.088254 1.352301 7 N 7.659732 5.342782 5.654923 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368209 9 N 9.343159 12.665871 13.182599 9.019004 10.136167 10 C 7.239539 5.854302 6.192796 4.061819 2.083728 11 C 6.630873 4.036184 5.244423 3.802639 1.344331 12 C 4.115617 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699383 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326522 9.535128 4.993434 5.945032 18 C 2.540488 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555008 12.284593 7.989970 9.143591 20 C 3.985441 7.619115 9.500134 4.767173 6.045188 21 C 4.700883 8.698780 10.849483 6.083538 7.030402 22 C 6.073392 9.922642 11.649553 6.968649 7.933016 23 C 6.759393 10.192997 11.238592 6.773082 7.976166 24 C 6.291683 9.294138 9.942400 5.621165 7.122001 25 C 4.977409 7.978133 9.001754 4.486721 6.107207 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945557 5.146966 30 C 6.918257 2.344078 3.605030 4.794922 4.710624 31 C 5.604865 1.357647 4.059144 3.681562 3.682011 32 H 8.023410 6.928561 6.845249 4.787925 3.125689 33 H 6.819196 3.438966 5.032954 4.289842 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217455 35 H 2.844802 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238911 10.613587 6.056400 6.873042 37 H 4.424729 8.703131 11.371379 6.582763 7.281402 38 H 6.770795 10.780622 12.695114 7.988276 8.778761 39 H 7.115422 9.737780 9.787237 5.808003 7.447730 40 H 4.918458 7.365574 7.997111 3.640533 5.614196 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114441 43 H 7.352679 2.554187 4.505509 5.761391 5.438079 44 H 4.186796 2.294644 6.135004 3.358376 2.074482 45 H 3.531367 3.821047 6.767484 2.727199 2.041911 46 H 4.197092 4.643894 5.470875 2.616255 5.173629 47 H 3.436917 4.391510 6.571435 3.936281 5.960085 48 H 4.593321 3.476457 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430673 6.419199 0.000000 9 N 9.138648 11.217002 7.629187 0.000000 10 C 1.317411 1.358429 5.721549 9.899864 0.000000 11 C 2.201082 1.318472 5.658716 11.301873 2.086848 12 C 2.437045 3.602312 3.365562 10.023474 3.474633 13 C 3.303871 4.414914 2.970345 10.007210 4.296103 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933434 3.180368 10.373142 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047318 8.056285 2.302716 7.749960 7.359885 18 C 5.244120 7.367364 1.381575 6.857869 6.545399 19 C 8.212042 10.349581 6.489084 1.157180 9.059040 20 C 5.617449 7.852264 2.467263 5.384278 6.834031 21 C 6.519682 8.768065 3.729683 4.825832 7.691224 22 C 7.235689 9.480753 4.874561 3.504871 8.297521 23 C 7.158513 9.363076 5.087010 2.591484 8.126871 24 C 6.343761 8.507781 4.253807 3.506637 7.315447 25 C 5.520854 7.713431 2.875409 4.828102 6.628041 26 C 4.036647 4.379922 4.430531 11.347595 4.669410 27 C 4.412759 4.486474 5.193968 11.529017 4.795584 28 C 5.497096 5.065814 6.539954 12.845622 5.645953 29 C 6.187013 5.527420 7.208930 13.926432 6.320136 30 C 5.925667 5.437299 6.684401 13.786365 6.224644 31 C 4.917545 4.882550 5.358349 12.561315 5.447610 32 H 2.097935 2.150607 6.340523 9.595719 1.080922 33 H 3.229944 2.145012 6.156721 12.250637 3.146001 34 H 3.225609 5.004220 1.936114 8.158026 4.360070 35 H 5.091036 6.137948 3.317046 10.938855 6.149104 36 H 6.920485 8.950660 3.344906 7.700854 8.217650 37 H 6.888255 9.090919 4.065642 5.629527 8.084735 38 H 8.062895 10.287519 5.831202 3.485584 9.092152 39 H 6.602367 8.652984 4.894027 3.488954 7.453228 40 H 5.116558 7.203840 2.530370 5.641519 6.201762 41 H 4.204306 4.547549 4.946232 10.732409 4.596310 42 H 7.133394 6.252675 8.281699 14.929383 7.144993 43 H 6.718441 6.108083 7.438955 14.691262 6.991579 44 H 3.263191 3.959250 4.078587 10.952978 4.120610 45 H 2.518838 4.181066 2.755397 9.197141 3.744998 46 H 5.634516 6.954931 3.005722 9.655970 6.660073 47 H 6.637032 7.922931 3.472513 10.548024 7.742515 48 H 6.093251 6.951984 4.187392 11.338410 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526769 1.506824 2.481731 17 C 7.235588 4.807744 4.826262 3.916738 4.666110 18 C 6.679408 4.390978 4.277586 3.673322 4.351214 19 C 10.347845 8.952911 8.929079 8.921615 9.276514 20 C 7.381912 5.363305 5.288546 4.937795 5.488804 21 C 8.360718 6.397264 6.525891 6.143977 6.774992 22 C 9.232003 7.472147 7.590716 7.341202 7.891817 23 C 9.231172 7.661792 7.625735 7.539919 7.941502 24 C 8.353604 6.824177 6.600955 6.600313 6.883965 25 C 7.386254 5.631952 5.349001 5.240461 5.573513 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387838 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095035 30 C 4.370281 4.385465 3.844169 4.417123 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589621 4.877041 5.918834 34 H 4.372602 2.656767 1.930886 2.491874 3.088195 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159116 5.768798 5.885698 4.952570 5.662798 37 H 8.603307 6.548625 6.813788 6.306287 7.047975 38 H 10.065416 8.330707 8.550136 8.270625 8.869498 39 H 8.601473 7.280863 6.943106 7.076740 7.226823 40 H 6.842842 5.148947 4.636364 4.618219 4.802261 41 H 4.011853 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016721 5.061875 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764736 10.297674 6.772067 27 C 4.878536 7.245948 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988719 8.556738 12.921620 9.554520 30 C 5.869212 8.216299 7.963635 12.731317 9.095978 31 C 4.530113 6.858607 6.612028 11.486151 7.766587 32 H 6.769400 7.957511 7.055235 8.848947 7.132070 33 H 5.741948 7.651904 7.229655 11.266979 8.081216 34 H 2.453672 4.203964 3.189468 7.101992 3.792256 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631869 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929755 42 H 7.639266 10.054105 9.632432 13.940128 10.624544 43 H 6.509124 8.770629 8.658553 13.618184 9.865807 44 H 3.392228 5.164226 5.014747 9.866617 6.127694 45 H 2.565420 3.951439 3.545405 8.112941 4.480139 46 H 2.769609 4.794694 4.199919 8.596329 5.102757 47 H 2.685560 4.465644 4.390918 9.442417 5.585122 48 H 3.436812 5.699336 5.407597 10.257418 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076680 9.033580 7.932789 6.724828 27 C 8.709873 9.618347 9.377318 8.163373 7.079397 28 C 10.090007 11.000054 10.736938 9.502255 8.441020 29 C 10.843797 11.852826 11.716166 10.536997 9.395257 30 C 10.318876 11.426598 11.451798 10.367493 9.138370 31 C 8.964747 10.095007 10.179225 9.145863 7.886335 32 H 7.897595 8.335311 8.060487 7.304330 6.809278 33 H 9.087468 10.043661 10.099964 9.205138 8.157508 34 H 5.115471 6.004641 5.847295 4.733862 3.548323 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929029 4.246047 5.260266 5.270402 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272978 9.067203 8.694538 7.427785 6.444702 42 H 11.920673 12.919051 12.754173 11.554667 10.434256 43 H 11.041204 12.201032 12.310003 11.272539 10.010951 44 H 7.082601 8.235383 8.546614 7.776907 6.547520 45 H 5.411777 6.506782 6.803253 6.090277 4.907021 46 H 6.456050 7.444774 7.324453 6.170507 4.939501 47 H 6.779976 7.937463 8.092203 7.129669 5.816558 48 H 7.837407 8.941975 8.944481 7.836971 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456303 7.219591 7.227886 33 H 3.152501 3.658029 4.063071 4.065657 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308862 8.321404 9.603041 10.028556 9.212131 37 H 8.334637 9.148356 10.513984 11.153658 10.504657 38 H 10.052118 10.639395 12.022770 12.845446 12.372772 39 H 8.157769 8.204715 9.491515 10.619044 10.590738 40 H 5.910535 6.148725 7.488529 8.492641 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319628 3.649802 4.730403 5.436792 5.220573 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194921 3.929407 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990303 4.953298 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857270 8.765722 8.580905 5.244061 5.209953 37 H 9.128959 8.358055 9.264612 5.643363 6.806757 38 H 11.025920 9.087129 10.880712 7.026859 8.932870 39 H 9.444503 7.352838 9.477956 5.018009 8.082226 40 H 7.134399 6.450977 7.574971 2.764744 5.631655 41 H 3.363251 5.289460 4.212909 3.180145 4.519881 42 H 3.383837 8.000954 4.830058 6.932881 6.050256 43 H 2.132238 8.015206 4.114575 6.555060 4.560110 44 H 2.794212 5.157317 2.689424 3.641584 2.568125 45 H 4.096458 4.594619 3.789563 2.556007 3.026352 46 H 4.243849 7.403125 6.244655 2.663193 3.059891 47 H 4.431887 8.588539 6.842331 3.894753 2.516294 48 H 3.073292 7.889844 5.746786 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822781 10.110551 7.366441 5.468142 42 H 11.089900 12.235973 13.916813 11.595881 9.511471 43 H 9.717336 11.142983 13.115246 11.548801 9.243339 44 H 6.059916 7.092757 9.040059 8.291425 6.109539 45 H 4.859926 5.513380 7.323175 6.660655 4.598759 46 H 5.802609 6.887154 8.469308 6.397196 4.059784 47 H 5.352932 6.961947 8.866385 7.548833 5.158646 48 H 6.692607 8.111357 9.929699 8.104579 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491022 6.391102 6.054255 4.763601 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557144 5.135884 4.550703 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795186573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 1529. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 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 -0.000000131 0.000000045 -0.000000151 2 9 0.000000238 0.000000617 0.000000324 3 9 0.000000154 0.000000679 0.000000177 4 8 -0.000000006 0.000000072 -0.000000000 5 7 0.000000273 -0.000000023 0.000000558 6 7 0.000000128 -0.000000233 0.000000234 7 7 0.000000409 0.000000020 0.000000698 8 7 -0.000000137 -0.000000006 -0.000000177 9 7 -0.000000426 -0.000001282 -0.000000550 10 6 0.000000242 -0.000000306 0.000000564 11 6 0.000000261 0.000000014 0.000000629 12 6 0.000000232 0.000000145 0.000000316 13 6 0.000000081 0.000000232 0.000000103 14 6 0.000000005 0.000000318 -0.000000070 15 6 -0.000000082 0.000000469 -0.000000245 16 6 0.000000065 0.000000050 -0.000000048 17 6 -0.000000229 -0.000000228 -0.000000225 18 6 -0.000000125 -0.000000223 -0.000000432 19 6 -0.000000599 -0.000001031 -0.000000709 20 6 -0.000000238 -0.000000504 -0.000000279 21 6 -0.000000322 -0.000000796 -0.000000313 22 6 -0.000000268 -0.000001038 -0.000000471 23 6 -0.000000285 -0.000000934 -0.000000420 24 6 -0.000000275 -0.000000604 -0.000000299 25 6 -0.000000175 -0.000000417 -0.000000397 26 6 0.000000085 0.000000467 0.000000190 27 6 0.000000129 0.000000444 0.000000143 28 6 0.000000232 0.000000664 0.000000158 29 6 0.000000224 0.000000867 0.000000325 30 6 0.000000293 0.000000818 0.000000381 31 6 0.000000253 0.000000619 0.000000215 32 1 0.000000277 -0.000000399 0.000000574 33 1 0.000000344 0.000000289 0.000000615 34 1 -0.000000047 -0.000000024 -0.000000077 35 1 0.000000057 0.000000416 0.000000020 36 1 -0.000000191 -0.000000304 -0.000000294 37 1 -0.000000274 -0.000000732 -0.000000310 38 1 -0.000000387 -0.000001093 -0.000000441 39 1 -0.000000336 -0.000000645 -0.000000492 40 1 -0.000000219 -0.000000284 -0.000000368 41 1 0.000000076 0.000000329 0.000000057 42 1 0.000000317 0.000000988 0.000000366 43 1 0.000000354 0.000000945 0.000000431 44 1 0.000000208 0.000000205 0.000000372 45 1 0.000000114 -0.000000061 0.000000224 46 1 -0.000000130 0.000000344 -0.000000338 47 1 -0.000000133 0.000000495 -0.000000359 48 1 -0.000000037 0.000000618 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000140 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 Trust test= 0.00D+00 RLast= 5.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00007 0.00294 0.00348 0.00465 0.00793 Eigenvalues --- 0.00978 0.01111 0.01418 0.01637 0.01732 Eigenvalues --- 0.01824 0.01929 0.02089 0.02124 0.02139 Eigenvalues --- 0.02177 0.02193 0.02215 0.02222 0.02233 Eigenvalues --- 0.02237 0.02245 0.02260 0.02263 0.02274 Eigenvalues --- 0.02291 0.02300 0.02335 0.02424 0.02469 Eigenvalues --- 0.02486 0.02543 0.02809 0.03298 0.04336 Eigenvalues --- 0.04704 0.05137 0.05288 0.05521 0.05615 Eigenvalues --- 0.05758 0.06163 0.06672 0.06792 0.07399 Eigenvalues --- 0.08445 0.08805 0.09518 0.09652 0.12737 Eigenvalues --- 0.15090 0.15674 0.15859 0.15953 0.15993 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16014 Eigenvalues --- 0.16043 0.16061 0.16340 0.17517 0.18348 Eigenvalues --- 0.19134 0.19487 0.21157 0.22017 0.22022 Eigenvalues --- 0.22556 0.23056 0.23527 0.23826 0.23976 Eigenvalues --- 0.24174 0.24576 0.24831 0.24975 0.25016 Eigenvalues --- 0.25112 0.25732 0.26116 0.26580 0.27120 Eigenvalues --- 0.28793 0.29576 0.30144 0.30410 0.32872 Eigenvalues --- 0.33321 0.33875 0.34486 0.34648 0.34724 Eigenvalues --- 0.34960 0.35008 0.35288 0.35528 0.35546 Eigenvalues --- 0.35566 0.35594 0.35614 0.35625 0.35866 Eigenvalues --- 0.36001 0.36247 0.36378 0.36988 0.38874 Eigenvalues --- 0.39613 0.40526 0.41304 0.42883 0.43054 Eigenvalues --- 0.43521 0.44436 0.46076 0.46282 0.46707 Eigenvalues --- 0.47092 0.47357 0.47940 0.48128 0.48554 Eigenvalues --- 0.49125 0.49298 0.51217 0.52435 0.52679 Eigenvalues --- 0.53694 0.54066 0.55851 0.58104 0.61988 Eigenvalues --- 0.64648 0.69241 1.30962 Eigenvalue 1 is 7.03D-05 Eigenvector: D65 D67 D63 D16 D15 1 -0.31611 -0.30452 -0.30352 0.27665 0.26527 D66 D68 D64 D13 D14 1 -0.24568 -0.23409 -0.23310 0.21912 0.19823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.83267989D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09318 0.90682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 0.00000 -0.00000 1.88983 A33 1.92281 0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 0.00000 -0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 0.00000 1.92828 A43 2.11015 0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 -0.00000 0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 -0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 -0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 -0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 -0.00000 -0.00000 -0.00000 1.25201 D6 -0.85722 -0.00000 -0.00000 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-0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.734676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927252 6.670272 2 9 0 -1.999778 10.813994 2.821650 3 9 0 2.357981 9.390866 -0.063538 4 8 0 1.085911 8.421951 4.459198 5 7 0 1.126924 11.192009 5.092788 6 7 0 2.131409 10.913697 5.954340 7 7 0 2.718910 12.602303 4.576997 8 7 0 -0.490007 7.382038 6.489536 9 7 0 3.765247 4.253767 11.995100 10 6 0 3.058271 11.782568 5.605684 11 6 0 1.499061 12.197941 4.282331 12 6 0 -0.103087 10.428069 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349055 8.335757 4.370749 15 6 0 -1.361823 7.112870 3.442861 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192350 7.232024 8.032916 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983651 4.723234 11.282518 20 6 0 0.122259 6.433585 8.683381 21 6 0 -0.113973 6.374920 10.060929 22 6 0 0.817835 5.813044 10.915499 23 6 0 2.013636 5.304239 10.400059 24 6 0 2.264826 5.365341 9.026995 25 6 0 1.323991 5.926387 8.180237 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173751 9.302381 1.959470 28 6 0 1.274968 9.743787 0.651899 29 6 0 0.308091 10.531843 0.054441 30 6 0 -0.803973 10.887751 0.806876 31 6 0 -0.902304 10.445333 2.112534 32 1 0 4.010774 11.832250 6.114272 33 1 0 0.857141 12.599587 3.511687 34 1 0 0.928657 7.988714 5.319974 35 1 0 -2.207872 8.968116 4.136646 36 1 0 -2.742477 7.007100 8.933752 37 1 0 -1.027091 6.786619 10.475319 38 1 0 0.628447 5.773505 11.981767 39 1 0 3.192767 4.971441 8.629091 40 1 0 1.513685 5.968965 7.115008 41 1 0 1.952159 8.688729 2.391536 42 1 0 0.426744 10.856161 -0.972138 43 1 0 -1.595480 11.502516 0.395470 44 1 0 -0.928327 11.083139 4.832856 45 1 0 -0.246546 10.104536 6.141779 46 1 0 -0.475977 6.499785 3.616245 47 1 0 -2.249470 6.504253 3.627345 48 1 0 -1.371543 7.421349 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475605 3.882941 5.598867 2.841890 0.000000 6 N 5.959739 5.185594 6.211698 3.088254 1.352301 7 N 7.659734 5.342781 5.654923 4.489532 2.188467 8 N 2.551626 5.245104 7.422210 2.772581 4.368209 9 N 9.343159 12.665871 13.182599 9.019004 10.136166 10 C 7.239541 5.854301 6.192795 4.061819 2.083728 11 C 6.630875 4.036183 5.244424 3.802640 1.344332 12 C 4.115618 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699383 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326522 9.535129 4.993434 5.945033 18 C 2.540488 6.335485 8.796190 4.092162 5.346440 19 C 8.188875 11.555008 12.284593 7.989970 9.143590 20 C 3.985441 7.619115 9.500134 4.767174 6.045188 21 C 4.700883 8.698781 10.849484 6.083539 7.030405 22 C 6.073392 9.922643 11.649554 6.968650 7.933017 23 C 6.759393 10.192997 11.238592 6.773082 7.976166 24 C 6.291684 9.294137 9.942400 5.621164 7.121999 25 C 4.977409 7.978132 9.001753 4.486719 6.107204 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945557 5.146965 30 C 6.918257 2.344078 3.605030 4.794922 4.710624 31 C 5.604865 1.357647 4.059144 3.681562 3.682011 32 H 8.023413 6.928560 6.845248 4.787926 3.125689 33 H 6.819196 3.438964 5.032955 4.289843 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217456 35 H 2.844802 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238911 10.613587 6.056401 6.873044 37 H 4.424729 8.703132 11.371381 6.582765 7.281406 38 H 6.770795 10.780623 12.695115 7.988278 8.778764 39 H 7.115422 9.737778 9.787236 5.808001 7.447725 40 H 4.918458 7.365572 7.997110 3.640530 5.614192 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114440 43 H 7.352679 2.554187 4.505509 5.761390 5.438078 44 H 4.186797 2.294645 6.135004 3.358376 2.074482 45 H 3.531369 3.821048 6.767484 2.727199 2.041911 46 H 4.197091 4.643894 5.470875 2.616255 5.173630 47 H 3.436916 4.391510 6.571434 3.936281 5.960085 48 H 4.593320 3.476457 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430673 6.419199 0.000000 9 N 9.138647 11.217002 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899864 0.000000 11 C 2.201082 1.318472 5.658716 11.301872 2.086848 12 C 2.437045 3.602312 3.365561 10.023473 3.474633 13 C 3.303871 4.414914 2.970345 10.007210 4.296103 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933435 3.180368 10.373144 6.783886 16 C 4.716233 6.434486 1.300155 8.886155 5.985929 17 C 6.047321 8.056287 2.302716 7.749960 7.359887 18 C 5.244121 7.367365 1.381575 6.857869 6.545400 19 C 8.212042 10.349581 6.489084 1.157180 9.059040 20 C 5.617450 7.852265 2.467263 5.384278 6.834032 21 C 6.519686 8.768069 3.729683 4.825832 7.691228 22 C 7.235692 9.480756 4.874561 3.504871 8.297524 23 C 7.158513 9.363077 5.087010 2.591484 8.126872 24 C 6.343758 8.507779 4.253807 3.506637 7.315444 25 C 5.520851 7.713429 2.875409 4.828102 6.628039 26 C 4.036646 4.379922 4.430531 11.347595 4.669409 27 C 4.412758 4.486474 5.193968 11.529017 4.795583 28 C 5.497095 5.065814 6.539954 12.845623 5.645952 29 C 6.187011 5.527420 7.208931 13.926432 6.320135 30 C 5.925666 5.437298 6.684401 13.786365 6.224643 31 C 4.917545 4.882549 5.358349 12.561315 5.447609 32 H 2.097935 2.150607 6.340524 9.595719 1.080922 33 H 3.229944 2.145012 6.156721 12.250637 3.146001 34 H 3.225609 5.004221 1.936114 8.158026 4.360070 35 H 5.091037 6.137948 3.317046 10.938854 6.149104 36 H 6.920488 8.950662 3.344906 7.700854 8.217652 37 H 6.888261 9.090924 4.065643 5.629527 8.084741 38 H 8.062899 10.287523 5.831202 3.485584 9.092157 39 H 6.602361 8.652980 4.894027 3.488954 7.453222 40 H 5.116552 7.203835 2.530370 5.641519 6.201756 41 H 4.204305 4.547550 4.946232 10.732409 4.596310 42 H 7.133393 6.252674 8.281699 14.929383 7.144992 43 H 6.718441 6.108082 7.438955 14.691262 6.991578 44 H 3.263191 3.959250 4.078586 10.952977 4.120610 45 H 2.518838 4.181066 2.755396 9.197139 3.744998 46 H 5.634516 6.954932 3.005722 9.655972 6.660073 47 H 6.637032 7.922932 3.472514 10.548025 7.742515 48 H 6.093251 6.951984 4.187393 11.338411 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526769 1.506824 2.481731 17 C 7.235589 4.807745 4.826263 3.916738 4.666110 18 C 6.679408 4.390979 4.277586 3.673322 4.351214 19 C 10.347844 8.952910 8.929079 8.921615 9.276515 20 C 7.381912 5.363304 5.288546 4.937795 5.488805 21 C 8.360720 6.397265 6.525892 6.143977 6.774992 22 C 9.232005 7.472148 7.590716 7.341202 7.891817 23 C 9.231171 7.661791 7.625735 7.539919 7.941503 24 C 8.353602 6.824174 6.600954 6.600314 6.883967 25 C 7.386251 5.631949 5.349000 5.240461 5.573515 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387838 4.717551 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095035 30 C 4.370280 4.385465 3.844169 4.417123 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589621 4.877041 5.918834 34 H 4.372603 2.656766 1.930886 2.491874 3.088195 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159117 5.768799 5.885699 4.952570 5.662798 37 H 8.603311 6.548628 6.813789 6.306287 7.047975 38 H 10.065419 8.330709 8.550137 8.270625 8.869498 39 H 8.601469 7.280859 6.943104 7.076740 7.226825 40 H 6.842837 5.148943 4.636362 4.618219 4.802263 41 H 4.011854 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016721 5.061876 4.689567 5.088411 5.348848 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067408 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764737 10.297673 6.772067 27 C 4.878536 7.245948 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988720 8.556738 12.921621 9.554520 30 C 5.869212 8.216299 7.963635 12.731317 9.095978 31 C 4.530113 6.858607 6.612028 11.486151 7.766587 32 H 6.769401 7.957514 7.055237 8.848947 7.132072 33 H 5.741948 7.651905 7.229655 11.266978 8.081216 34 H 2.453673 4.203965 3.189468 7.101992 3.792257 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821020 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782028 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929756 42 H 7.639266 10.054105 9.632433 13.940128 10.624544 43 H 6.509124 8.770629 8.658553 13.618183 9.865807 44 H 3.392228 5.164226 5.014747 9.866615 6.127693 45 H 2.565420 3.951440 3.545405 8.112940 4.480138 46 H 2.769609 4.794694 4.199919 8.596331 5.102758 47 H 2.685560 4.465643 4.390919 9.442418 5.585122 48 H 3.436812 5.699335 5.407597 10.257419 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076681 9.033580 7.932788 6.724827 27 C 8.709874 9.618348 9.377318 8.163372 7.079396 28 C 10.090008 11.000055 10.736938 9.502255 8.441020 29 C 10.843797 11.852826 11.716166 10.536996 9.395256 30 C 10.318877 11.426599 11.451798 10.367492 9.138370 31 C 8.964747 10.095007 10.179225 9.145862 7.886334 32 H 7.897600 8.335315 8.060488 7.304328 6.809275 33 H 9.087470 10.043662 10.099963 9.205136 8.157506 34 H 5.115473 6.004642 5.847295 4.733861 3.548322 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272979 9.067204 8.694538 7.427784 6.444701 42 H 11.920673 12.919052 12.754173 11.554666 10.434255 43 H 11.041204 12.201033 12.310003 11.272538 10.010950 44 H 7.082601 8.235383 8.546612 7.776904 6.547517 45 H 5.411779 6.506783 6.803252 6.090274 4.907018 46 H 6.456050 7.444775 7.324455 6.170509 4.939503 47 H 6.779976 7.937463 8.092204 7.129671 5.816560 48 H 7.837407 8.941975 8.944482 7.836972 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631281 6.456302 7.219590 7.227885 33 H 3.152502 3.658030 4.063072 4.065658 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308862 8.321404 9.603042 10.028557 9.212131 37 H 8.334638 9.148358 10.513986 11.153659 10.504658 38 H 10.052119 10.639397 12.022771 12.845447 12.372773 39 H 8.157768 8.204713 9.491514 10.619042 10.590737 40 H 5.910533 6.148723 7.488528 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319628 3.649802 4.730403 5.436792 5.220573 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194921 3.929407 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990303 4.953298 0.000000 35 H 2.825545 7.126418 4.792959 3.492464 0.000000 36 H 7.857270 8.765725 8.580906 5.244061 5.209953 37 H 9.128961 8.358062 9.264615 5.643365 6.806758 38 H 11.025921 9.087135 10.880715 7.026860 8.932870 39 H 9.444502 7.352833 9.477953 5.018007 8.082226 40 H 7.134397 6.450972 7.574967 2.764741 5.631655 41 H 3.363251 5.289460 4.212911 3.180145 4.519881 42 H 3.383837 8.000952 4.830058 6.932881 6.050256 43 H 2.132238 8.015205 4.114574 6.555060 4.560110 44 H 2.794212 5.157317 2.689423 3.641584 2.568125 45 H 4.096458 4.594620 3.789563 2.556007 3.026352 46 H 4.243849 7.403126 6.244656 2.663193 3.059891 47 H 4.431886 8.588540 6.842331 3.894753 2.516294 48 H 3.073291 7.889844 5.746786 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822782 10.110552 7.366439 5.468140 42 H 11.089901 12.235975 13.916815 11.595879 9.511470 43 H 9.717336 11.142985 13.115247 11.548800 9.243338 44 H 6.059916 7.092759 9.040060 8.291421 6.109535 45 H 4.859928 5.513383 7.323176 6.660651 4.598754 46 H 5.802609 6.887154 8.469309 6.397199 4.059787 47 H 5.352931 6.961946 8.866384 7.548836 5.158650 48 H 6.692607 8.111357 9.929700 8.104581 5.718510 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770810 0.000000 46 H 3.491022 6.391102 6.054255 4.763601 4.407402 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557144 5.135884 4.550703 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795041558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000093 -0.000000155 2 9 0.000000231 0.000000574 0.000000293 3 9 0.000000194 0.000000712 0.000000180 4 8 0.000000021 0.000000105 0.000000022 5 7 0.000000151 0.000000031 0.000000349 6 7 0.000000217 -0.000000188 0.000000547 7 7 0.000000321 -0.000000131 0.000000684 8 7 -0.000000068 -0.000000145 -0.000000221 9 7 -0.000000538 -0.000001298 -0.000000674 10 6 0.000000242 -0.000000197 0.000000572 11 6 0.000000441 0.000000087 0.000000515 12 6 0.000000108 0.000000027 0.000000266 13 6 0.000000095 0.000000269 0.000000083 14 6 0.000000005 0.000000265 -0.000000030 15 6 -0.000000058 0.000000464 -0.000000238 16 6 -0.000000185 0.000000144 -0.000000195 17 6 -0.000000155 -0.000000153 -0.000000259 18 6 -0.000000190 -0.000000284 -0.000000158 19 6 -0.000000224 -0.000001210 -0.000000348 20 6 -0.000000219 -0.000000477 -0.000000314 21 6 -0.000000220 -0.000000562 -0.000000384 22 6 -0.000000365 -0.000000769 -0.000000369 23 6 -0.000000436 -0.000000862 -0.000000509 24 6 -0.000000362 -0.000000790 -0.000000592 25 6 -0.000000333 -0.000000585 -0.000000385 26 6 0.000000156 0.000000440 0.000000170 27 6 0.000000152 0.000000497 0.000000122 28 6 0.000000169 0.000000661 0.000000245 29 6 0.000000282 0.000000832 0.000000292 30 6 0.000000281 0.000000797 0.000000312 31 6 0.000000197 0.000000622 0.000000325 32 1 0.000000238 -0.000000396 0.000000590 33 1 0.000000378 0.000000238 0.000000631 34 1 -0.000000035 -0.000000026 -0.000000076 35 1 0.000000055 0.000000408 0.000000010 36 1 -0.000000173 -0.000000286 -0.000000292 37 1 -0.000000210 -0.000000625 -0.000000287 38 1 -0.000000317 -0.000001007 -0.000000398 39 1 -0.000000349 -0.000000778 -0.000000493 40 1 -0.000000254 -0.000000388 -0.000000383 41 1 0.000000070 0.000000359 0.000000058 42 1 0.000000309 0.000000989 0.000000365 43 1 0.000000327 0.000000937 0.000000420 44 1 0.000000226 0.000000205 0.000000355 45 1 0.000000113 -0.000000050 0.000000250 46 1 -0.000000130 0.000000357 -0.000000328 47 1 -0.000000129 0.000000487 -0.000000363 48 1 -0.000000027 0.000000608 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001298 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000113 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= -2.91D-11 DEPred=-7.73D-12 R= 3.76D+00 Trust test= 3.76D+00 RLast= 5.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00075 0.00250 0.00341 0.00525 0.00744 Eigenvalues --- 0.00904 0.01047 0.01294 0.01429 0.01642 Eigenvalues --- 0.01826 0.01881 0.01933 0.02119 0.02128 Eigenvalues --- 0.02175 0.02193 0.02214 0.02221 0.02222 Eigenvalues --- 0.02229 0.02239 0.02245 0.02263 0.02268 Eigenvalues --- 0.02292 0.02296 0.02321 0.02366 0.02459 Eigenvalues --- 0.02501 0.02519 0.02722 0.03132 0.03861 Eigenvalues --- 0.04617 0.04804 0.05115 0.05198 0.05530 Eigenvalues --- 0.05601 0.06045 0.06467 0.06708 0.06960 Eigenvalues --- 0.07517 0.08406 0.08723 0.09364 0.12235 Eigenvalues --- 0.13655 0.15591 0.15817 0.15932 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16032 0.16039 0.16254 0.17029 0.17530 Eigenvalues --- 0.18873 0.19338 0.21037 0.21993 0.22098 Eigenvalues --- 0.22952 0.23128 0.23432 0.23738 0.23819 Eigenvalues --- 0.24181 0.24683 0.24865 0.24953 0.25019 Eigenvalues --- 0.25272 0.25729 0.26186 0.26304 0.26685 Eigenvalues --- 0.28654 0.29341 0.29945 0.30340 0.32661 Eigenvalues --- 0.33257 0.33930 0.34275 0.34628 0.34659 Eigenvalues --- 0.34934 0.35003 0.35161 0.35494 0.35530 Eigenvalues --- 0.35549 0.35577 0.35604 0.35610 0.35863 Eigenvalues --- 0.36031 0.36114 0.36413 0.36699 0.38552 Eigenvalues --- 0.39458 0.40186 0.41325 0.42622 0.42859 Eigenvalues --- 0.43285 0.43706 0.45142 0.46103 0.46473 Eigenvalues --- 0.47083 0.47265 0.47848 0.48029 0.48519 Eigenvalues --- 0.49142 0.49717 0.50197 0.51609 0.52463 Eigenvalues --- 0.52946 0.53847 0.55796 0.56446 0.60428 Eigenvalues --- 0.64580 0.66114 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.86641632D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55296 0.44704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.867832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927249 6.670273 2 9 0 -1.999783 10.813991 2.821643 3 9 0 2.357984 9.390864 -0.063535 4 8 0 1.085908 8.421957 4.459200 5 7 0 1.126923 11.192009 5.092791 6 7 0 2.131398 10.913698 5.954355 7 7 0 2.718922 12.602290 4.577005 8 7 0 -0.490007 7.382043 6.489537 9 7 0 3.765252 4.253765 11.995093 10 6 0 3.058269 11.782561 5.605701 11 6 0 1.499074 12.197933 4.282329 12 6 0 -0.103092 10.428075 5.111493 13 6 0 -0.055685 9.191854 4.174608 14 6 0 -1.349058 8.335761 4.370751 15 6 0 -1.361827 7.112874 3.442862 16 6 0 -1.474885 7.878247 5.800914 17 6 0 -2.192351 7.232021 8.032916 18 6 0 -0.872892 7.015628 7.765424 19 6 0 2.983656 4.723234 11.282512 20 6 0 0.122261 6.433588 8.683380 21 6 0 -0.113971 6.374918 10.060928 22 6 0 0.817838 5.813041 10.915497 23 6 0 2.013640 5.304240 10.400055 24 6 0 2.264831 5.365347 9.026991 25 6 0 1.323994 5.926394 8.180235 26 6 0 0.064273 9.651573 2.725017 27 6 0 1.173750 9.302382 1.959471 28 6 0 1.274969 9.743785 0.651899 29 6 0 0.308091 10.531837 0.054438 30 6 0 -0.803975 10.887745 0.806871 31 6 0 -0.902307 10.445330 2.112530 32 1 0 4.010767 11.832243 6.114299 33 1 0 0.857163 12.599576 3.511676 34 1 0 0.928653 7.988722 5.319977 35 1 0 -2.207875 8.968120 4.136649 36 1 0 -2.742477 7.007093 8.933752 37 1 0 -1.027090 6.786613 10.475319 38 1 0 0.628450 5.773499 11.981764 39 1 0 3.192773 4.971451 8.629087 40 1 0 1.513689 5.968975 7.115006 41 1 0 1.952159 8.688732 2.391540 42 1 0 0.426745 10.856153 -0.972142 43 1 0 -1.595482 11.502508 0.395462 44 1 0 -0.928326 11.083148 4.832845 45 1 0 -0.246559 10.104546 6.141775 46 1 0 -0.475981 6.499789 3.616244 47 1 0 -2.249473 6.504256 3.627349 48 1 0 -1.371551 7.421352 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475608 3.882950 5.598869 2.841885 0.000000 6 N 5.959733 5.185603 6.211712 3.088254 1.352301 7 N 7.659737 5.342798 5.654922 4.489522 2.188467 8 N 2.551626 5.245106 7.422207 2.772579 4.368203 9 N 9.343159 12.665874 13.182590 9.019001 10.136162 10 C 7.239537 5.854314 6.192807 4.061815 2.083728 11 C 6.630883 4.036198 5.244416 3.802629 1.344332 12 C 4.115624 2.998297 5.823540 2.421511 1.448062 13 C 4.044336 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994127 5.875227 2.438096 3.848374 15 C 3.699379 3.806727 5.596522 2.956019 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326528 9.535128 4.993433 5.945033 18 C 2.540488 6.335489 8.796187 4.092160 5.346437 19 C 8.188875 11.555011 12.284584 7.989968 9.143585 20 C 3.985441 7.619118 9.500129 4.767171 6.045184 21 C 4.700883 8.698787 10.849481 6.083537 7.030403 22 C 6.073393 9.922648 11.649549 6.968649 7.933015 23 C 6.759393 10.193000 11.238584 6.773079 7.976161 24 C 6.291683 9.294138 9.942390 5.621160 7.121991 25 C 4.977408 7.978132 9.001745 4.486715 6.107196 26 C 5.270909 2.370839 3.620097 2.358619 3.018033 27 C 6.426841 3.619339 2.345802 2.651700 3.659314 28 C 7.588978 4.071502 1.345110 4.034664 4.673413 29 C 7.831945 3.614321 2.348999 4.945556 5.146972 30 C 6.918262 2.344078 3.605030 4.794922 4.710633 31 C 5.604870 1.357647 4.059144 3.681562 3.682019 32 H 8.023404 6.928573 6.845265 4.787923 3.125689 33 H 6.819211 3.438983 5.032934 4.289829 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217449 35 H 2.844803 2.275914 6.218305 3.354302 4.120774 36 H 2.454510 7.238918 10.613587 6.056400 6.873045 37 H 4.424730 8.703141 11.371380 6.582765 7.281407 38 H 6.770796 10.780630 12.695111 7.988277 8.778763 39 H 7.115422 9.737777 9.787224 5.807996 7.447715 40 H 4.918458 7.365570 7.997100 3.640525 5.614181 41 H 6.570814 4.507722 2.585552 2.257604 3.774145 42 H 8.863670 4.503623 2.588884 5.988262 6.114447 43 H 7.352684 2.554187 4.505509 5.761390 5.438088 44 H 4.186813 2.294645 6.134997 3.358376 2.074482 45 H 3.531369 3.821044 6.767485 2.727203 2.041910 46 H 4.197089 4.643888 5.470872 2.616256 5.173627 47 H 3.436910 4.391506 6.571437 3.936282 5.960084 48 H 4.593317 3.476449 4.882477 3.361009 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430662 6.419189 0.000000 9 N 9.138637 11.216983 7.629187 0.000000 10 C 1.317411 1.358429 5.721537 9.899844 0.000000 11 C 2.201082 1.318472 5.658710 11.301862 2.086848 12 C 2.437045 3.602312 3.365563 10.023479 3.474633 13 C 3.303874 4.414912 2.970344 10.007210 4.296103 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740774 6.933433 3.180369 10.373143 6.783886 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047311 8.056284 2.302716 7.749960 7.359878 18 C 5.244109 7.367357 1.381575 6.857869 6.545387 19 C 8.212031 10.349562 6.489084 1.157180 9.059020 20 C 5.617437 7.852252 2.467263 5.384278 6.834015 21 C 6.519674 8.768059 3.729683 4.825832 7.691213 22 C 7.235680 9.480744 4.874561 3.504871 8.297507 23 C 7.158501 9.363059 5.087010 2.591484 8.126852 24 C 6.343745 8.507757 4.253806 3.506637 7.315423 25 C 5.520837 7.713409 2.875408 4.828102 6.628018 26 C 4.036656 4.379926 4.430531 11.347594 4.669418 27 C 4.412769 4.486473 5.193966 11.529012 4.795592 28 C 5.497109 5.065818 6.539952 12.845616 5.645965 29 C 6.187026 5.527432 7.208929 13.926428 6.320152 30 C 5.925680 5.437314 6.684401 13.786364 6.224661 31 C 4.917556 4.882562 5.358349 12.561315 5.447623 32 H 2.097935 2.150607 6.340508 9.595693 1.080922 33 H 3.229944 2.145013 6.156718 12.250629 3.146001 34 H 3.225603 5.004207 1.936111 8.158024 4.360060 35 H 5.091034 6.137951 3.317046 10.938854 6.149103 36 H 6.920478 8.950662 3.344906 7.700854 8.217643 37 H 6.888250 9.090919 4.065643 5.629527 8.084728 38 H 8.062888 10.287513 5.831202 3.485584 9.092141 39 H 6.602349 8.652954 4.894026 3.488954 7.453199 40 H 5.116538 7.203812 2.530369 5.641518 6.201735 41 H 4.204313 4.547540 4.946229 10.732402 4.596313 42 H 7.133408 6.252688 8.281698 14.929378 7.145010 43 H 6.718454 6.108102 7.438955 14.691262 6.991597 44 H 3.263191 3.959251 4.078594 10.952988 4.120610 45 H 2.518836 4.181066 2.755399 9.197151 3.744997 46 H 5.634517 6.954925 3.005725 9.655971 6.660071 47 H 6.637030 7.922930 3.472514 10.548022 7.742513 48 H 6.093256 6.951986 4.187394 11.338411 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481730 17 C 7.235593 4.807752 4.826264 3.916739 4.666108 18 C 6.679406 4.390983 4.277587 3.673322 4.351213 19 C 10.347834 8.952915 8.929079 8.921615 9.276514 20 C 7.381906 5.363309 5.288546 4.937795 5.488804 21 C 8.360718 6.397273 6.525893 6.143978 6.774992 22 C 9.232000 7.472155 7.590718 7.341203 7.891817 23 C 9.231162 7.661796 7.625735 7.539919 7.941503 24 C 8.353588 6.824177 6.600952 6.600313 6.883966 25 C 7.386238 5.631951 5.348998 5.240461 5.573515 26 C 3.311770 2.515201 1.525466 2.537184 2.999010 27 C 3.726355 3.582284 2.535855 3.621214 3.663816 28 C 4.387834 4.717551 3.805883 4.764231 4.654445 29 C 4.697806 5.074806 4.347838 5.118540 5.095033 30 C 4.370291 4.385466 3.844169 4.417123 4.637812 31 C 3.680526 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222077 6.632727 7.633727 33 H 1.080404 2.863027 3.589616 4.877042 5.918831 34 H 4.372591 2.656767 1.930886 2.491874 3.088199 35 H 4.918779 2.740786 2.164121 1.091901 2.153851 36 H 8.159124 5.768806 5.885701 4.952570 5.662795 37 H 8.603314 6.548636 6.813792 6.306289 7.047974 38 H 10.065418 8.330717 8.550139 8.270626 8.869497 39 H 8.601451 7.280860 6.943101 7.076739 7.226825 40 H 6.842820 5.148943 4.636359 4.618218 4.802264 41 H 4.011840 3.827207 2.732014 3.865216 3.817213 42 H 5.528086 6.121650 5.430623 6.168659 6.058332 43 H 5.016735 5.061876 4.689568 5.088411 5.348844 44 H 2.727285 1.089852 2.184439 2.817566 4.228836 45 H 3.299552 1.089373 2.176967 2.735074 4.180676 46 H 6.067401 4.219745 2.781300 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297672 6.772066 27 C 4.878536 7.245948 6.567122 10.543408 7.385564 28 C 6.128154 8.532917 7.915705 11.880045 8.763037 29 C 6.575905 8.988722 8.556738 12.921617 9.554519 30 C 5.869213 8.216303 7.963636 12.731316 9.095978 31 C 4.530115 6.858611 6.612030 11.486151 7.766588 32 H 6.769392 7.957499 7.055219 8.848920 7.132049 33 H 5.741952 7.651915 7.229657 11.266971 8.081214 34 H 2.453671 4.203963 3.189466 7.101990 3.792254 35 H 2.120112 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742545 2.723922 4.582049 2.157934 38 H 6.859803 5.067307 4.644829 2.671892 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401299 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901565 7.150111 6.297525 9.789716 6.929751 42 H 7.639267 10.054107 9.632432 13.940123 10.624542 43 H 6.509126 8.770634 8.658555 13.618184 9.865809 44 H 3.392237 5.164242 5.014759 9.866627 6.127705 45 H 2.565419 3.951445 3.545412 8.112952 4.480147 46 H 2.769609 4.794693 4.199920 8.596330 5.102758 47 H 2.685558 4.465639 4.390916 9.442415 5.585120 48 H 3.436812 5.699333 5.407597 10.257419 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076681 9.033579 7.932784 6.724824 27 C 8.709872 9.618345 9.377314 8.163366 7.079390 28 C 10.090006 11.000052 10.736933 9.502248 8.441013 29 C 10.843798 11.852826 11.716163 10.536990 9.395251 30 C 10.318880 11.426601 11.451797 10.367489 9.138367 31 C 8.964751 10.095010 10.179225 9.145861 7.886332 32 H 7.897577 8.335291 8.060461 7.304300 6.809250 33 H 9.087473 10.043663 10.099957 9.205124 8.157495 34 H 5.115471 6.004640 5.847293 4.733859 3.548318 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272976 9.067200 8.694531 7.427776 6.444694 42 H 11.920674 12.919051 12.754169 11.554660 10.434250 43 H 11.041208 12.201036 12.310003 11.272536 10.010948 44 H 7.082616 8.235397 8.546623 7.776912 6.547524 45 H 5.411789 6.506794 6.803263 6.090284 4.907026 46 H 6.456050 7.444775 7.324455 6.170510 4.939504 47 H 6.779973 7.937460 8.092201 7.129670 5.816559 48 H 7.837407 8.941975 8.944483 7.836973 6.554098 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640689 5.631293 6.456320 7.219611 7.227905 33 H 3.152496 3.658013 4.063057 4.065652 3.606344 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987518 5.043783 4.091860 36 H 7.308864 8.321405 9.603042 10.028559 9.212135 37 H 8.334641 9.148358 10.513986 11.153662 10.504663 38 H 10.052120 10.639395 12.022770 12.845448 12.372776 39 H 8.157763 8.204705 9.491505 10.619034 10.590731 40 H 5.910528 6.148715 7.488519 8.492632 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980720 4.912098 4.966472 4.032631 45 H 3.460641 4.489144 5.708234 6.127470 5.420822 46 H 3.319624 3.649799 4.730398 5.436786 5.220566 47 H 4.009143 4.725440 5.636447 5.960557 5.409208 48 H 2.672754 3.194925 3.929409 4.240289 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486600 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990293 4.953286 0.000000 35 H 2.825547 7.126416 4.792967 3.492463 0.000000 36 H 7.857275 8.765710 8.580919 5.244059 5.209954 37 H 9.128966 8.358042 9.264625 5.643363 6.806759 38 H 11.025925 9.087111 10.880719 7.026859 8.932871 39 H 9.444498 7.352804 9.477935 5.018004 8.082225 40 H 7.134393 6.450947 7.574951 2.764737 5.631653 41 H 3.363251 5.289467 4.212888 3.180145 4.519883 42 H 3.383837 8.000976 4.830053 6.932881 6.050259 43 H 2.132238 8.015227 4.114586 6.555060 4.560112 44 H 2.794209 5.157316 2.689427 3.641586 2.568127 45 H 4.096457 4.594618 3.789565 2.556011 3.026344 46 H 4.243843 7.403124 6.244646 2.663198 3.059891 47 H 4.431885 8.588537 6.842331 3.894755 2.516295 48 H 3.073287 7.889851 5.746783 3.763172 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822780 10.110548 7.366429 5.468131 42 H 11.089903 12.235978 13.916815 11.595871 9.511462 43 H 9.717342 11.142991 13.115251 11.548795 9.243333 44 H 6.059934 7.092777 9.040076 8.291426 6.109539 45 H 4.859933 5.513394 7.323188 6.660660 4.598761 46 H 5.802607 6.887154 8.469309 6.397199 4.059789 47 H 5.352925 6.961942 8.866380 7.548835 5.158650 48 H 6.692604 8.111356 9.929699 8.104582 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471062 5.965368 4.506809 0.000000 45 H 4.571997 7.185128 6.065806 1.770810 0.000000 46 H 3.491022 6.391096 6.054248 4.763603 4.407404 47 H 4.894167 6.874334 5.987931 4.915781 4.826602 48 H 3.557151 5.135882 4.550696 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795096672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000001 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2957 2780. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000110 0.000000131 -0.000000140 2 9 0.000000272 0.000000581 0.000000317 3 9 0.000000177 0.000000686 0.000000163 4 8 -0.000000034 0.000000130 0.000000031 5 7 0.000000319 0.000000053 0.000000412 6 7 0.000000137 -0.000000246 0.000000375 7 7 0.000000326 0.000000050 0.000000611 8 7 -0.000000168 -0.000000134 -0.000000140 9 7 -0.000000474 -0.000001270 -0.000000599 10 6 0.000000168 -0.000000378 0.000000580 11 6 0.000000330 0.000000060 0.000000666 12 6 0.000000196 0.000000021 0.000000296 13 6 0.000000132 0.000000263 0.000000020 14 6 -0.000000019 0.000000242 -0.000000057 15 6 -0.000000005 0.000000496 -0.000000226 16 6 0.000000005 0.000000075 -0.000000083 17 6 -0.000000189 -0.000000210 -0.000000272 18 6 -0.000000086 -0.000000211 -0.000000417 19 6 -0.000000431 -0.000001133 -0.000000539 20 6 -0.000000232 -0.000000494 -0.000000245 21 6 -0.000000262 -0.000000669 -0.000000407 22 6 -0.000000233 -0.000000926 -0.000000438 23 6 -0.000000388 -0.000000884 -0.000000454 24 6 -0.000000328 -0.000000723 -0.000000393 25 6 -0.000000280 -0.000000507 -0.000000399 26 6 0.000000049 0.000000476 0.000000196 27 6 0.000000166 0.000000471 0.000000103 28 6 0.000000210 0.000000662 0.000000236 29 6 0.000000228 0.000000863 0.000000303 30 6 0.000000306 0.000000813 0.000000348 31 6 0.000000224 0.000000638 0.000000303 32 1 0.000000278 -0.000000387 0.000000572 33 1 0.000000350 0.000000263 0.000000649 34 1 -0.000000025 -0.000000084 -0.000000055 35 1 0.000000041 0.000000413 0.000000001 36 1 -0.000000182 -0.000000282 -0.000000289 37 1 -0.000000241 -0.000000656 -0.000000303 38 1 -0.000000339 -0.000001030 -0.000000425 39 1 -0.000000363 -0.000000718 -0.000000484 40 1 -0.000000261 -0.000000337 -0.000000372 41 1 0.000000073 0.000000331 0.000000041 42 1 0.000000312 0.000000987 0.000000364 43 1 0.000000349 0.000000938 0.000000425 44 1 0.000000187 0.000000211 0.000000368 45 1 0.000000143 -0.000000028 0.000000253 46 1 -0.000000149 0.000000348 -0.000000335 47 1 -0.000000152 0.000000479 -0.000000365 48 1 -0.000000029 0.000000625 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 86 DE= 2.50D-11 DEPred=-1.87D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00269 0.00299 0.00401 0.00688 Eigenvalues --- 0.00811 0.00997 0.01245 0.01576 0.01636 Eigenvalues --- 0.01820 0.01901 0.01992 0.02069 0.02126 Eigenvalues --- 0.02170 0.02189 0.02196 0.02216 0.02223 Eigenvalues --- 0.02233 0.02237 0.02250 0.02263 0.02267 Eigenvalues --- 0.02287 0.02297 0.02333 0.02363 0.02449 Eigenvalues --- 0.02493 0.02518 0.02724 0.03295 0.03704 Eigenvalues --- 0.04671 0.04743 0.05013 0.05193 0.05508 Eigenvalues --- 0.05602 0.06051 0.06637 0.06891 0.07401 Eigenvalues --- 0.07571 0.08412 0.08664 0.09181 0.12300 Eigenvalues --- 0.12987 0.15647 0.15824 0.15914 0.15963 Eigenvalues --- 0.15985 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16020 0.16041 0.16165 0.17324 0.17712 Eigenvalues --- 0.19020 0.19379 0.21012 0.21998 0.22159 Eigenvalues --- 0.22698 0.23149 0.23288 0.23462 0.23567 Eigenvalues --- 0.24000 0.24520 0.24788 0.24908 0.24999 Eigenvalues --- 0.25076 0.25409 0.25876 0.26317 0.26430 Eigenvalues --- 0.28350 0.29337 0.30061 0.30363 0.32688 Eigenvalues --- 0.33654 0.33955 0.34144 0.34384 0.34645 Eigenvalues --- 0.34816 0.34971 0.35055 0.35373 0.35502 Eigenvalues --- 0.35531 0.35575 0.35601 0.35607 0.35857 Eigenvalues --- 0.36000 0.36124 0.36363 0.36407 0.38303 Eigenvalues --- 0.39172 0.40433 0.40831 0.41903 0.42833 Eigenvalues --- 0.43352 0.43557 0.44939 0.46004 0.46121 Eigenvalues --- 0.47063 0.47258 0.47795 0.47922 0.48485 Eigenvalues --- 0.48974 0.49192 0.50175 0.51377 0.52410 Eigenvalues --- 0.52981 0.53846 0.55090 0.57054 0.60224 Eigenvalues --- 0.64906 0.67667 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.72447862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96557 0.03443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 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-3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.637436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927261 6.670275 2 9 0 -1.999778 10.813992 2.821650 3 9 0 2.357984 9.390869 -0.063536 4 8 0 1.085912 8.421952 4.459199 5 7 0 1.126921 11.192010 5.092788 6 7 0 2.131407 10.913699 5.954338 7 7 0 2.718902 12.602310 4.576998 8 7 0 -0.490007 7.382034 6.489534 9 7 0 3.765245 4.253760 11.995098 10 6 0 3.058267 11.782573 5.605682 11 6 0 1.499054 12.197945 4.282332 12 6 0 -0.103089 10.428068 5.111497 13 6 0 -0.055681 9.191849 4.174608 14 6 0 -1.349054 8.335755 4.370748 15 6 0 -1.361818 7.112867 3.442861 16 6 0 -1.474882 7.878243 5.800912 17 6 0 -2.192348 7.232032 8.032918 18 6 0 -0.872892 7.015628 7.765424 19 6 0 2.983650 4.723228 11.282516 20 6 0 0.122259 6.433585 8.683381 21 6 0 -0.113969 6.374926 10.060929 22 6 0 0.817839 5.813048 10.915499 23 6 0 2.013635 5.304235 10.400058 24 6 0 2.264821 5.365330 9.026993 25 6 0 1.323987 5.926378 8.180235 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173753 9.302382 1.959470 28 6 0 1.274970 9.743789 0.651900 29 6 0 0.308093 10.531844 0.054442 30 6 0 -0.803972 10.887750 0.806877 31 6 0 -0.902303 10.445332 2.112534 32 1 0 4.010770 11.832257 6.114270 33 1 0 0.857132 12.599590 3.511689 34 1 0 0.928656 7.988711 5.319973 35 1 0 -2.207871 8.968112 4.136643 36 1 0 -2.742473 7.007113 8.933756 37 1 0 -1.027083 6.786632 10.475320 38 1 0 0.628454 5.773515 11.981768 39 1 0 3.192759 4.971424 8.629088 40 1 0 1.513678 5.968951 7.115006 41 1 0 1.952161 8.688730 2.391537 42 1 0 0.426747 10.856162 -0.972137 43 1 0 -1.595479 11.502515 0.395470 44 1 0 -0.928330 11.083136 4.832856 45 1 0 -0.246547 10.104535 6.141779 46 1 0 -0.475973 6.499782 3.616248 47 1 0 -2.249466 6.504250 3.627344 48 1 0 -1.371536 7.421345 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475597 3.882939 5.598866 2.841890 0.000000 6 N 5.959732 5.185592 6.211695 3.088253 1.352301 7 N 7.659725 5.342778 5.654924 4.489535 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368212 9 N 9.343159 12.665871 13.182599 9.019004 10.136171 10 C 7.239534 5.854298 6.192793 4.061820 2.083728 11 C 6.630865 4.036180 5.244426 3.802643 1.344331 12 C 4.115610 2.998294 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699388 3.806734 5.596521 2.956015 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326519 9.535128 4.993432 5.945027 18 C 2.540488 6.335483 8.796189 4.092162 5.346439 19 C 8.188875 11.555008 12.284593 7.989970 9.143595 20 C 3.985441 7.619114 9.500134 4.767173 6.045190 21 C 4.700883 8.698779 10.849482 6.083536 7.030401 22 C 6.073392 9.922641 11.649552 6.968648 7.933015 23 C 6.759393 10.192997 11.238592 6.773082 7.976170 24 C 6.291683 9.294139 9.942402 5.621166 7.122007 25 C 4.977408 7.978134 9.001756 4.486722 6.107213 26 C 5.270904 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673408 29 C 7.831940 3.614321 2.348999 4.945557 5.146963 30 C 6.918255 2.344078 3.605030 4.794922 4.710621 31 C 5.604862 1.357647 4.059144 3.681562 3.682008 32 H 8.023406 6.928557 6.845244 4.787927 3.125689 33 H 6.819186 3.438961 5.032960 4.289846 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275914 6.218301 3.354301 4.120773 36 H 2.454510 7.238907 10.613587 6.056399 6.873035 37 H 4.424729 8.703128 11.371377 6.582761 7.281398 38 H 6.770795 10.780620 12.695112 7.988274 8.778759 39 H 7.115422 9.737781 9.787239 5.808005 7.447738 40 H 4.918458 7.365575 7.997114 3.640536 5.614205 41 H 6.570813 4.507722 2.585551 2.257606 3.774148 42 H 8.863665 4.503623 2.588884 5.988263 6.114438 43 H 7.352676 2.554187 4.505509 5.761391 5.438076 44 H 4.186787 2.294644 6.135004 3.358376 2.074481 45 H 3.531361 3.821048 6.767484 2.727198 2.041910 46 H 4.197095 4.643897 5.470878 2.616255 5.173630 47 H 3.436924 4.391511 6.571435 3.936281 5.960085 48 H 4.593325 3.476460 4.882471 3.361002 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430677 6.419203 0.000000 9 N 9.138654 11.217010 7.629187 0.000000 10 C 1.317411 1.358429 5.721554 9.899872 0.000000 11 C 2.201082 1.318472 5.658720 11.301879 2.086848 12 C 2.437045 3.602312 3.365563 10.023475 3.474633 13 C 3.303870 4.414915 2.970346 10.007211 4.296103 14 C 4.611633 5.898669 2.477256 10.047360 5.729755 15 C 5.740772 6.933436 3.180365 10.373139 6.783886 16 C 4.716233 6.434485 1.300155 8.886155 5.985929 17 C 6.047315 8.056280 2.302716 7.749960 7.359881 18 C 5.244121 7.367365 1.381575 6.857869 6.545400 19 C 8.212048 10.349589 6.489084 1.157180 9.059048 20 C 5.617452 7.852267 2.467263 5.384278 6.834036 21 C 6.519683 8.768065 3.729683 4.825832 7.691225 22 C 7.235691 9.480755 4.874561 3.504871 8.297524 23 C 7.158518 9.363083 5.087010 2.591484 8.126879 24 C 6.343769 8.507792 4.253806 3.506637 7.315458 25 C 5.520862 7.713441 2.875409 4.828102 6.628051 26 C 4.036644 4.379922 4.430532 11.347595 4.669408 27 C 4.412755 4.486475 5.193969 11.529017 4.795582 28 C 5.497092 5.065814 6.539954 12.845622 5.645950 29 C 6.187008 5.527418 7.208931 13.926432 6.320131 30 C 5.925663 5.437294 6.684401 13.786365 6.224639 31 C 4.917542 4.882546 5.358350 12.561315 5.447606 32 H 2.097936 2.150607 6.340528 9.595730 1.080922 33 H 3.229944 2.145013 6.156723 12.250642 3.146001 34 H 3.225613 5.004226 1.936114 8.158026 4.360075 35 H 5.091037 6.137948 3.317047 10.938855 6.149104 36 H 6.920481 8.950653 3.344905 7.700855 8.217644 37 H 6.888253 9.090915 4.065642 5.629527 8.084732 38 H 8.062895 10.287518 5.831202 3.485584 9.092152 39 H 6.602377 8.652999 4.894027 3.488954 7.453242 40 H 5.116568 7.203853 2.530370 5.641519 6.201775 41 H 4.204303 4.547553 4.946233 10.732409 4.596310 42 H 7.133389 6.252672 8.281699 14.929383 7.144988 43 H 6.718437 6.108077 7.438955 14.691262 6.991573 44 H 3.263192 3.959249 4.078587 10.952978 4.120610 45 H 2.518838 4.181065 2.755398 9.197140 3.744997 46 H 5.634515 6.954935 3.005718 9.655965 6.660074 47 H 6.637032 7.922932 3.472512 10.548022 7.742516 48 H 6.093248 6.951984 4.187390 11.338406 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919094 2.561955 1.535120 0.000000 16 C 5.459873 2.976359 2.526768 1.506824 2.481731 17 C 7.235582 4.807739 4.826260 3.916738 4.666112 18 C 6.679407 4.390976 4.277585 3.673321 4.351213 19 C 10.347850 8.952911 8.929080 8.921614 9.276511 20 C 7.381914 5.363304 5.288546 4.937794 5.488802 21 C 8.360717 6.397261 6.525889 6.143976 6.774991 22 C 9.232003 7.472145 7.590715 7.341201 7.891815 23 C 9.231176 7.661792 7.625735 7.539918 7.941500 24 C 8.353612 6.824179 6.600956 6.600313 6.883961 25 C 7.386261 5.631954 5.349003 5.240461 5.573510 26 C 3.311771 2.515201 1.525465 2.537184 2.999012 27 C 3.726364 3.582285 2.535855 3.621213 3.663816 28 C 4.387839 4.717551 3.805882 4.764231 4.654446 29 C 4.697801 5.074805 4.347837 5.118540 5.095037 30 C 4.370278 4.385465 3.844169 4.417123 4.637818 31 C 3.680515 3.103678 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222075 6.632730 7.633726 33 H 1.080404 2.863026 3.589622 4.877041 5.918835 34 H 4.372608 2.656768 1.930886 2.491873 3.088191 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159108 5.768791 5.885696 4.952570 5.662801 37 H 8.603301 6.548620 6.813785 6.306286 7.047975 38 H 10.065414 8.330704 8.550134 8.270624 8.869496 39 H 8.601484 7.280867 6.943108 7.076740 7.226818 40 H 6.842852 5.148951 4.636367 4.618219 4.802256 41 H 4.011858 3.827209 2.732014 3.865215 3.817209 42 H 5.528080 6.121650 5.430623 6.168659 6.058336 43 H 5.016717 5.061875 4.689567 5.088412 5.348851 44 H 2.727282 1.089853 2.184439 2.817562 4.228834 45 H 3.299550 1.089373 2.176968 2.735079 4.180678 46 H 6.067410 4.219744 2.781302 2.168488 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486927 3.718360 1.398056 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878536 7.245947 6.567123 10.543413 7.385567 28 C 6.128154 8.532915 7.915706 11.880051 8.763040 29 C 6.575905 8.988718 8.556738 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731317 9.095978 31 C 4.530113 6.858605 6.612027 11.486151 7.766587 32 H 6.769402 7.957509 7.055238 8.848957 7.132076 33 H 5.741947 7.651897 7.229653 11.266983 8.081216 34 H 2.453671 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821020 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591382 2.147494 41 H 4.901566 7.150112 6.297528 9.789723 6.929756 42 H 7.639266 10.054104 9.632432 13.940128 10.624544 43 H 6.509124 8.770627 8.658552 13.618184 9.865807 44 H 3.392225 5.164218 5.014744 9.866617 6.127692 45 H 2.565419 3.951433 3.545403 8.112941 4.480138 46 H 2.769609 4.794696 4.199917 8.596325 5.102754 47 H 2.685561 4.465649 4.390919 9.442415 5.585122 48 H 3.436812 5.699338 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036402 9.076679 9.033580 7.932790 6.724829 27 C 8.709871 9.618346 9.377318 8.163374 7.079398 28 C 10.090006 11.000052 10.736938 9.502257 8.441022 29 C 10.843795 11.852824 11.716166 10.536998 9.395258 30 C 10.318875 11.426597 11.451798 10.367494 9.138372 31 C 8.964745 10.095005 10.179225 9.145864 7.886336 32 H 7.897598 8.335316 8.060496 7.304344 6.809289 33 H 9.087465 10.043660 10.099967 9.205145 8.157514 34 H 5.115470 6.004640 5.847295 4.733864 3.548324 35 H 6.797515 8.066117 8.394967 7.543245 6.170640 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272977 9.067202 8.694538 7.427787 6.444704 42 H 11.920671 12.919050 12.754173 11.554668 10.434257 43 H 11.041202 12.201031 12.310003 11.272540 10.010952 44 H 7.082597 8.235380 8.546613 7.776909 6.547521 45 H 5.411774 6.506780 6.803253 6.090279 4.907023 46 H 6.456048 7.444771 7.324449 6.170502 4.939496 47 H 6.779977 7.937464 8.092201 7.129666 5.816555 48 H 7.837406 8.941973 8.944478 7.836967 6.554092 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640676 5.631279 6.456298 7.219586 7.227881 33 H 3.152504 3.658034 4.063076 4.065659 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043779 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212128 37 H 8.334634 9.148354 10.513982 11.153655 10.504654 38 H 10.052116 10.639394 12.022768 12.845444 12.372770 39 H 8.157771 8.204717 9.491518 10.619046 10.590740 40 H 5.910537 6.148728 7.488532 8.492643 8.328180 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319630 3.649805 4.730406 5.436796 5.220577 47 H 4.009144 4.725438 5.636446 5.960558 5.409211 48 H 2.672754 3.194919 3.929407 4.240292 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486581 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990309 4.953303 0.000000 35 H 2.825545 7.126418 4.792958 3.492463 0.000000 36 H 7.857267 8.765718 8.580896 5.244059 5.209953 37 H 9.128957 8.358054 9.264606 5.643361 6.806757 38 H 11.025918 9.087131 10.880709 7.026858 8.932870 39 H 9.444505 7.352855 9.477966 5.018011 8.082227 40 H 7.134401 6.450992 7.574980 2.764747 5.631655 41 H 3.363252 5.289459 4.212916 3.180145 4.519880 42 H 3.383837 8.000947 4.830059 6.932881 6.050255 43 H 2.132238 8.015200 4.114571 6.555060 4.560110 44 H 2.794212 5.157316 2.689421 3.641585 2.568125 45 H 4.096458 4.594619 3.789562 2.556008 3.026355 46 H 4.243852 7.403126 6.244659 2.663188 3.059891 47 H 4.431888 8.588540 6.842332 3.894750 2.516294 48 H 3.073294 7.889842 5.746787 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822779 10.110549 7.366443 5.468145 42 H 11.089899 12.235971 13.916812 11.595883 9.511474 43 H 9.717334 11.142981 13.115244 11.548803 9.243341 44 H 6.059907 7.092751 9.040055 8.291428 6.109542 45 H 4.859919 5.513375 7.323171 6.660658 4.598763 46 H 5.802612 6.887153 8.469306 6.397190 4.059778 47 H 5.352938 6.961950 8.866386 7.548829 5.158641 48 H 6.692610 8.111356 9.929698 8.104574 5.718503 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770810 0.000000 46 H 3.491023 6.391106 6.054259 4.763601 4.407402 47 H 4.894163 6.874335 5.987935 4.915777 4.826606 48 H 3.557141 5.135885 4.550706 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796543675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000037 0.000000016 -0.000000169 2 9 0.000000190 0.000000632 0.000000325 3 9 0.000000161 0.000000694 0.000000180 4 8 0.000000042 0.000000007 0.000000052 5 7 0.000000107 -0.000000118 0.000000493 6 7 0.000000112 -0.000000082 0.000000462 7 7 0.000000487 -0.000000136 0.000000749 8 7 -0.000000049 0.000000051 -0.000000305 9 7 -0.000000407 -0.000001326 -0.000000543 10 6 0.000000380 -0.000000153 0.000000471 11 6 0.000000279 0.000000027 0.000000543 12 6 0.000000231 0.000000232 0.000000289 13 6 0.000000045 0.000000168 0.000000213 14 6 -0.000000000 0.000000373 -0.000000055 15 6 -0.000000189 0.000000410 -0.000000273 16 6 -0.000000136 0.000000130 -0.000000207 17 6 -0.000000203 -0.000000186 -0.000000245 18 6 -0.000000275 -0.000000318 -0.000000086 19 6 -0.000000628 -0.000001008 -0.000000733 20 6 -0.000000248 -0.000000466 -0.000000377 21 6 -0.000000285 -0.000000704 -0.000000172 22 6 -0.000000336 -0.000000905 -0.000000406 23 6 -0.000000253 -0.000000950 -0.000000399 24 6 -0.000000329 -0.000000674 -0.000000433 25 6 -0.000000090 -0.000000557 -0.000000414 26 6 0.000000226 0.000000425 0.000000120 27 6 0.000000100 0.000000481 0.000000154 28 6 0.000000186 0.000000679 0.000000189 29 6 0.000000285 0.000000810 0.000000306 30 6 0.000000270 0.000000829 0.000000330 31 6 0.000000251 0.000000567 0.000000226 32 1 0.000000222 -0.000000405 0.000000587 33 1 0.000000386 0.000000284 0.000000604 34 1 -0.000000008 0.000000072 -0.000000152 35 1 0.000000076 0.000000384 0.000000057 36 1 -0.000000178 -0.000000321 -0.000000299 37 1 -0.000000242 -0.000000691 -0.000000292 38 1 -0.000000382 -0.000001046 -0.000000435 39 1 -0.000000334 -0.000000706 -0.000000521 40 1 -0.000000216 -0.000000350 -0.000000374 41 1 0.000000059 0.000000369 0.000000075 42 1 0.000000314 0.000000990 0.000000367 43 1 0.000000315 0.000000951 0.000000435 44 1 0.000000235 0.000000163 0.000000411 45 1 0.000000071 -0.000000091 0.000000172 46 1 -0.000000095 0.000000347 -0.000000327 47 1 -0.000000083 0.000000516 -0.000000372 48 1 -0.000000028 0.000000587 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 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 0.000000260 RMS 0.000000068 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 87 DE= 5.46D-12 DEPred=-4.64D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00238 0.00331 0.00354 0.00499 Eigenvalues --- 0.00834 0.00999 0.01221 0.01594 0.01656 Eigenvalues --- 0.01822 0.01905 0.01979 0.02096 0.02126 Eigenvalues --- 0.02173 0.02190 0.02200 0.02217 0.02225 Eigenvalues --- 0.02234 0.02238 0.02256 0.02263 0.02269 Eigenvalues --- 0.02284 0.02299 0.02325 0.02365 0.02452 Eigenvalues --- 0.02491 0.02513 0.02732 0.03256 0.04024 Eigenvalues --- 0.04667 0.04817 0.05002 0.05281 0.05517 Eigenvalues --- 0.05608 0.06044 0.06659 0.06888 0.07256 Eigenvalues --- 0.07788 0.08409 0.08675 0.09379 0.12741 Eigenvalues --- 0.13680 0.15608 0.15828 0.15943 0.15980 Eigenvalues --- 0.15984 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16026 0.16039 0.16216 0.17290 0.18041 Eigenvalues --- 0.19060 0.19390 0.21010 0.21989 0.22111 Eigenvalues --- 0.22632 0.23123 0.23320 0.23496 0.23535 Eigenvalues --- 0.24106 0.24464 0.24799 0.24944 0.24997 Eigenvalues --- 0.25086 0.25267 0.25876 0.26390 0.26554 Eigenvalues --- 0.28474 0.29338 0.30095 0.30324 0.32737 Eigenvalues --- 0.33551 0.33828 0.34194 0.34458 0.34663 Eigenvalues --- 0.34801 0.35045 0.35064 0.35382 0.35520 Eigenvalues --- 0.35530 0.35576 0.35601 0.35608 0.35855 Eigenvalues --- 0.35944 0.36219 0.36246 0.36386 0.38574 Eigenvalues --- 0.39070 0.40328 0.40507 0.42081 0.42877 Eigenvalues --- 0.43475 0.43517 0.45258 0.46070 0.46189 Eigenvalues --- 0.47065 0.47276 0.47719 0.47886 0.48505 Eigenvalues --- 0.48986 0.49214 0.50353 0.51202 0.52389 Eigenvalues --- 0.52918 0.53845 0.55234 0.56843 0.60208 Eigenvalues --- 0.64806 0.67843 1.30163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.12541833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82601606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27963 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91602 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93310 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92280 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00001 -0.00001 2.14016 A41 2.15955 -0.00000 0.00000 0.00001 0.00001 2.15956 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09390 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A51 2.10777 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00003 -0.00003 1.25198 D6 -0.85721 -0.00000 0.00000 -0.00003 -0.00003 -0.85724 D7 -2.95497 0.00000 0.00000 -0.00003 -0.00003 -2.95500 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.094438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976165 7.927195 6.670259 2 9 0 -1.999777 10.814016 2.821653 3 9 0 2.357953 9.390836 -0.063554 4 8 0 1.085896 8.421943 4.459188 5 7 0 1.126954 11.191987 5.092793 6 7 0 2.131419 10.913660 5.954363 7 7 0 2.718987 12.602230 4.577004 8 7 0 -0.490009 7.382065 6.489544 9 7 0 3.765272 4.253834 11.995114 10 6 0 3.058309 11.782504 5.605710 11 6 0 1.499130 12.197898 4.282326 12 6 0 -0.103075 10.428077 5.111492 13 6 0 -0.055690 9.191854 4.174605 14 6 0 -1.349072 8.335778 4.370755 15 6 0 -1.361870 7.112898 3.442856 16 6 0 -1.474892 7.878249 5.800916 17 6 0 -2.192367 7.231970 8.032900 18 6 0 -0.872900 7.015619 7.765423 19 6 0 2.983672 4.723289 11.282528 20 6 0 0.122260 6.433594 8.683382 21 6 0 -0.114016 6.374838 10.060919 22 6 0 0.817799 5.812978 10.915492 23 6 0 2.013651 5.304279 10.400067 24 6 0 2.264886 5.365472 9.027015 25 6 0 1.324043 5.926502 8.180254 26 6 0 0.064264 9.651573 2.725013 27 6 0 1.173732 9.302368 1.959460 28 6 0 1.274947 9.743769 0.651887 29 6 0 0.308074 10.531833 0.054432 30 6 0 -0.803983 10.887754 0.806872 31 6 0 -0.902310 10.445341 2.112531 32 1 0 4.010805 11.832167 6.114313 33 1 0 0.857232 12.599550 3.511667 34 1 0 0.928649 7.988728 5.319975 35 1 0 -2.207882 8.968151 4.136670 36 1 0 -2.742500 7.007017 8.933726 37 1 0 -1.027176 6.786451 10.475301 38 1 0 0.628374 5.773367 11.981751 39 1 0 3.192867 4.971655 8.629122 40 1 0 1.513773 5.969146 7.115034 41 1 0 1.952136 8.688710 2.391525 42 1 0 0.426727 10.856147 -0.972149 43 1 0 -1.595485 11.502527 0.395469 44 1 0 -0.928298 11.083164 4.832844 45 1 0 -0.246552 10.104548 6.141772 46 1 0 -0.476025 6.499805 3.616217 47 1 0 -2.249517 6.504287 3.627353 48 1 0 -1.371609 7.421386 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909056 0.000000 3 F 8.714315 5.416611 0.000000 4 O 4.651231 4.233782 4.797090 0.000000 5 N 5.475660 3.882962 5.598877 2.841880 0.000000 6 N 5.959773 5.185613 6.211734 3.088255 1.352301 7 N 7.659792 5.342818 5.654924 4.489506 2.188468 8 N 2.551626 5.245104 7.422206 2.772575 4.368180 9 N 9.343160 12.665866 13.182595 9.019001 10.136110 10 C 7.239581 5.854330 6.192829 4.061809 2.083728 11 C 6.630942 4.036218 5.244411 3.802614 1.344332 12 C 4.115678 2.998298 5.823541 2.421513 1.448061 13 C 4.044357 2.870778 4.881317 1.406047 2.498449 14 C 2.846417 2.994128 5.875226 2.438096 3.848373 15 C 3.699346 3.806716 5.596516 2.956025 5.055245 16 C 1.735503 4.215476 7.167330 2.941678 4.272224 17 C 1.718857 6.326551 9.535129 4.993442 5.945070 18 C 2.540488 6.335498 8.796189 4.092165 5.346440 19 C 8.188876 11.555004 12.284587 7.989966 9.143537 20 C 3.985442 7.619121 9.500131 4.767173 6.045167 21 C 4.700882 8.698815 10.849508 6.083570 7.030449 22 C 6.073392 9.922669 11.649575 6.968676 7.933041 23 C 6.759396 10.192996 11.238588 6.773079 7.976120 24 C 6.291688 9.294111 9.942367 5.621128 7.121887 25 C 4.977414 7.978106 9.001719 4.486677 6.107093 26 C 5.270925 2.370839 3.620097 2.358619 3.018041 27 C 6.426848 3.619339 2.345803 2.651699 3.659321 28 C 7.588985 4.071502 1.345109 4.034663 4.673424 29 C 7.831956 3.614321 2.348999 4.945555 5.146985 30 C 6.918279 2.344078 3.605030 4.794922 4.710647 31 C 5.604891 1.357648 4.059143 3.681562 3.682032 32 H 8.023442 6.928589 6.845295 4.787918 3.125688 33 H 6.819277 3.439006 5.032914 4.289811 2.133997 34 H 4.132145 4.774887 5.743797 0.976400 3.217423 35 H 2.844805 2.275916 6.218311 3.354301 4.120771 36 H 2.454508 7.238944 10.613588 6.056411 6.873093 37 H 4.424726 8.703193 11.371428 6.582820 7.281512 38 H 6.770792 10.780664 12.695152 7.988319 8.778824 39 H 7.115428 9.737732 9.787178 5.807940 7.447560 40 H 4.918468 7.365523 7.997045 3.640442 5.614014 41 H 6.570816 4.507722 2.585552 2.257602 3.774145 42 H 8.863680 4.503623 2.588883 5.988261 6.114461 43 H 7.352704 2.554186 4.505510 5.761390 5.438103 44 H 4.186883 2.294646 6.134993 3.358377 2.074483 45 H 3.531423 3.821039 6.767489 2.727208 2.041911 46 H 4.197060 4.643874 5.470850 2.616259 5.173624 47 H 3.436853 4.391501 6.571433 3.936284 5.960084 48 H 4.593284 3.476430 4.882481 3.361024 5.266120 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430629 6.419158 0.000000 9 N 9.138568 11.216897 7.629190 0.000000 10 C 1.317412 1.358428 5.721502 9.899755 0.000000 11 C 2.201082 1.318472 5.658687 11.301798 2.086848 12 C 2.437044 3.602312 3.365552 10.023454 3.474633 13 C 3.303876 4.414909 2.970339 10.007205 4.296105 14 C 4.611627 5.898665 2.477261 10.047369 5.729750 15 C 5.740777 6.933429 3.180394 10.373184 6.783888 16 C 4.716222 6.434483 1.300155 8.886158 5.985919 17 C 6.047337 8.056321 2.302716 7.749961 7.359906 18 C 5.244101 7.367353 1.381576 6.857870 6.545376 19 C 8.211965 10.349484 6.489086 1.157180 9.058937 20 C 5.617406 7.852223 2.467264 5.384279 6.833980 21 C 6.519716 8.768104 3.729691 4.825831 7.691254 22 C 7.235701 9.480765 4.874568 3.504870 8.297525 23 C 7.158443 9.362994 5.087013 2.591483 8.126781 24 C 6.343611 8.507613 4.253804 3.506638 7.315268 25 C 5.520706 7.713276 2.875404 4.828102 6.627874 26 C 4.036669 4.379931 4.430528 11.347591 4.669431 27 C 4.412786 4.486472 5.193965 11.529013 4.795607 28 C 5.497130 5.065826 6.539951 12.845618 5.645988 29 C 6.187048 5.527450 7.208928 13.926427 6.320179 30 C 5.925699 5.437337 6.684400 13.786360 6.224686 31 C 4.917571 4.882580 5.358348 12.561310 5.447642 32 H 2.097935 2.150607 6.340468 9.595584 1.080922 33 H 3.229944 2.145012 6.156701 12.250573 3.146000 34 H 3.225575 5.004170 1.936110 8.158023 4.360027 35 H 5.091026 6.137953 3.317043 10.938853 6.149100 36 H 6.920516 8.950713 3.344906 7.700857 8.217685 37 H 6.888357 9.091036 4.065656 5.629524 8.084841 38 H 8.062950 10.287580 5.831211 3.485583 9.092205 39 H 6.602153 8.652739 4.894021 3.488956 7.452972 40 H 5.116333 7.203606 2.530360 5.641517 6.201514 41 H 4.204326 4.547528 4.946227 10.732404 4.596321 42 H 7.133432 6.252708 8.281697 14.929378 7.145039 43 H 6.718473 6.108129 7.438954 14.691257 6.991623 44 H 3.263189 3.959255 4.078590 10.952966 4.120611 45 H 2.518835 4.181068 2.755383 9.197130 3.744997 46 H 5.634519 6.954911 3.005759 9.656029 6.660067 47 H 6.637028 7.922927 3.472535 10.548064 7.742511 48 H 6.093268 6.951989 4.187417 11.338457 6.996046 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386055 1.551854 0.000000 14 C 4.799588 2.545371 1.563386 0.000000 15 C 5.894680 3.919097 2.561956 1.535121 0.000000 16 C 5.459880 2.976375 2.526772 1.506825 2.481730 17 C 7.235634 4.807793 4.826280 3.916739 4.666092 18 C 6.679409 4.390996 4.277593 3.673326 4.351223 19 C 10.347776 8.952893 8.929074 8.921622 9.276552 20 C 7.381887 5.363308 5.288547 4.937800 5.488826 21 C 8.360766 6.397320 6.525923 6.143990 6.775001 22 C 9.232027 7.472186 7.590741 7.341214 7.891834 23 C 9.231114 7.661779 7.625732 7.539926 7.941539 24 C 8.353472 6.824114 6.600921 6.600315 6.884017 25 C 7.386129 5.631886 5.348963 5.240461 5.573563 26 C 3.311772 2.515202 1.525467 2.537184 2.999004 27 C 3.726350 3.582285 2.535855 3.621213 3.663812 28 C 4.387835 4.717552 3.805884 4.764231 4.654438 29 C 4.697816 5.074807 4.347838 5.118539 5.095021 30 C 4.370307 4.385468 3.844170 4.417122 4.637799 31 C 3.680541 3.103682 2.557371 3.122407 3.617476 32 H 3.130247 4.461068 5.222078 6.632722 7.633728 33 H 1.080404 2.863027 3.589611 4.877045 5.918826 34 H 4.372560 2.656755 1.930883 2.491881 3.088224 35 H 4.918783 2.740780 2.164120 1.091901 2.153852 36 H 8.159178 5.768855 5.885719 4.952569 5.662773 37 H 8.603425 6.548729 6.813847 6.306307 7.047970 38 H 10.065483 8.330774 8.550176 8.270640 8.869507 39 H 8.601277 7.280762 6.943048 7.076737 7.226888 40 H 6.842646 5.148830 4.636290 4.618213 4.802332 41 H 4.011825 3.827207 2.732013 3.865215 3.817213 42 H 5.528096 6.121651 5.430624 6.168658 6.058321 43 H 5.016756 5.061877 4.689568 5.088411 5.348830 44 H 2.727290 1.089852 2.184440 2.817571 4.228837 45 H 3.299554 1.089373 2.176967 2.735068 4.180676 46 H 6.067388 4.219746 2.781295 2.168487 1.091173 47 H 6.848252 4.712325 3.512176 2.172052 1.091955 48 H 5.883349 4.245272 2.833554 2.176144 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228411 1.363579 0.000000 19 C 7.738258 6.606432 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718036 3.027719 2.501162 3.716936 1.398888 22 C 5.973330 4.402724 3.771968 2.452171 2.418937 23 C 6.320400 5.197121 4.266405 1.434303 2.792798 24 C 5.541453 4.933476 3.763017 2.452833 2.418639 25 C 4.159881 3.753812 2.486929 3.718359 1.398057 26 C 3.869736 6.254641 5.764743 10.297669 6.772069 27 C 4.878536 7.245955 6.567125 10.543408 7.385566 28 C 6.128155 8.532923 7.915709 11.880046 8.763040 29 C 6.575907 8.988730 8.556742 12.921615 9.554521 30 C 5.869217 8.216316 7.963643 12.731312 9.095981 31 C 4.530120 6.858627 6.612037 11.486147 7.766591 32 H 6.769384 7.957521 7.055202 8.848818 7.132004 33 H 5.741964 7.651962 7.229667 11.266921 8.081202 34 H 2.453674 4.203973 3.189472 7.101989 3.792256 35 H 2.120112 4.265580 4.331559 9.799713 5.703169 36 H 3.490039 1.079229 2.204634 6.597069 2.932291 37 H 4.821032 2.742531 2.723924 4.582047 2.157935 38 H 6.859809 5.067300 4.644829 2.671891 3.401660 39 H 6.183447 5.870711 4.631870 2.673202 3.401299 40 H 3.782024 4.021527 2.685948 4.591379 2.147495 41 H 4.901563 7.150113 6.297526 9.789717 6.929752 42 H 7.639269 10.054115 9.632437 13.940122 10.624545 43 H 6.509131 8.770649 8.658562 13.618179 9.865811 44 H 3.392257 5.164294 5.014780 9.866608 6.127709 45 H 2.565426 3.951490 3.545425 8.112932 4.480146 46 H 2.769612 4.794683 4.199938 8.596385 5.102792 47 H 2.685552 4.465606 4.390917 9.442453 5.585137 48 H 3.436811 5.699318 5.407607 10.257462 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036436 9.076705 9.033578 7.932757 6.724794 27 C 8.709901 9.618371 9.377315 8.163339 7.079361 28 C 10.090035 11.000078 10.736935 9.502223 8.440986 29 C 10.843826 11.852850 11.716163 10.536966 9.395225 30 C 10.318908 11.426624 11.451796 10.367464 9.138341 31 C 8.964780 10.095033 10.179224 9.145834 7.886305 32 H 7.897613 8.335301 8.060374 7.304123 6.809088 33 H 9.087523 10.043692 10.099918 9.205023 8.157401 34 H 5.115500 6.004664 5.847292 4.733830 3.548282 35 H 6.797520 8.066120 8.394966 7.543237 6.170632 36 H 2.929017 4.246040 5.260271 5.270416 4.274576 37 H 1.083973 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154243 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146093 40 H 3.390062 3.866814 3.388711 2.141089 1.082824 41 H 8.273004 9.067225 8.694533 7.427749 6.444662 42 H 11.920701 12.919075 12.754170 11.554636 10.434225 43 H 11.041235 12.201057 12.310001 11.272511 10.010923 44 H 7.082667 8.235432 8.546611 7.776857 6.547470 45 H 5.411841 6.506829 6.803248 6.090221 4.906959 46 H 6.456071 7.444805 7.324506 6.170578 4.939570 47 H 6.779963 7.937462 8.092236 7.129732 5.816621 48 H 7.837420 8.941997 8.944522 7.837025 6.554145 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640703 5.631312 6.456347 7.219643 7.227934 33 H 3.152490 3.657995 4.063043 4.065650 3.606355 34 H 3.200944 3.616460 4.999114 5.880344 5.636884 35 H 2.760886 4.035748 4.987524 5.043789 4.091866 36 H 7.308879 8.321412 9.603049 10.028569 9.212150 37 H 8.334694 9.148409 10.514037 11.153712 10.504714 38 H 10.052159 10.639435 12.022810 12.845487 12.372814 39 H 8.157714 8.204656 9.491458 10.618989 10.590686 40 H 5.910468 6.148654 7.488464 8.492581 8.328122 41 H 2.145316 1.081282 2.144313 3.400301 3.865632 42 H 3.905302 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734517 3.980716 4.912094 4.966468 4.032628 45 H 3.460641 4.489147 5.708236 6.127471 5.420821 46 H 3.319608 3.649781 4.730376 5.436761 5.220543 47 H 4.009140 4.725438 5.636443 5.960551 5.409202 48 H 2.672752 3.194930 3.929409 4.240279 3.855358 31 32 33 34 35 31 C 0.000000 32 H 6.486621 0.000000 33 H 3.113550 4.160248 0.000000 34 H 4.435657 4.990259 4.953258 0.000000 35 H 2.825552 7.126411 4.792976 3.492464 0.000000 36 H 7.857293 8.765745 8.580980 5.244071 5.209953 37 H 9.129019 8.358153 9.264735 5.643412 6.806771 38 H 11.025961 9.087173 10.880784 7.026894 8.932877 39 H 9.444452 7.352544 9.477780 5.017954 8.082215 40 H 7.134341 6.450707 7.574798 2.764655 5.631643 41 H 3.363251 5.289479 4.212862 3.180145 4.519886 42 H 3.383837 8.001011 4.830051 6.932881 6.050266 43 H 2.132238 8.015256 4.114605 6.555059 4.560118 44 H 2.794207 5.157316 2.689434 3.641578 2.568127 45 H 4.096455 4.594617 3.789568 2.556002 3.026326 46 H 4.243824 7.403121 6.244629 2.663229 3.059891 47 H 4.431879 8.588533 6.842332 3.894775 2.516299 48 H 3.073272 7.889864 5.746778 3.763202 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.709049 2.456945 0.000000 39 H 6.282042 4.950820 4.296450 0.000000 40 H 4.743487 4.291364 4.950474 2.471195 0.000000 41 H 8.226061 8.822830 10.110588 7.366378 5.468065 42 H 11.089912 12.236027 13.916854 11.595826 9.511413 43 H 9.717360 11.143041 13.115287 11.548751 9.243287 44 H 6.059995 7.092873 9.040135 8.291337 6.109443 45 H 4.859985 5.513494 7.323249 6.660563 4.598645 46 H 5.802591 6.887159 8.469331 6.397282 4.059879 47 H 5.352883 6.961905 8.866367 7.548920 5.158745 48 H 6.692582 8.111356 9.929714 8.104646 5.718575 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471057 5.965364 4.506806 0.000000 45 H 4.572000 7.185129 6.065803 1.770808 0.000000 46 H 3.491008 6.391070 6.054225 4.763603 4.407409 47 H 4.894166 6.874327 5.987924 4.915785 4.826598 48 H 3.557164 5.135872 4.550676 4.420692 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303106 0.0724364 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790888273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000007 -0.000027 0.000030 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 0.000000117 -0.000000236 2 9 0.000000455 0.000000412 0.000000216 3 9 0.000000351 0.000000662 0.000000009 4 8 -0.000000011 0.000000265 0.000000058 5 7 0.000000334 0.000000473 -0.000000195 6 7 0.000000147 0.000000347 0.000000822 7 7 -0.000000141 0.000000677 0.000001182 8 7 -0.000000204 -0.000000313 -0.000000004 9 7 -0.000000877 -0.000001023 -0.000001034 10 6 0.000000520 -0.000001500 0.000000219 11 6 0.000000454 -0.000000461 0.000000680 12 6 -0.000000145 -0.000000959 0.000000214 13 6 0.000000230 0.000001253 -0.000000496 14 6 0.000000064 -0.000000342 0.000000296 15 6 0.000000432 0.000000850 0.000000020 16 6 -0.000000230 0.000000309 -0.000000026 17 6 -0.000000447 -0.000000166 -0.000000357 18 6 0.000000230 -0.000000107 -0.000000763 19 6 0.000000421 -0.000001634 0.000000353 20 6 -0.000000087 -0.000000647 0.000000091 21 6 -0.000000197 -0.000000486 -0.000000894 22 6 0.000000059 -0.000001070 -0.000000673 23 6 -0.000000921 -0.000000600 -0.000000653 24 6 -0.000000433 -0.000000641 -0.000000427 25 6 -0.000000605 -0.000000592 -0.000000308 26 6 -0.000000153 0.000000446 0.000000503 27 6 0.000000440 0.000000422 -0.000000102 28 6 -0.000000168 0.000000619 0.000000817 29 6 0.000000395 0.000000954 0.000000033 30 6 0.000000444 0.000000753 0.000000241 31 6 0.000000014 0.000000824 0.000000851 32 1 0.000000342 -0.000000252 0.000000523 33 1 0.000000263 0.000000193 0.000000537 34 1 0.000000017 -0.000000486 0.000000180 35 1 -0.000000185 0.000000509 -0.000000159 36 1 -0.000000103 -0.000000308 -0.000000248 37 1 -0.000000342 -0.000000554 -0.000000303 38 1 -0.000000296 -0.000001030 -0.000000373 39 1 -0.000000369 -0.000000754 -0.000000436 40 1 -0.000000308 -0.000000241 -0.000000494 41 1 0.000000058 0.000000362 -0.000000076 42 1 0.000000228 0.000000985 0.000000409 43 1 0.000000338 0.000000931 0.000000353 44 1 0.000000162 0.000000416 0.000000112 45 1 0.000000312 0.000000069 0.000000471 46 1 -0.000000315 0.000000353 -0.000000398 47 1 -0.000000330 0.000000333 -0.000000345 48 1 -0.000000015 0.000000627 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001634 RMS 0.000000522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000674 RMS 0.000000174 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= 6.73D-11 DEPred=-5.09D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00269 0.00307 0.00376 0.00527 Eigenvalues --- 0.00825 0.00999 0.01206 0.01584 0.01661 Eigenvalues --- 0.01821 0.01911 0.02017 0.02093 0.02127 Eigenvalues --- 0.02172 0.02189 0.02199 0.02218 0.02229 Eigenvalues --- 0.02234 0.02237 0.02255 0.02263 0.02266 Eigenvalues --- 0.02279 0.02299 0.02317 0.02363 0.02472 Eigenvalues --- 0.02483 0.02511 0.02736 0.03237 0.04051 Eigenvalues --- 0.04660 0.04860 0.04985 0.05246 0.05511 Eigenvalues --- 0.05608 0.06041 0.06654 0.06906 0.07320 Eigenvalues --- 0.07574 0.08428 0.08650 0.09388 0.12732 Eigenvalues --- 0.13748 0.15501 0.15830 0.15939 0.15982 Eigenvalues --- 0.15988 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16029 0.16048 0.16284 0.17276 0.18034 Eigenvalues --- 0.19023 0.19337 0.21060 0.21881 0.22055 Eigenvalues --- 0.22634 0.23123 0.23249 0.23490 0.23619 Eigenvalues --- 0.24031 0.24475 0.24797 0.24957 0.24985 Eigenvalues --- 0.25088 0.25133 0.25844 0.26423 0.26566 Eigenvalues --- 0.28555 0.29426 0.30156 0.30288 0.32608 Eigenvalues --- 0.33471 0.33723 0.34106 0.34421 0.34667 Eigenvalues --- 0.34779 0.34992 0.35043 0.35377 0.35509 Eigenvalues --- 0.35530 0.35573 0.35600 0.35608 0.35810 Eigenvalues --- 0.35879 0.36109 0.36211 0.36308 0.38572 Eigenvalues --- 0.39068 0.40272 0.40440 0.42102 0.42902 Eigenvalues --- 0.43329 0.43509 0.45472 0.46036 0.46136 Eigenvalues --- 0.47061 0.47266 0.47671 0.47902 0.48500 Eigenvalues --- 0.48765 0.49263 0.50628 0.51130 0.52365 Eigenvalues --- 0.52878 0.53858 0.55527 0.57083 0.60483 Eigenvalues --- 0.64455 0.67742 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.43923356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37296 0.62704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27963 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.364205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976151 7.927232 6.670268 2 9 0 -1.999780 10.813999 2.821649 3 9 0 2.357977 9.390859 -0.063537 4 8 0 1.085903 8.421949 4.459197 5 7 0 1.126932 11.192000 5.092790 6 7 0 2.131403 10.913689 5.954358 7 7 0 2.718937 12.602273 4.577002 8 7 0 -0.490008 7.382047 6.489538 9 7 0 3.765261 4.253791 11.995098 10 6 0 3.058279 11.782547 5.605702 11 6 0 1.499088 12.197919 4.282325 12 6 0 -0.103086 10.428072 5.111494 13 6 0 -0.055687 9.191851 4.174608 14 6 0 -1.349063 8.335764 4.370752 15 6 0 -1.361842 7.112880 3.442859 16 6 0 -1.474888 7.878245 5.800914 17 6 0 -2.192356 7.232005 8.032911 18 6 0 -0.872895 7.015624 7.765423 19 6 0 2.983662 4.723254 11.282517 20 6 0 0.122260 6.433589 8.683380 21 6 0 -0.113983 6.374899 10.060925 22 6 0 0.817829 5.813028 10.915495 23 6 0 2.013644 5.304254 10.400058 24 6 0 2.264845 5.365381 9.026997 25 6 0 1.324005 5.926421 8.180239 26 6 0 0.064271 9.651573 2.725018 27 6 0 1.173746 9.302378 1.959470 28 6 0 1.274964 9.743783 0.651899 29 6 0 0.308090 10.531840 0.054440 30 6 0 -0.803974 10.887751 0.806875 31 6 0 -0.902306 10.445335 2.112533 32 1 0 4.010775 11.832227 6.114303 33 1 0 0.857181 12.599560 3.511668 34 1 0 0.928649 7.988715 5.319975 35 1 0 -2.207877 8.968128 4.136655 36 1 0 -2.742484 7.007072 8.933744 37 1 0 -1.027112 6.786573 10.475313 38 1 0 0.628433 5.773470 11.981760 39 1 0 3.192797 4.971505 8.629095 40 1 0 1.513708 5.969018 7.115012 41 1 0 1.952153 8.688723 2.391536 42 1 0 0.426744 10.856157 -0.972139 43 1 0 -1.595479 11.502518 0.395467 44 1 0 -0.928318 11.083150 4.832847 45 1 0 -0.246553 10.104543 6.141776 46 1 0 -0.475999 6.499790 3.616236 47 1 0 -2.249491 6.504268 3.627346 48 1 0 -1.371567 7.421363 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909032 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651222 4.233782 4.797091 0.000000 5 N 5.475622 3.882949 5.598865 2.841884 0.000000 6 N 5.959745 5.185603 6.211715 3.088259 1.352301 7 N 7.659752 5.342797 5.654916 4.489520 2.188467 8 N 2.551626 5.245104 7.422206 2.772576 4.368197 9 N 9.343159 12.665867 13.182587 9.018997 10.136142 10 C 7.239551 5.854314 6.192808 4.061817 2.083728 11 C 6.630898 4.036197 5.244406 3.802624 1.344331 12 C 4.115638 2.998296 5.823538 2.421511 1.448062 13 C 4.044341 2.870777 4.881316 1.406047 2.498448 14 C 2.846417 2.994128 5.875227 2.438096 3.848373 15 C 3.699369 3.806724 5.596522 2.956021 5.055243 16 C 1.735502 4.215469 7.167331 2.941678 4.272221 17 C 1.718857 6.326533 9.535127 4.993434 5.945044 18 C 2.540487 6.335489 8.796186 4.092160 5.346437 19 C 8.188875 11.555005 12.284582 7.989964 9.143568 20 C 3.985441 7.619117 9.500128 4.767169 6.045178 21 C 4.700882 8.698791 10.849485 6.083543 7.030412 22 C 6.073392 9.922650 11.649552 6.968652 7.933018 23 C 6.759393 10.192995 11.238582 6.773076 7.976146 24 C 6.291683 9.294128 9.942382 5.621148 7.121960 25 C 4.977408 7.978123 9.001737 4.486703 6.107167 26 C 5.270912 2.370839 3.620097 2.358619 3.018031 27 C 6.426841 3.619339 2.345802 2.651699 3.659312 28 C 7.588979 4.071502 1.345110 4.034663 4.673410 29 C 7.831948 3.614321 2.348999 4.945556 5.146969 30 C 6.918266 2.344078 3.605030 4.794922 4.710630 31 C 5.604875 1.357647 4.059144 3.681562 3.682017 32 H 8.023417 6.928573 6.845270 4.787927 3.125689 33 H 6.819225 3.438979 5.032916 4.289820 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217447 35 H 2.844803 2.275914 6.218307 3.354301 4.120771 36 H 2.454509 7.238923 10.613586 6.056401 6.873058 37 H 4.424728 8.703150 11.371390 6.582776 7.281432 38 H 6.770795 10.780634 12.695118 7.988284 8.778774 39 H 7.115422 9.737762 9.787209 5.807978 7.447671 40 H 4.918458 7.365556 7.997084 3.640501 5.614136 41 H 6.570813 4.507723 2.585551 2.257604 3.774143 42 H 8.863672 4.503623 2.588884 5.988262 6.114444 43 H 7.352690 2.554188 4.505509 5.761390 5.438087 44 H 4.186831 2.294644 6.134995 3.358376 2.074481 45 H 3.531387 3.821044 6.767484 2.727203 2.041910 46 H 4.197078 4.643886 5.470871 2.616260 5.173629 47 H 3.436893 4.391502 6.571438 3.936284 5.960084 48 H 4.593307 3.476443 4.882478 3.361011 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430656 6.419182 0.000000 9 N 9.138615 11.216956 7.629187 0.000000 10 C 1.317411 1.358428 5.721530 9.899817 0.000000 11 C 2.201082 1.318472 5.658703 11.301839 2.086848 12 C 2.437045 3.602312 3.365558 10.023465 3.474633 13 C 3.303876 4.414911 2.970342 10.007205 4.296105 14 C 4.611632 5.898666 2.477258 10.047362 5.729753 15 C 5.740778 6.933431 3.180377 10.373156 6.783889 16 C 4.716227 6.434483 1.300155 8.886155 5.985923 17 C 6.047320 8.056295 2.302716 7.749961 7.359887 18 C 5.244109 7.367357 1.381575 6.857869 6.545386 19 C 8.212010 10.349538 6.489084 1.157180 9.058996 20 C 5.617430 7.852244 2.467263 5.384278 6.834008 21 C 6.519683 8.768069 3.729684 4.825832 7.691223 22 C 7.235683 9.480746 4.874562 3.504871 8.297510 23 C 7.158483 9.363039 5.087009 2.591484 8.126832 24 C 6.343709 8.507718 4.253805 3.506637 7.315382 25 C 5.520804 7.713375 2.875406 4.828103 6.627982 26 C 4.036658 4.379924 4.430529 11.347588 4.669419 27 C 4.412773 4.486469 5.193965 11.529008 4.795594 28 C 5.497112 5.065813 6.539951 12.845612 5.645967 29 C 6.187028 5.527427 7.208929 13.926423 6.320152 30 C 5.925681 5.437311 6.684400 13.786358 6.224661 31 C 4.917557 4.882560 5.358348 12.561309 5.447623 32 H 2.097936 2.150607 6.340502 9.595662 1.080922 33 H 3.229944 2.145013 6.156710 12.250607 3.146001 34 H 3.225606 5.004204 1.936108 8.158020 4.360060 35 H 5.091032 6.137949 3.317045 10.938852 6.149102 36 H 6.920490 8.950676 3.344906 7.700857 8.217656 37 H 6.888276 9.090948 4.065646 5.629527 8.084757 38 H 8.062900 10.287527 5.831203 3.485584 9.092155 39 H 6.602297 8.652897 4.894024 3.488955 7.453140 40 H 5.116487 7.203760 2.530365 5.641518 6.201680 41 H 4.204320 4.547537 4.946228 10.732399 4.596317 42 H 7.133410 6.252683 8.281697 14.929373 7.145011 43 H 6.718455 6.108100 7.438955 14.691257 6.991597 44 H 3.263188 3.959251 4.078591 10.952975 4.120609 45 H 2.518833 4.181065 2.755394 9.197137 3.744995 46 H 5.634525 6.954926 3.005734 9.655989 6.660076 47 H 6.637034 7.922929 3.472523 10.548041 7.742516 48 H 6.093260 6.951983 4.187400 11.338424 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386055 1.551852 0.000000 14 C 4.799585 2.545370 1.563387 0.000000 15 C 5.894679 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976366 2.526770 1.506824 2.481730 17 C 7.235603 4.807761 4.826268 3.916738 4.666103 18 C 6.679406 4.390984 4.277587 3.673323 4.351217 19 C 10.347814 8.952903 8.929075 8.921616 9.276527 20 C 7.381899 5.363305 5.288545 4.937795 5.488811 21 C 8.360728 6.397280 6.525898 6.143980 6.774995 22 C 9.232003 7.472157 7.590720 7.341204 7.891823 23 C 9.231145 7.661786 7.625731 7.539919 7.941514 24 C 8.353554 6.824155 6.600941 6.600312 6.883982 25 C 7.386208 5.631930 5.348987 5.240460 5.573529 26 C 3.311764 2.515200 1.525465 2.537184 2.999009 27 C 3.726347 3.582283 2.535854 3.621214 3.663816 28 C 4.387825 4.717549 3.805882 4.764232 4.654444 29 C 4.697798 5.074804 4.347837 5.118540 5.095031 30 C 4.370285 4.385464 3.844169 4.417123 4.637810 31 C 3.680521 3.103678 2.557369 3.122408 3.617485 32 H 3.130247 4.461069 5.222080 6.632728 7.633732 33 H 1.080404 2.863026 3.589609 4.877037 5.918821 34 H 4.372587 2.656766 1.930886 2.491875 3.088203 35 H 4.918776 2.740783 2.164120 1.091901 2.153851 36 H 8.159138 5.768817 5.885705 4.952569 5.662789 37 H 8.603340 6.548656 6.813804 6.306292 7.047974 38 H 10.065431 8.330726 8.550145 8.270628 8.869501 39 H 8.601402 7.280830 6.943085 7.076738 7.226843 40 H 6.842773 5.148910 4.636339 4.618215 4.802283 41 H 4.011833 3.827207 2.732014 3.865216 3.817214 42 H 5.528078 6.121648 5.430622 6.168659 6.058331 43 H 5.016731 5.061876 4.689568 5.088412 5.348841 44 H 2.727285 1.089853 2.184439 2.817567 4.228835 45 H 3.299552 1.089373 2.176968 2.735075 4.180678 46 H 6.067398 4.219747 2.781301 2.168487 1.091173 47 H 6.848249 4.712323 3.512176 2.172051 1.091955 48 H 5.883342 4.245268 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771967 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933470 3.763015 2.452834 2.418638 25 C 4.159881 3.753805 2.486927 3.718360 1.398056 26 C 3.869733 6.254631 5.764737 10.297667 6.772065 27 C 4.878535 7.245949 6.567121 10.543404 7.385563 28 C 6.128154 8.532917 7.915705 11.880042 8.763036 29 C 6.575906 8.988723 8.556738 12.921613 9.554518 30 C 5.869214 8.216306 7.963637 12.731311 9.095977 31 C 4.530116 6.858614 6.612030 11.486146 7.766587 32 H 6.769393 7.957509 7.055218 8.848892 7.132041 33 H 5.741951 7.651925 7.229657 11.266952 8.081207 34 H 2.453670 4.203963 3.189465 7.101987 3.792252 35 H 2.120112 4.265581 4.331560 9.799713 5.703169 36 H 3.490039 1.079229 2.204633 6.597068 2.932290 37 H 4.821023 2.742541 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183448 5.870704 4.631868 2.673202 3.401298 40 H 3.782025 4.021516 2.685944 4.591381 2.147494 41 H 4.901564 7.150111 6.297525 9.789713 6.929750 42 H 7.639268 10.054108 9.632433 13.940119 10.624541 43 H 6.509128 8.770638 8.658556 13.618179 9.865808 44 H 3.392242 5.164254 5.014762 9.866615 6.127702 45 H 2.565423 3.951457 3.545413 8.112939 4.480143 46 H 2.769609 4.794689 4.199924 8.596348 5.102768 47 H 2.685558 4.465632 4.390920 9.442433 5.585130 48 H 3.436811 5.699329 5.407600 10.257432 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784007 2.406302 1.384538 0.000000 26 C 8.036411 9.076684 9.033575 7.932774 6.724814 27 C 8.709877 9.618348 9.377311 8.163356 7.079381 28 C 10.090011 11.000055 10.736930 9.502239 8.441004 29 C 10.843802 11.852828 11.716159 10.536982 9.395242 30 C 10.318884 11.426603 11.451794 10.367480 9.138358 31 C 8.964755 10.095012 10.179221 9.145851 7.886323 32 H 7.897588 8.335293 8.060439 7.304257 6.809212 33 H 9.087482 10.043666 10.099941 9.205092 8.157466 34 H 5.115475 6.004643 5.847289 4.733848 3.548305 35 H 6.797515 8.066116 8.394965 7.543241 6.170636 36 H 2.929027 4.246046 5.260268 5.270407 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867658 39 H 3.867097 3.402389 2.153469 1.083771 2.146094 40 H 3.390061 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067204 8.694529 7.427767 6.444684 42 H 11.920678 12.919054 12.754166 11.554652 10.434242 43 H 11.041213 12.201038 12.309999 11.272527 10.010940 44 H 7.082624 8.235400 8.546614 7.776893 6.547506 45 H 5.411797 6.506796 6.803252 6.090261 4.907004 46 H 6.456057 7.444784 7.324470 6.170530 4.939523 47 H 6.779975 7.937467 8.092217 7.129693 5.816581 48 H 7.837411 8.941981 8.944494 7.836987 6.554111 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640691 5.631298 6.456324 7.219614 7.227907 33 H 3.152483 3.657997 4.063039 4.065635 3.606332 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760883 4.035745 4.987519 5.043785 4.091861 36 H 7.308867 8.321405 9.603043 10.028561 9.212138 37 H 8.334652 9.148369 10.513996 11.153672 10.504673 38 H 10.052126 10.639402 12.022776 12.845454 12.372782 39 H 8.157747 8.204689 9.491490 10.619020 10.590716 40 H 5.910510 6.148698 7.488504 8.492618 8.328156 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980718 4.912096 4.966470 4.032629 45 H 3.460640 4.489144 5.708233 6.127469 5.420822 46 H 3.319623 3.649799 4.730397 5.436784 5.220563 47 H 4.009142 4.725440 5.636447 5.960556 5.409206 48 H 2.672752 3.194925 3.929409 4.240287 3.855370 31 32 33 34 35 31 C 0.000000 32 H 6.486601 0.000000 33 H 3.113527 4.160248 0.000000 34 H 4.435658 4.990295 4.953279 0.000000 35 H 2.825549 7.126415 4.792962 3.492463 0.000000 36 H 7.857278 8.765722 8.580934 5.244061 5.209953 37 H 9.128976 8.358071 9.264650 5.643373 6.806760 38 H 11.025930 9.087125 10.880731 7.026865 8.932871 39 H 9.444483 7.352740 9.477889 5.017987 8.082221 40 H 7.134377 6.450891 7.574906 2.764712 5.631650 41 H 3.363252 5.289474 4.212873 3.180145 4.519884 42 H 3.383837 8.000979 4.830037 6.932881 6.050261 43 H 2.132239 8.015228 4.114577 6.555060 4.560115 44 H 2.794207 5.157314 2.689428 3.641586 2.568126 45 H 4.096456 4.594616 3.789566 2.556010 3.026342 46 H 4.243841 7.403132 6.244637 2.663205 3.059891 47 H 4.431882 8.588541 6.842323 3.894760 2.516294 48 H 3.073282 7.889855 5.746769 3.763176 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743471 4.291362 4.950473 2.471197 0.000000 41 H 8.226059 8.822791 10.110556 7.366414 5.468113 42 H 11.089905 12.235987 13.916821 11.595856 9.511448 43 H 9.717347 11.143001 13.115257 11.548781 9.243320 44 H 6.059948 7.092796 9.040085 8.291398 6.109510 45 H 4.859947 5.513415 7.323197 6.660628 4.598726 46 H 5.802601 6.887156 8.469316 6.397224 4.059814 47 H 5.352916 6.961937 8.866383 7.548864 5.158680 48 H 6.692598 8.111356 9.929704 8.104599 5.718528 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525374 0.000000 44 H 4.471061 5.965365 4.506807 0.000000 45 H 4.571997 7.185127 6.065806 1.770811 0.000000 46 H 3.491022 6.391093 6.054245 4.763604 4.407408 47 H 4.894168 6.874332 5.987928 4.915780 4.826604 48 H 3.557153 5.135880 4.550691 4.420693 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724362 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799584499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000014 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2445 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2849 2393. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000286 0.000000166 -0.000000132 2 9 0.000000278 0.000000579 0.000000298 3 9 0.000000194 0.000000669 0.000000135 4 8 0.000000057 -0.000000063 0.000000229 5 7 0.000000047 0.000000171 0.000000485 6 7 0.000000439 -0.000000393 0.000000496 7 7 0.000000272 -0.000000063 0.000000521 8 7 -0.000000156 -0.000000106 -0.000000207 9 7 -0.000000445 -0.000001300 -0.000000546 10 6 0.000000165 -0.000000222 0.000000652 11 6 0.000000396 0.000000109 0.000000520 12 6 0.000000296 0.000000180 0.000000217 13 6 0.000000089 0.000000145 0.000000458 14 6 -0.000000047 0.000000338 -0.000000100 15 6 -0.000000279 0.000000483 -0.000000254 16 6 -0.000000052 0.000000204 -0.000000110 17 6 -0.000000238 -0.000000153 -0.000000303 18 6 -0.000000126 -0.000000309 -0.000000324 19 6 -0.000000454 -0.000001103 -0.000000643 20 6 -0.000000391 -0.000000403 -0.000000194 21 6 -0.000000380 -0.000000604 -0.000000243 22 6 -0.000000438 -0.000000867 -0.000000299 23 6 -0.000000282 -0.000000951 -0.000000292 24 6 -0.000000353 -0.000000665 -0.000000703 25 6 0.000000113 -0.000000703 -0.000000584 26 6 0.000000041 0.000000466 0.000000002 27 6 0.000000237 0.000000412 0.000000016 28 6 0.000000263 0.000000694 0.000000258 29 6 0.000000132 0.000000853 0.000000227 30 6 0.000000362 0.000000829 0.000000387 31 6 0.000000153 0.000000626 0.000000172 32 1 0.000000270 -0.000000400 0.000000569 33 1 0.000000450 0.000000330 0.000000720 34 1 -0.000000048 0.000000164 -0.000000339 35 1 0.000000049 0.000000346 0.000000035 36 1 -0.000000109 -0.000000333 -0.000000281 37 1 -0.000000179 -0.000000697 -0.000000303 38 1 -0.000000373 -0.000001042 -0.000000357 39 1 -0.000000266 -0.000000737 -0.000000510 40 1 -0.000000240 -0.000000341 -0.000000278 41 1 0.000000042 0.000000362 0.000000101 42 1 0.000000341 0.000000984 0.000000383 43 1 0.000000309 0.000000949 0.000000497 44 1 0.000000152 0.000000065 0.000000474 45 1 0.000000034 -0.000000037 0.000000172 46 1 -0.000000022 0.000000301 -0.000000330 47 1 -0.000000016 0.000000532 -0.000000410 48 1 -0.000000001 0.000000535 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 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 0.000000398 RMS 0.000000069 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 89 DE= -8.00D-11 DEPred=-9.36D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00269 0.00301 0.00375 0.00581 Eigenvalues --- 0.00825 0.00998 0.01212 0.01576 0.01659 Eigenvalues --- 0.01822 0.01909 0.02018 0.02094 0.02127 Eigenvalues --- 0.02171 0.02185 0.02196 0.02218 0.02229 Eigenvalues --- 0.02234 0.02236 0.02254 0.02263 0.02265 Eigenvalues --- 0.02276 0.02299 0.02312 0.02360 0.02461 Eigenvalues --- 0.02480 0.02512 0.02734 0.03215 0.04076 Eigenvalues --- 0.04654 0.04830 0.04989 0.05258 0.05519 Eigenvalues --- 0.05608 0.06037 0.06660 0.06902 0.07190 Eigenvalues --- 0.07635 0.08435 0.08689 0.09402 0.12674 Eigenvalues --- 0.13985 0.15638 0.15814 0.15950 0.15983 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16033 0.16052 0.16279 0.17315 0.17959 Eigenvalues --- 0.19023 0.19337 0.20976 0.21964 0.22112 Eigenvalues --- 0.22631 0.23116 0.23325 0.23487 0.23733 Eigenvalues --- 0.24067 0.24458 0.24785 0.24975 0.24983 Eigenvalues --- 0.25080 0.25104 0.25851 0.26456 0.26706 Eigenvalues --- 0.28638 0.29472 0.30204 0.30318 0.32503 Eigenvalues --- 0.33454 0.33744 0.34129 0.34410 0.34665 Eigenvalues --- 0.34764 0.35007 0.35040 0.35407 0.35511 Eigenvalues --- 0.35531 0.35574 0.35600 0.35610 0.35716 Eigenvalues --- 0.35879 0.36077 0.36204 0.36318 0.38590 Eigenvalues --- 0.39145 0.40279 0.40402 0.42164 0.42892 Eigenvalues --- 0.43367 0.43498 0.45741 0.46044 0.46142 Eigenvalues --- 0.47054 0.47282 0.47707 0.47934 0.48512 Eigenvalues --- 0.48691 0.49288 0.50727 0.51056 0.52396 Eigenvalues --- 0.52866 0.53855 0.55429 0.56796 0.60394 Eigenvalues --- 0.64562 0.67384 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.68915642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91504 0.08496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27963 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 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0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.332093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927241 6.670269 2 9 0 -1.999778 10.814002 2.821653 3 9 0 2.357967 9.390857 -0.063549 4 8 0 1.085910 8.421954 4.459195 5 7 0 1.126930 11.192008 5.092792 6 7 0 2.131413 10.913686 5.954343 7 7 0 2.718932 12.602282 4.576996 8 7 0 -0.490006 7.382047 6.489538 9 7 0 3.765248 4.253778 11.995108 10 6 0 3.058284 11.782547 5.605686 11 6 0 1.499079 12.197933 4.282331 12 6 0 -0.103085 10.428074 5.111496 13 6 0 -0.055683 9.191854 4.174607 14 6 0 -1.349057 8.335763 4.370750 15 6 0 -1.361826 7.112875 3.442861 16 6 0 -1.474884 7.878248 5.800913 17 6 0 -2.192354 7.232010 8.032911 18 6 0 -0.872894 7.015625 7.765424 19 6 0 2.983652 4.723244 11.282524 20 6 0 0.122260 6.433587 8.683382 21 6 0 -0.113986 6.374897 10.060927 22 6 0 0.817822 5.813023 10.915499 23 6 0 2.013637 5.304246 10.400064 24 6 0 2.264841 5.365374 9.027003 25 6 0 1.324006 5.926417 8.180243 26 6 0 0.064272 9.651575 2.725016 27 6 0 1.173744 9.302379 1.959464 28 6 0 1.274958 9.743783 0.651892 29 6 0 0.308080 10.531839 0.054435 30 6 0 -0.803980 10.887752 0.806875 31 6 0 -0.902307 10.445337 2.112533 32 1 0 4.010787 11.832220 6.114274 33 1 0 0.857163 12.599587 3.511687 34 1 0 0.928658 7.988725 5.319975 35 1 0 -2.207873 8.968123 4.136649 36 1 0 -2.742482 7.007077 8.933744 37 1 0 -1.027115 6.786573 10.475314 38 1 0 0.628423 5.773465 11.981764 39 1 0 3.192794 4.971496 8.629104 40 1 0 1.513712 5.969013 7.115018 41 1 0 1.952152 8.688726 2.391530 42 1 0 0.426732 10.856155 -0.972144 43 1 0 -1.595487 11.502520 0.395472 44 1 0 -0.928322 11.083146 4.832853 45 1 0 -0.246551 10.104542 6.141776 46 1 0 -0.475977 6.499793 3.616242 47 1 0 -2.249470 6.504256 3.627350 48 1 0 -1.371552 7.421352 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909026 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651226 4.233781 4.797094 0.000000 5 N 5.475618 3.882945 5.598879 2.841888 0.000000 6 N 5.959747 5.185598 6.211711 3.088247 1.352302 7 N 7.659748 5.342790 5.654927 4.489519 2.188468 8 N 2.551627 5.245103 7.422211 2.772582 4.368202 9 N 9.343160 12.665872 13.182610 9.019009 10.136159 10 C 7.239551 5.854307 6.192806 4.061808 2.083729 11 C 6.630891 4.036192 5.244429 3.802632 1.344332 12 C 4.115633 2.998294 5.823545 2.421512 1.448061 13 C 4.044340 2.870776 4.881319 1.406047 2.498450 14 C 2.846419 2.994129 5.875224 2.438096 3.848375 15 C 3.699376 3.806734 5.596514 2.956016 5.055245 16 C 1.735503 4.215467 7.167332 2.941681 4.272222 17 C 1.718857 6.326528 9.535129 4.993438 5.945043 18 C 2.540489 6.335488 8.796192 4.092166 5.346441 19 C 8.188877 11.555009 12.284602 7.989975 9.143583 20 C 3.985443 7.619117 9.500138 4.767177 6.045186 21 C 4.700883 8.698790 10.849496 6.083551 7.030420 22 C 6.073393 9.922651 11.649568 6.968662 7.933029 23 C 6.759396 10.192999 11.238600 6.773087 7.976160 24 C 6.291687 9.294133 9.942400 5.621160 7.121975 25 C 4.977413 7.978127 9.001751 4.486713 6.107180 26 C 5.270911 2.370839 3.620097 2.358620 3.018036 27 C 6.426842 3.619339 2.345803 2.651702 3.659322 28 C 7.588978 4.071502 1.345110 4.034666 4.673421 29 C 7.831944 3.614321 2.348999 4.945558 5.146977 30 C 6.918261 2.344078 3.605030 4.794923 4.710633 31 C 5.604871 1.357647 4.059144 3.681563 3.682019 32 H 8.023419 6.928565 6.845259 4.787913 3.125689 33 H 6.819218 3.438979 5.032958 4.289838 2.133997 34 H 4.132140 4.774886 5.743798 0.976400 3.217444 35 H 2.844804 2.275915 6.218300 3.354302 4.120775 36 H 2.454510 7.238919 10.613588 6.056405 6.873057 37 H 4.424728 8.703148 11.371398 6.582783 7.281436 38 H 6.770795 10.780635 12.695133 7.988294 8.778785 39 H 7.115427 9.737770 9.787231 5.807991 7.447689 40 H 4.918465 7.365562 7.997099 3.640512 5.614149 41 H 6.570815 4.507722 2.585553 2.257606 3.774153 42 H 8.863668 4.503623 2.588883 5.988264 6.114452 43 H 7.352681 2.554185 4.505510 5.761390 5.438086 44 H 4.186816 2.294642 6.135005 3.358376 2.074483 45 H 3.531380 3.821041 6.767490 2.727202 2.041911 46 H 4.197087 4.643893 5.470864 2.616250 5.173625 47 H 3.436903 4.391515 6.571428 3.936279 5.960085 48 H 4.593314 3.476460 4.882468 3.361008 5.266119 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430659 6.419187 0.000000 9 N 9.138633 11.216982 7.629190 0.000000 10 C 1.317411 1.358429 5.721535 9.899842 0.000000 11 C 2.201083 1.318472 5.658709 11.301860 2.086848 12 C 2.437045 3.602312 3.365559 10.023474 3.474633 13 C 3.303869 4.414910 2.970344 10.007213 4.296099 14 C 4.611629 5.898666 2.477258 10.047365 5.729750 15 C 5.740768 6.933429 3.180371 10.373150 6.783879 16 C 4.716227 6.434483 1.300155 8.886158 5.985923 17 C 6.047325 8.056296 2.302715 7.749961 7.359892 18 C 5.244116 7.367362 1.381576 6.857870 6.545393 19 C 8.212027 10.349562 6.489087 1.157180 9.059019 20 C 5.617440 7.852255 2.467265 5.384278 6.834020 21 C 6.519697 8.768082 3.729686 4.825832 7.691239 22 C 7.235700 9.480764 4.874565 3.504870 8.297530 23 C 7.158500 9.363060 5.087013 2.591483 8.126853 24 C 6.343722 8.507738 4.253808 3.506637 7.315400 25 C 5.520814 7.713390 2.875410 4.828102 6.627996 26 C 4.036651 4.379923 4.430532 11.347600 4.669412 27 C 4.412766 4.486473 5.193969 11.529025 4.795588 28 C 5.497107 5.065819 6.539955 12.845631 5.645962 29 C 6.187024 5.527431 7.208931 13.926439 6.320148 30 C 5.925676 5.437310 6.684401 13.786370 6.224655 31 C 4.917551 4.882557 5.358349 12.561319 5.447617 32 H 2.097935 2.150607 6.340505 9.595690 1.080922 33 H 3.229945 2.145011 6.156719 12.250629 3.146000 34 H 3.225591 5.004199 1.936116 8.158031 4.360048 35 H 5.091035 6.137950 3.317046 10.938857 6.149103 36 H 6.920496 8.950677 3.344905 7.700853 8.217662 37 H 6.888290 9.090957 4.065647 5.629526 8.084771 38 H 8.062919 10.287545 5.831206 3.485584 9.092177 39 H 6.602310 8.652920 4.894028 3.488954 7.453158 40 H 5.116493 7.203775 2.530370 5.641518 6.201690 41 H 4.204310 4.547542 4.946233 10.732417 4.596309 42 H 7.133406 6.252688 8.281699 14.929390 7.145007 43 H 6.718449 6.108095 7.438953 14.691265 6.991589 44 H 3.263194 3.959255 4.078586 10.952979 4.120614 45 H 2.518840 4.181069 2.755393 9.197144 3.745001 46 H 5.634505 6.954917 3.005728 9.655980 6.660058 47 H 6.637025 7.922927 3.472514 10.548025 7.742507 48 H 6.093252 6.951984 4.187397 11.338419 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551853 0.000000 14 C 4.799589 2.545371 1.563387 0.000000 15 C 5.894684 3.919096 2.561955 1.535121 0.000000 16 C 5.459875 2.976364 2.526770 1.506824 2.481731 17 C 7.235601 4.807758 4.826267 3.916739 4.666103 18 C 6.679410 4.390985 4.277589 3.673323 4.351213 19 C 10.347833 8.952911 8.929082 8.921618 9.276520 20 C 7.381908 5.363308 5.288549 4.937797 5.488807 21 C 8.360736 6.397283 6.525902 6.143981 6.774991 22 C 9.232016 7.472163 7.590727 7.341207 7.891818 23 C 9.231162 7.661794 7.625739 7.539923 7.941509 24 C 8.353573 6.824164 6.600949 6.600316 6.883976 25 C 7.386223 5.631937 5.348994 5.240463 5.573523 26 C 3.311773 2.515203 1.525467 2.537183 2.999009 27 C 3.726364 3.582288 2.535857 3.621212 3.663811 28 C 4.387844 4.717555 3.805884 4.764229 4.654440 29 C 4.697813 5.074809 4.347839 5.118537 5.095030 30 C 4.370291 4.385467 3.844170 4.417122 4.637813 31 C 3.680526 3.103680 2.557370 3.122407 3.617489 32 H 3.130247 4.461069 5.222070 6.632723 7.633717 33 H 1.080404 2.863029 3.589623 4.877047 5.918839 34 H 4.372587 2.656761 1.930884 2.491876 3.088201 35 H 4.918780 2.740788 2.164121 1.091901 2.153852 36 H 8.159134 5.768814 5.885705 4.952570 5.662790 37 H 8.603344 6.548657 6.813807 6.306293 7.047971 38 H 10.065442 8.330731 8.550151 8.270631 8.869497 39 H 8.601425 7.280840 6.943094 7.076742 7.226838 40 H 6.842790 5.148918 4.636347 4.618220 4.802278 41 H 4.011850 3.827211 2.732015 3.865214 3.817205 42 H 5.528092 6.121653 5.430624 6.168656 6.058330 43 H 5.016732 5.061874 4.689567 5.088409 5.348847 44 H 2.727288 1.089852 2.184439 2.817564 4.228836 45 H 3.299553 1.089373 2.176967 2.735074 4.180676 46 H 6.067398 4.219742 2.781297 2.168487 1.091173 47 H 6.848254 4.712325 3.512176 2.172052 1.091955 48 H 5.883352 4.245275 2.833551 2.176144 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738259 6.606431 5.700697 0.000000 20 C 3.598130 2.533383 1.473685 4.227100 0.000000 21 C 4.718032 3.027723 2.501162 3.716937 1.398888 22 C 5.973328 4.402727 3.771969 2.452171 2.418937 23 C 6.320400 5.197120 4.266405 1.434304 2.792798 24 C 5.541457 4.933472 3.763017 2.452833 2.418639 25 C 4.159885 3.753808 2.486930 3.718359 1.398058 26 C 3.869733 6.254631 5.764740 10.297678 6.772070 27 C 4.878536 7.245951 6.567126 10.543420 7.385571 28 C 6.128154 8.532918 7.915709 11.880058 8.763044 29 C 6.575904 8.988721 8.556740 12.921627 9.554524 30 C 5.869212 8.216302 7.963637 12.731321 9.095981 31 C 4.530114 6.858612 6.612031 11.486154 7.766590 32 H 6.769393 7.957516 7.055227 8.848918 7.132054 33 H 5.741955 7.651921 7.229662 11.266971 8.081217 34 H 2.453675 4.203969 3.189473 7.101997 3.792261 35 H 2.120112 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821024 2.742541 2.723923 4.582048 2.157935 38 H 6.859805 5.067305 4.644830 2.671892 3.401660 39 H 6.183453 5.870706 4.631871 2.673201 3.401299 40 H 3.782030 4.021519 2.685947 4.591380 2.147495 41 H 4.901566 7.150114 6.297530 9.789730 6.929759 42 H 7.639266 10.054106 9.632435 13.940134 10.624547 43 H 6.509123 8.770631 8.658554 13.618186 9.865809 44 H 3.392233 5.164242 5.014756 9.866618 6.127699 45 H 2.565419 3.951453 3.545412 8.112945 4.480144 46 H 2.769610 4.794690 4.199921 8.596338 5.102762 47 H 2.685557 4.465630 4.390913 9.442418 5.585119 48 H 3.436813 5.699330 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397189 0.000000 25 C 2.409549 2.784009 2.406303 1.384537 0.000000 26 C 8.036416 9.076692 9.033585 7.932785 6.724823 27 C 8.709886 9.618361 9.377325 8.163371 7.079392 28 C 10.090020 11.000067 10.736945 9.502254 8.441017 29 C 10.843809 11.852838 11.716172 10.536995 9.395253 30 C 10.318887 11.426610 11.451803 10.367490 9.138366 31 C 8.964758 10.095018 10.179229 9.145860 7.886330 32 H 7.897607 8.335318 8.060462 7.304274 6.809224 33 H 9.087488 10.043676 10.099959 9.205113 8.157485 34 H 5.115484 6.004653 5.847300 4.733859 3.548317 35 H 6.797518 8.066120 8.394970 7.543245 6.170640 36 H 2.929024 4.246043 5.260266 5.270405 4.274566 37 H 1.083973 2.131984 3.383656 3.867090 3.396320 38 H 2.145346 1.083678 2.154243 3.402208 3.867660 39 H 3.867098 3.402391 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388712 2.141090 1.082824 41 H 8.272991 9.067217 8.694545 7.427783 6.444697 42 H 11.920684 12.919064 12.754180 11.554665 10.434252 43 H 11.041213 12.201041 12.310006 11.272534 10.010945 44 H 7.082620 8.235399 8.546616 7.776896 6.547508 45 H 5.411799 6.506801 6.803257 6.090266 4.907008 46 H 6.456051 7.444778 7.324463 6.170521 4.939515 47 H 6.779966 7.937456 8.092204 7.129679 5.816568 48 H 7.837409 8.941978 8.944490 7.836983 6.554107 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426949 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640680 5.631284 6.456312 7.219604 7.227897 33 H 3.152508 3.658032 4.063078 4.065669 3.606353 34 H 3.200944 3.616461 4.999115 5.880344 5.636884 35 H 2.760880 4.035740 4.987513 5.043778 4.091856 36 H 7.308867 8.321407 9.603044 10.028559 9.212135 37 H 8.334656 9.148375 10.514003 11.153676 10.504674 38 H 10.052134 10.639414 12.022789 12.845463 12.372787 39 H 8.157760 8.204707 9.491508 10.619036 10.590730 40 H 5.910521 6.148711 7.488517 8.492629 8.328166 41 H 2.145317 1.081282 2.144313 3.400302 3.865632 42 H 3.905302 3.400967 2.143444 1.083109 2.163460 43 H 3.406988 3.867212 3.376146 2.163815 1.083363 44 H 2.734523 3.980726 4.912104 4.966478 4.032634 45 H 3.460642 4.489147 5.708237 6.127473 5.420823 46 H 3.319621 3.649792 4.730393 5.436783 5.220567 47 H 4.009143 4.725435 5.636441 5.960554 5.409211 48 H 2.672755 3.194920 3.929404 4.240287 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113545 4.160247 0.000000 34 H 4.435657 4.990279 4.953288 0.000000 35 H 2.825545 7.126415 4.792970 3.492464 0.000000 36 H 7.857276 8.765732 8.580927 5.244066 5.209955 37 H 9.128977 8.358091 9.264650 5.643380 6.806763 38 H 11.025935 9.087153 10.880739 7.026874 8.932875 39 H 9.444494 7.352755 9.477916 5.018000 8.082226 40 H 7.134386 6.450897 7.574929 2.764725 5.631654 41 H 3.363251 5.289458 4.212907 3.180146 4.519880 42 H 3.383837 8.000968 4.830069 6.932882 6.050254 43 H 2.132237 8.015217 4.114589 6.555058 4.560109 44 H 2.794211 5.157320 2.689429 3.641580 2.568127 45 H 4.096456 4.594623 3.789565 2.556004 3.026346 46 H 4.243844 7.403107 6.244652 2.663198 3.059892 47 H 4.431888 8.588528 6.842340 3.894756 2.516298 48 H 3.073292 7.889842 5.746796 3.763175 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.709057 2.456947 0.000000 39 H 6.282029 4.950821 4.296450 0.000000 40 H 4.743472 4.291363 4.950475 2.471197 0.000000 41 H 8.226062 8.822799 10.110569 7.366432 5.468126 42 H 11.089903 12.235991 13.916831 11.595874 9.511460 43 H 9.717340 11.142998 13.115259 11.548792 9.243328 44 H 6.059936 7.092790 9.040083 8.291404 6.109514 45 H 4.859943 5.513415 7.323201 6.660635 4.598731 46 H 5.802603 6.887152 8.469310 6.397215 4.059805 47 H 5.352916 6.961930 8.866372 7.548850 5.158667 48 H 6.692599 8.111355 9.929701 8.104595 5.718524 41 42 43 44 45 41 H 0.000000 42 H 4.282402 0.000000 43 H 4.948477 2.525377 0.000000 44 H 4.471067 5.965374 4.506809 0.000000 45 H 4.572000 7.185131 6.065804 1.770807 0.000000 46 H 3.491011 6.391093 6.054250 4.763600 4.407400 47 H 4.894158 6.874331 5.987936 4.915781 4.826602 48 H 3.557143 5.135881 4.550702 4.420700 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789316669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000019 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2428 614. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000412 -0.000000112 -0.000000240 2 9 0.000000222 0.000000573 0.000000254 3 9 0.000000088 0.000000780 0.000000257 4 8 -0.000000173 0.000000493 -0.000000363 5 7 0.000000703 -0.000000306 0.000000050 6 7 -0.000000373 0.000000355 0.000000411 7 7 0.000000236 0.000000075 0.000000960 8 7 -0.000000042 -0.000000179 -0.000000032 9 7 -0.000000700 -0.000001137 -0.000000877 10 6 0.000000482 -0.000000682 0.000000412 11 6 0.000000346 0.000000095 0.000000821 12 6 -0.000000220 -0.000000429 0.000000428 13 6 0.000000232 0.000000760 -0.000000778 14 6 0.000000100 -0.000000060 0.000000175 15 6 0.000000513 0.000000572 -0.000000110 16 6 -0.000000150 -0.000000058 -0.000000079 17 6 -0.000000184 -0.000000242 -0.000000033 18 6 -0.000000010 -0.000000069 -0.000000620 19 6 0.000000014 -0.000001380 0.000000009 20 6 0.000000060 -0.000000709 -0.000000374 21 6 -0.000000021 -0.000000712 -0.000000644 22 6 -0.000000121 -0.000000901 -0.000000749 23 6 -0.000000649 -0.000000712 -0.000000898 24 6 -0.000000336 -0.000000739 -0.000000050 25 6 -0.000001038 -0.000000235 -0.000000026 26 6 0.000000238 0.000000457 0.000000621 27 6 0.000000020 0.000000535 0.000000324 28 6 0.000000130 0.000000491 0.000000203 29 6 0.000000497 0.000000962 0.000000398 30 6 0.000000175 0.000000761 0.000000270 31 6 0.000000254 0.000000632 0.000000606 32 1 0.000000269 -0.000000320 0.000000587 33 1 0.000000199 0.000000064 0.000000453 34 1 0.000000036 -0.000000559 0.000000487 35 1 -0.000000034 0.000000502 -0.000000086 36 1 -0.000000306 -0.000000234 -0.000000268 37 1 -0.000000397 -0.000000593 -0.000000274 38 1 -0.000000313 -0.000001047 -0.000000481 39 1 -0.000000465 -0.000000690 -0.000000459 40 1 -0.000000245 -0.000000301 -0.000000593 41 1 0.000000117 0.000000313 -0.000000068 42 1 0.000000241 0.000001001 0.000000334 43 1 0.000000398 0.000000929 0.000000253 44 1 0.000000307 0.000000522 0.000000117 45 1 0.000000377 -0.000000064 0.000000400 46 1 -0.000000421 0.000000458 -0.000000352 47 1 -0.000000405 0.000000369 -0.000000280 48 1 -0.000000063 0.000000772 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001380 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000828 RMS 0.000000165 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= 4.23D-11 DEPred=-1.33D-11 R=-3.17D+00 Trust test=-3.17D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00232 0.00310 0.00391 0.00746 Eigenvalues --- 0.00798 0.01002 0.01231 0.01587 0.01657 Eigenvalues --- 0.01821 0.01911 0.02020 0.02113 0.02127 Eigenvalues --- 0.02175 0.02192 0.02210 0.02218 0.02231 Eigenvalues --- 0.02234 0.02236 0.02255 0.02263 0.02273 Eigenvalues --- 0.02282 0.02300 0.02316 0.02363 0.02469 Eigenvalues --- 0.02504 0.02516 0.02728 0.03264 0.04337 Eigenvalues --- 0.04673 0.04937 0.05017 0.05417 0.05521 Eigenvalues --- 0.05616 0.06038 0.06657 0.06934 0.07281 Eigenvalues --- 0.07609 0.08466 0.08672 0.09540 0.12846 Eigenvalues --- 0.14288 0.15698 0.15807 0.15949 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16036 0.16051 0.16311 0.17442 0.18044 Eigenvalues --- 0.19105 0.19472 0.21314 0.21988 0.22155 Eigenvalues --- 0.22974 0.23215 0.23364 0.23566 0.23792 Eigenvalues --- 0.24170 0.24441 0.24781 0.24974 0.25008 Eigenvalues --- 0.25074 0.25649 0.26071 0.26480 0.27162 Eigenvalues --- 0.28670 0.29589 0.30271 0.30342 0.32172 Eigenvalues --- 0.33421 0.33514 0.34069 0.34502 0.34678 Eigenvalues --- 0.34741 0.34964 0.35056 0.35484 0.35530 Eigenvalues --- 0.35572 0.35577 0.35599 0.35615 0.35724 Eigenvalues --- 0.35883 0.36025 0.36210 0.36318 0.38574 Eigenvalues --- 0.39276 0.40098 0.40632 0.42227 0.42910 Eigenvalues --- 0.43459 0.43756 0.45719 0.46136 0.46806 Eigenvalues --- 0.47077 0.47294 0.47664 0.47917 0.48478 Eigenvalues --- 0.48587 0.49372 0.50985 0.51496 0.52491 Eigenvalues --- 0.52865 0.53857 0.55589 0.57576 0.61504 Eigenvalues --- 0.64724 0.67715 1.30292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.09318359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57449021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27963 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61456 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14566 A14 2.20819 0.00000 0.00000 0.00001 0.00001 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00001 0.00001 1.89716 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92280 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 0.00001 0.00001 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09005 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08107 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11368 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11372 D5 1.25200 0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85723 0.00000 0.00000 0.00001 0.00001 -0.85722 D7 -2.95498 -0.00000 0.00000 0.00000 0.00000 -2.95498 D8 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D9 3.11610 -0.00000 0.00000 0.00002 0.00002 3.11612 D10 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 D11 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0.00000 0.00000 0.00000 0.01407 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.959746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976158 7.927217 6.670267 2 9 0 -1.999781 10.814003 2.821646 3 9 0 2.357977 9.390853 -0.063532 4 8 0 1.085894 8.421940 4.459193 5 7 0 1.126944 11.191984 5.092789 6 7 0 2.131402 10.913681 5.954372 7 7 0 2.718956 12.602254 4.577012 8 7 0 -0.490013 7.382047 6.489537 9 7 0 3.765279 4.253823 11.995096 10 6 0 3.058284 11.782535 5.605722 11 6 0 1.499110 12.197899 4.282322 12 6 0 -0.103082 10.428068 5.111495 13 6 0 -0.055692 9.191847 4.174607 14 6 0 -1.349073 8.335766 4.370753 15 6 0 -1.361864 7.112887 3.442855 16 6 0 -1.474895 7.878242 5.800914 17 6 0 -2.192361 7.231994 8.032909 18 6 0 -0.872899 7.015620 7.765421 19 6 0 2.983676 4.723279 11.282513 20 6 0 0.122259 6.433591 8.683377 21 6 0 -0.113991 6.374882 10.060920 22 6 0 0.817826 5.813018 10.915489 23 6 0 2.013653 5.304270 10.400054 24 6 0 2.264860 5.365417 9.026996 25 6 0 1.324016 5.926450 8.180238 26 6 0 0.064267 9.651570 2.725018 27 6 0 1.173741 9.302372 1.959471 28 6 0 1.274965 9.743779 0.651901 29 6 0 0.308095 10.531842 0.054443 30 6 0 -0.803971 10.887755 0.806875 31 6 0 -0.902307 10.445337 2.112533 32 1 0 4.010773 11.832218 6.114334 33 1 0 0.857212 12.599530 3.511651 34 1 0 0.928640 7.988704 5.319971 35 1 0 -2.207885 8.968136 4.136662 36 1 0 -2.742490 7.007058 8.933741 37 1 0 -1.027131 6.786534 10.475308 38 1 0 0.628423 5.773444 11.981753 39 1 0 3.192822 4.971562 8.629094 40 1 0 1.513725 5.969061 7.115013 41 1 0 1.952144 8.688712 2.391538 42 1 0 0.426752 10.856161 -0.972136 43 1 0 -1.595472 11.502525 0.395465 44 1 0 -0.928308 11.083154 4.832848 45 1 0 -0.246548 10.104540 6.141777 46 1 0 -0.476026 6.499788 3.616226 47 1 0 -2.249519 6.504282 3.627340 48 1 0 -1.371590 7.421378 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909045 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651221 4.233783 4.797086 0.000000 5 N 5.475636 3.882959 5.598853 2.841878 0.000000 6 N 5.959752 5.185613 6.211724 3.088271 1.352299 7 N 7.659765 5.342811 5.654914 4.489521 2.188467 8 N 2.551625 5.245107 7.422201 2.772572 4.368189 9 N 9.343157 12.665862 13.182567 9.018987 10.136110 10 C 7.239559 5.854328 6.192820 4.061828 2.083728 11 C 6.630914 4.036209 5.244388 3.802617 1.344332 12 C 4.115652 2.998303 5.823533 2.421510 1.448062 13 C 4.044345 2.870779 4.881314 1.406046 2.498447 14 C 2.846415 2.994129 5.875229 2.438096 3.848373 15 C 3.699360 3.806717 5.596525 2.956024 5.055243 16 C 1.735501 4.215475 7.167330 2.941676 4.272223 17 C 1.718857 6.326543 9.535125 4.993433 5.945050 18 C 2.540486 6.335494 8.796181 4.092157 5.346433 19 C 8.188874 11.555001 12.284563 7.989954 9.143538 20 C 3.985439 7.619118 9.500119 4.767164 6.045166 21 C 4.700881 8.698799 10.849481 6.083545 7.030415 22 C 6.073390 9.922654 11.649544 6.968651 7.933012 23 C 6.759392 10.192991 11.238565 6.773066 7.976120 24 C 6.291682 9.294118 9.942359 5.621131 7.121919 25 C 4.977406 7.978115 9.001717 4.486686 6.107130 26 C 5.270916 2.370840 3.620096 2.358617 3.018028 27 C 6.426842 3.619340 2.345802 2.651695 3.659303 28 C 7.588983 4.071503 1.345109 4.034660 4.673402 29 C 7.831954 3.614321 2.348999 4.945552 5.146963 30 C 6.918276 2.344078 3.605030 4.794920 4.710631 31 C 5.604884 1.357648 4.059144 3.681561 3.682019 32 H 8.023422 6.928588 6.845293 4.787944 3.125688 33 H 6.819244 3.438986 5.032876 4.289801 2.133995 34 H 4.132133 4.774892 5.743791 0.976402 3.217443 35 H 2.844803 2.275918 6.218313 3.354301 4.120772 36 H 2.454508 7.238933 10.613584 6.056401 6.873067 37 H 4.424726 8.703166 11.371393 6.582785 7.281452 38 H 6.770793 10.780643 12.695113 7.988286 8.778777 39 H 7.115420 9.737746 9.787178 5.807954 7.447614 40 H 4.918457 7.365541 7.997058 3.640472 5.614082 41 H 6.570811 4.507723 2.585550 2.257600 3.774133 42 H 8.863679 4.503623 2.588884 5.988258 6.114438 43 H 7.352704 2.554189 4.505507 5.761390 5.438091 44 H 4.186853 2.294653 6.134989 3.358376 2.074482 45 H 3.531403 3.821051 6.767478 2.727202 2.041909 46 H 4.197067 4.643882 5.470873 2.616268 5.173631 47 H 3.436881 4.391492 6.571442 3.936289 5.960083 48 H 4.593299 3.476429 4.882483 3.361013 5.266107 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430650 6.419174 0.000000 9 N 9.138578 11.216909 7.629185 0.000000 10 C 1.317412 1.358428 5.721524 9.899770 0.000000 11 C 2.201081 1.318472 5.658696 11.301802 2.086848 12 C 2.437044 3.602312 3.365555 10.023447 3.474633 13 C 3.303885 4.414915 2.970339 10.007195 4.296115 14 C 4.611637 5.898671 2.477259 10.047360 5.729760 15 C 5.740789 6.933437 3.180385 10.373170 6.783901 16 C 4.716229 6.434486 1.300156 8.886153 5.985926 17 C 6.047319 8.056299 2.302716 7.749960 7.359887 18 C 5.244101 7.367350 1.381575 6.857869 6.545378 19 C 8.211975 10.349496 6.489081 1.157180 9.058952 20 C 5.617414 7.852228 2.467262 5.384278 6.833989 21 C 6.519680 8.768068 3.729685 4.825832 7.691218 22 C 7.235671 9.480734 4.874561 3.504871 8.297495 23 C 7.158453 9.363004 5.087007 2.591484 8.126794 24 C 6.343664 8.507666 4.253800 3.506638 7.315330 25 C 5.520764 7.713330 2.875401 4.828103 6.627938 26 C 4.036669 4.379930 4.430527 11.347577 4.669433 27 C 4.412784 4.486472 5.193960 11.528992 4.795608 28 C 5.497122 5.065815 6.539948 12.845596 5.645980 29 C 6.187036 5.527430 7.208927 13.926408 6.320164 30 C 5.925690 5.437320 6.684400 13.786347 6.224674 31 C 4.917567 4.882570 5.358349 12.561299 5.447636 32 H 2.097936 2.150607 6.340495 9.595607 1.080922 33 H 3.229943 2.145015 6.156699 12.250571 3.146002 34 H 3.225615 5.004205 1.936103 8.158011 4.360068 35 H 5.091034 6.137954 3.317044 10.938848 6.149106 36 H 6.920489 8.950681 3.344907 7.700860 8.217656 37 H 6.888290 9.090966 4.065648 5.629526 8.084770 38 H 8.062897 10.287525 5.831204 3.485583 9.092149 39 H 6.602236 8.652825 4.894018 3.488957 7.453069 40 H 5.116432 7.203699 2.530358 5.641519 6.201621 41 H 4.204332 4.547539 4.946221 10.732382 4.596332 42 H 7.133418 6.252686 8.281696 14.929357 7.145022 43 H 6.718465 6.108111 7.438958 14.691247 6.991611 44 H 3.263182 3.959248 4.078592 10.952959 4.120604 45 H 2.518824 4.181062 2.755391 9.197118 3.744988 46 H 5.634542 6.954935 3.005744 9.656007 6.660094 47 H 6.637043 7.922934 3.472536 10.548066 7.742526 48 H 6.093268 6.951985 4.187406 11.338437 6.996047 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551853 0.000000 14 C 4.799587 2.545372 1.563388 0.000000 15 C 5.894677 3.919096 2.561956 1.535120 0.000000 16 C 5.459877 2.976371 2.526770 1.506824 2.481730 17 C 7.235612 4.807769 4.826270 3.916738 4.666103 18 C 6.679402 4.390984 4.277586 3.673322 4.351221 19 C 10.347780 8.952886 8.929065 8.921614 9.276540 20 C 7.381887 5.363299 5.288540 4.937795 5.488820 21 C 8.360731 6.397285 6.525901 6.143981 6.775001 22 C 9.231997 7.472156 7.590719 7.341204 7.891830 23 C 9.231116 7.661771 7.625722 7.539918 7.941526 24 C 8.353509 6.824130 6.600925 6.600310 6.883997 25 C 7.386168 5.631906 5.348972 5.240457 5.573544 26 C 3.311761 2.515198 1.525464 2.537186 2.999008 27 C 3.726336 3.582279 2.535852 3.621215 3.663818 28 C 4.387813 4.717546 3.805881 4.764235 4.654447 29 C 4.697789 5.074801 4.347836 5.118543 5.095032 30 C 4.370285 4.385465 3.844169 4.417126 4.637807 31 C 3.680524 3.103680 2.557370 3.122410 3.617481 32 H 3.130247 4.461068 5.222092 6.632737 7.633748 33 H 1.080404 2.863024 3.589597 4.877031 5.918807 34 H 4.372582 2.656767 1.930887 2.491875 3.088208 35 H 4.918780 2.740784 2.164121 1.091901 2.153849 36 H 8.159148 5.768826 5.885707 4.952569 5.662788 37 H 8.603362 6.548674 6.813814 6.306295 7.047975 38 H 10.065434 8.330731 8.550148 8.270629 8.869506 39 H 8.601339 7.280793 6.943062 7.076733 7.226861 40 H 6.842717 5.148873 4.636314 4.618210 4.802301 41 H 4.011820 3.827203 2.732012 3.865216 3.817216 42 H 5.528068 6.121646 5.430621 6.168663 6.058331 43 H 5.016736 5.061879 4.689570 5.088417 5.348838 44 H 2.727287 1.089853 2.184441 2.817573 4.228838 45 H 3.299552 1.089373 2.176969 2.735077 4.180681 46 H 6.067398 4.219751 2.781304 2.168488 1.091172 47 H 6.848247 4.712324 3.512176 2.172050 1.091956 48 H 5.883335 4.245265 2.833545 2.176140 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738254 6.606431 5.700696 0.000000 20 C 3.598127 2.533382 1.473683 4.227101 0.000000 21 C 4.718030 3.027721 2.501161 3.716937 1.398887 22 C 5.973324 4.402724 3.771967 2.452172 2.418935 23 C 6.320394 5.197119 4.266403 1.434305 2.792797 24 C 5.541450 4.933471 3.763014 2.452834 2.418638 25 C 4.159877 3.753805 2.486926 3.718360 1.398055 26 C 3.869734 6.254633 5.764735 10.297656 6.772060 27 C 4.878534 7.245948 6.567117 10.543390 7.385556 28 C 6.128155 8.532918 7.915702 11.880026 8.763029 29 C 6.575908 8.988727 8.556737 12.921598 9.554513 30 C 5.869218 8.216312 7.963638 12.731301 9.095975 31 C 4.530120 6.858621 6.612032 11.486137 7.766585 32 H 6.769395 7.957504 7.055207 8.848842 7.132019 33 H 5.741951 7.651936 7.229653 11.266919 8.081195 34 H 2.453668 4.203961 3.189461 7.101977 3.792246 35 H 2.120112 4.265580 4.331558 9.799709 5.703167 36 H 3.490038 1.079229 2.204635 6.597072 2.932292 37 H 4.821025 2.742536 2.723923 4.582049 2.157935 38 H 6.859803 5.067303 4.644828 2.671891 3.401658 39 H 6.183443 5.870705 4.631867 2.673204 3.401298 40 H 3.782020 4.021517 2.685943 4.591382 2.147494 41 H 4.901561 7.150107 6.297518 9.789697 6.929740 42 H 7.639271 10.054112 9.632432 13.940105 10.624536 43 H 6.509135 8.770648 8.658561 13.618171 9.865809 44 H 3.392251 5.164268 5.014767 9.866601 6.127700 45 H 2.565429 3.951468 3.545414 8.112921 4.480137 46 H 2.769609 4.794687 4.199930 8.596365 5.102779 47 H 2.685560 4.465632 4.390930 9.442456 5.585145 48 H 3.436810 5.699328 5.407603 10.257443 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397187 0.000000 25 C 2.409547 2.784007 2.406302 1.384538 0.000000 26 C 8.036412 9.076682 9.033565 7.932758 6.724799 27 C 8.709875 9.618343 9.377297 8.163336 7.079363 28 C 10.090010 11.000050 10.736916 9.502219 8.440987 29 C 10.843803 11.852825 11.716147 10.536963 9.395227 30 C 10.318888 11.426603 11.451785 10.367465 9.138345 31 C 8.964759 10.095012 10.179214 9.145837 7.886311 32 H 7.897578 8.335272 8.060396 7.304199 6.809164 33 H 9.087486 10.043660 10.099914 9.205047 8.157427 34 H 5.115477 6.004641 5.847280 4.733831 3.548287 35 H 6.797514 8.066113 8.394961 7.543235 6.170631 36 H 2.929025 4.246046 5.260272 5.270412 4.274570 37 H 1.083974 2.131984 3.383657 3.867090 3.396318 38 H 2.145345 1.083678 2.154242 3.402206 3.867658 39 H 3.867097 3.402390 2.153469 1.083770 2.146094 40 H 3.390061 3.866813 3.388712 2.141091 1.082825 41 H 8.272977 9.067196 8.694513 7.427745 6.444664 42 H 11.920679 12.919050 12.754154 11.554633 10.434226 43 H 11.041220 12.201041 12.309994 11.272515 10.010930 44 H 7.082632 8.235402 8.546602 7.776871 6.547487 45 H 5.411803 6.506795 6.803236 6.090234 4.906978 46 H 6.456063 7.444793 7.324485 6.170550 4.939542 47 H 6.779984 7.937479 8.092238 7.129721 5.816607 48 H 7.837415 8.941987 8.944503 7.837000 6.554123 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392648 2.374820 2.714063 2.389202 1.382080 32 H 5.640709 5.631320 6.456346 7.219632 7.227925 33 H 3.152462 3.657965 4.063004 4.065606 3.606316 34 H 3.200944 3.616456 4.999110 5.880341 5.636885 35 H 2.760887 4.035749 4.987527 5.043793 4.091869 36 H 7.308869 8.321404 9.603044 10.028565 9.212145 37 H 8.334661 9.148374 10.514003 11.153680 10.504685 38 H 10.052128 10.639400 12.022775 12.845454 12.372786 39 H 8.157723 8.204661 9.491461 10.618993 10.590694 40 H 5.910487 6.148672 7.488479 8.492595 8.328137 41 H 2.145317 1.081282 2.144312 3.400300 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163459 43 H 3.406990 3.867212 3.376145 2.163813 1.083363 44 H 2.734517 3.980715 4.912093 4.966467 4.032629 45 H 3.460639 4.489139 5.708229 6.127467 5.420823 46 H 3.319624 3.649801 4.730398 5.436783 5.220561 47 H 4.009141 4.725442 5.636449 5.960556 5.409202 48 H 2.672748 3.194926 3.929411 4.240285 3.855363 31 32 33 34 35 31 C 0.000000 32 H 6.486618 0.000000 33 H 3.113517 4.160249 0.000000 34 H 4.435659 4.990306 4.953265 0.000000 35 H 2.825555 7.126420 4.792962 3.492462 0.000000 36 H 7.857285 8.765717 8.580947 5.244059 5.209951 37 H 9.128988 8.358079 9.264674 5.643381 6.806761 38 H 11.025934 9.087114 10.880736 7.026866 8.932869 39 H 9.444462 7.352663 9.477826 5.017964 8.082214 40 H 7.134358 6.450831 7.574849 2.764681 5.631643 41 H 3.363252 5.289499 4.212841 3.180141 4.519887 42 H 3.383837 8.000997 4.830008 6.932879 6.050270 43 H 2.132240 8.015245 4.114571 6.555062 4.560125 44 H 2.794209 5.157308 2.689431 3.641588 2.568131 45 H 4.096458 4.594606 3.789567 2.556011 3.026341 46 H 4.243838 7.403156 6.244623 2.663213 3.059890 47 H 4.431877 8.588556 6.842310 3.894766 2.516290 48 H 3.073272 7.889871 5.746748 3.763179 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743477 4.291362 4.950473 2.471196 0.000000 41 H 8.226055 8.822794 10.110552 7.366383 5.468083 42 H 11.089909 12.235996 13.916821 11.595829 9.511426 43 H 9.717357 11.143016 13.115264 11.548761 9.243303 44 H 6.059962 7.092817 9.040093 8.291366 6.109480 45 H 4.859958 5.513435 7.323202 6.660591 4.598688 46 H 5.802598 6.887158 8.469323 6.397247 4.059839 47 H 5.352915 6.961936 8.866391 7.548897 5.158714 48 H 6.692596 8.111357 9.929708 8.104614 5.718542 41 42 43 44 45 41 H 0.000000 42 H 4.282400 0.000000 43 H 4.948477 2.525372 0.000000 44 H 4.471057 5.965363 4.506812 0.000000 45 H 4.571992 7.185125 6.065811 1.770812 0.000000 46 H 3.491026 6.391092 6.054241 4.763609 4.407415 47 H 4.894171 6.874333 5.987923 4.915783 4.826608 48 H 3.557156 5.135879 4.550682 4.420689 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771975 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303105 0.0724364 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4804641612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 0.000000451 0.000000023 2 9 0.000000622 0.000000421 0.000000376 3 9 0.000000700 0.000000459 -0.000000266 4 8 0.000000565 -0.000000807 0.000000836 5 7 -0.000001020 0.000001417 0.000000266 6 7 0.000001693 -0.000001016 0.000000867 7 7 0.000000304 -0.000000002 0.000000250 8 7 -0.000000526 0.000000124 -0.000000506 9 7 -0.000000386 -0.000001374 -0.000000483 10 6 -0.000000131 -0.000000252 0.000000809 11 6 0.000000244 -0.000000459 0.000000587 12 6 0.000000550 -0.000000394 -0.000000262 13 6 -0.000000428 0.000000554 0.000001069 14 6 0.000000135 0.000000512 -0.000000139 15 6 -0.000000784 0.000000638 -0.000000223 16 6 0.000000140 0.000000246 -0.000000375 17 6 -0.000000382 -0.000000023 -0.000000757 18 6 -0.000000220 -0.000000615 0.000000393 19 6 -0.000000685 -0.000000976 -0.000000883 20 6 -0.000000575 -0.000000189 0.000000046 21 6 -0.000000570 -0.000000496 -0.000000412 22 6 0.000000031 -0.000001092 -0.000000161 23 6 -0.000000399 -0.000000952 0.000000217 24 6 -0.000000569 -0.000000601 -0.000000951 25 6 0.000000834 -0.000001028 -0.000000784 26 6 -0.000000339 0.000000428 -0.000000403 27 6 0.000000805 0.000000309 -0.000000553 28 6 -0.000000491 0.000001040 0.000001114 29 6 0.000000132 0.000000687 -0.000000242 30 6 0.000000739 0.000000786 0.000000295 31 6 -0.000000247 0.000000786 0.000000406 32 1 0.000000305 -0.000000401 0.000000508 33 1 0.000000615 0.000000649 0.000000924 34 1 -0.000000092 0.000000569 -0.000000804 35 1 0.000000029 0.000000491 0.000000014 36 1 0.000000111 -0.000000417 -0.000000298 37 1 -0.000000050 -0.000000646 -0.000000303 38 1 -0.000000338 -0.000000964 -0.000000332 39 1 -0.000000239 -0.000000866 -0.000000500 40 1 -0.000000305 -0.000000430 -0.000000159 41 1 -0.000000052 0.000000506 0.000000140 42 1 0.000000343 0.000000972 0.000000495 43 1 0.000000182 0.000000959 0.000000681 44 1 0.000000002 -0.000000051 0.000000485 45 1 -0.000000195 0.000000011 0.000000201 46 1 0.000000264 0.000000165 -0.000000357 47 1 0.000000182 0.000000556 -0.000000470 48 1 0.000000064 0.000000311 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001340 RMS 0.000000259 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 84 88 90 91 DE= 4.68D-11 DEPred=-4.96D-11 R=-9.44D-01 Trust test=-9.44D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00307 0.00378 0.00510 0.00763 Eigenvalues --- 0.01012 0.01195 0.01289 0.01578 0.01647 Eigenvalues --- 0.01828 0.01912 0.02039 0.02123 0.02127 Eigenvalues --- 0.02177 0.02193 0.02213 0.02221 0.02225 Eigenvalues --- 0.02234 0.02236 0.02254 0.02263 0.02275 Eigenvalues --- 0.02284 0.02300 0.02341 0.02370 0.02439 Eigenvalues --- 0.02516 0.02526 0.02739 0.03288 0.04269 Eigenvalues --- 0.04648 0.04868 0.05036 0.05456 0.05519 Eigenvalues --- 0.05617 0.06078 0.06660 0.06854 0.06944 Eigenvalues --- 0.07664 0.08454 0.08620 0.09545 0.12870 Eigenvalues --- 0.14758 0.15599 0.15801 0.15938 0.15981 Eigenvalues --- 0.15996 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16036 0.16086 0.16252 0.17421 0.18009 Eigenvalues --- 0.19118 0.19489 0.21311 0.21942 0.22058 Eigenvalues --- 0.22787 0.23176 0.23367 0.23523 0.23840 Eigenvalues --- 0.24111 0.24500 0.24782 0.24956 0.25007 Eigenvalues --- 0.25100 0.25764 0.26331 0.26503 0.26816 Eigenvalues --- 0.28651 0.29619 0.30232 0.30332 0.32268 Eigenvalues --- 0.33304 0.33738 0.33996 0.34580 0.34689 Eigenvalues --- 0.34763 0.34964 0.35034 0.35491 0.35529 Eigenvalues --- 0.35564 0.35577 0.35601 0.35611 0.35819 Eigenvalues --- 0.35913 0.36010 0.36244 0.36330 0.38717 Eigenvalues --- 0.39256 0.40163 0.40908 0.42408 0.42863 Eigenvalues --- 0.43389 0.43476 0.46002 0.46168 0.46707 Eigenvalues --- 0.47111 0.47352 0.47826 0.47920 0.48501 Eigenvalues --- 0.48596 0.49487 0.50923 0.51402 0.52550 Eigenvalues --- 0.52913 0.53855 0.55446 0.56698 0.60691 Eigenvalues --- 0.64381 0.67301 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.56471058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57752242D-03 Quartic linear search produced a step of -0.60921. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90095 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61456 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 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-3.14101 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.125369D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927262 6.670277 2 9 0 -1.999778 10.813988 2.821649 3 9 0 2.357995 9.390874 -0.063525 4 8 0 1.085909 8.421945 4.459201 5 7 0 1.126922 11.192005 5.092782 6 7 0 2.131407 10.913707 5.954338 7 7 0 2.718892 12.602319 4.576995 8 7 0 -0.490010 7.382028 6.489532 9 7 0 3.765252 4.253765 11.995092 10 6 0 3.058262 11.782586 5.605681 11 6 0 1.499048 12.197942 4.282326 12 6 0 -0.103087 10.428061 5.111500 13 6 0 -0.055683 9.191844 4.174610 14 6 0 -1.349057 8.335752 4.370749 15 6 0 -1.361826 7.112867 3.442860 16 6 0 -1.474886 7.878240 5.800912 17 6 0 -2.192348 7.232035 8.032921 18 6 0 -0.872894 7.015626 7.765424 19 6 0 2.983654 4.723232 11.282511 20 6 0 0.122258 6.433583 8.683379 21 6 0 -0.113965 6.374933 10.060928 22 6 0 0.817845 5.813056 10.915497 23 6 0 2.013637 5.304236 10.400053 24 6 0 2.264818 5.365323 9.026987 25 6 0 1.323981 5.926370 8.180231 26 6 0 0.064277 9.651570 2.725022 27 6 0 1.173756 9.302381 1.959477 28 6 0 1.274978 9.743791 0.651908 29 6 0 0.308104 10.531849 0.054448 30 6 0 -0.803965 10.887752 0.806880 31 6 0 -0.902300 10.445331 2.112537 32 1 0 4.010763 11.832280 6.114271 33 1 0 0.857125 12.599576 3.511678 34 1 0 0.928649 7.988694 5.319970 35 1 0 -2.207873 8.968112 4.136645 36 1 0 -2.742472 7.007122 8.933761 37 1 0 -1.027077 6.786643 10.475321 38 1 0 0.628464 5.773528 11.981766 39 1 0 3.192753 4.971413 8.629080 40 1 0 1.513668 5.968938 7.115000 41 1 0 1.952163 8.688727 2.391543 42 1 0 0.426760 10.856169 -0.972129 43 1 0 -1.595470 11.502517 0.395470 44 1 0 -0.928329 11.083131 4.832863 45 1 0 -0.246535 10.104528 6.141783 46 1 0 -0.475989 6.499771 3.616252 47 1 0 -2.249481 6.504258 3.627333 48 1 0 -1.371533 7.421348 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797090 0.000000 5 N 5.475596 3.882937 5.598850 2.841890 0.000000 6 N 5.959736 5.185593 6.211686 3.088265 1.352300 7 N 7.659724 5.342772 5.654914 4.489547 2.188467 8 N 2.551625 5.245105 7.422207 2.772579 4.368215 9 N 9.343157 12.665866 13.182583 9.018994 10.136164 10 C 7.239537 5.854297 6.192782 4.061835 2.083728 11 C 6.630862 4.036173 5.244410 3.802647 1.344331 12 C 4.115606 2.998299 5.823535 2.421509 1.448062 13 C 4.044329 2.870777 4.881315 1.406047 2.498447 14 C 2.846417 2.994128 5.875228 2.438096 3.848374 15 C 3.699388 3.806729 5.596527 2.956017 5.055243 16 C 1.735501 4.215465 7.167333 2.941679 4.272224 17 C 1.718857 6.326518 9.535127 4.993429 5.945026 18 C 2.540486 6.335482 8.796185 4.092157 5.346439 19 C 8.188874 11.555004 12.284579 7.989962 9.143589 20 C 3.985439 7.619112 9.500127 4.767167 6.045189 21 C 4.700881 8.698774 10.849472 6.083527 7.030395 22 C 6.073391 9.922636 11.649539 6.968638 7.933008 23 C 6.759391 10.192992 11.238579 6.773073 7.976165 24 C 6.291681 9.294135 9.942392 5.621160 7.122008 25 C 4.977406 7.978132 9.001748 4.486718 6.107215 26 C 5.270902 2.370839 3.620097 2.358619 3.018019 27 C 6.426837 3.619340 2.345802 2.651699 3.659300 28 C 7.588976 4.071502 1.345110 4.034663 4.673394 29 C 7.831942 3.614321 2.348999 4.945555 5.146949 30 C 6.918256 2.344078 3.605030 4.794922 4.710611 31 C 5.604862 1.357647 4.059144 3.681562 3.682001 32 H 8.023411 6.928556 6.845237 4.787945 3.125689 33 H 6.819177 3.438947 5.032937 4.289841 2.133995 34 H 4.132128 4.774891 5.743793 0.976402 3.217472 35 H 2.844801 2.275913 6.218304 3.354301 4.120772 36 H 2.454510 7.238905 10.613586 6.056395 6.873033 37 H 4.424728 8.703123 11.371367 6.582751 7.281390 38 H 6.770794 10.780614 12.695098 7.988264 8.778750 39 H 7.115419 9.737778 9.787229 5.808000 7.447740 40 H 4.918454 7.365574 7.997109 3.640534 5.614211 41 H 6.570812 4.507723 2.585550 2.257604 3.774138 42 H 8.863668 4.503623 2.588884 5.988261 6.114423 43 H 7.352680 2.554189 4.505508 5.761391 5.438068 44 H 4.186780 2.294652 6.135004 3.358376 2.074481 45 H 3.531365 3.821059 6.767476 2.727192 2.041909 46 H 4.197089 4.643899 5.470895 2.616264 5.173637 47 H 3.436929 4.391497 6.571440 3.936287 5.960085 48 H 4.593329 3.476453 4.882471 3.360995 5.266101 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430690 6.419212 0.000000 9 N 9.138653 11.217013 7.629185 0.000000 10 C 1.317411 1.358429 5.721568 9.899876 0.000000 11 C 2.201082 1.318472 5.658723 11.301875 2.086848 12 C 2.437045 3.602312 3.365561 10.023463 3.474634 13 C 3.303877 4.414919 2.970344 10.007203 4.296109 14 C 4.611641 5.898672 2.477255 10.047356 5.729763 15 C 5.740782 6.933441 3.180365 10.373141 6.783896 16 C 4.716243 6.434490 1.300156 8.886153 5.985939 17 C 6.047319 8.056280 2.302716 7.749960 7.359885 18 C 5.244129 7.367369 1.381575 6.857869 6.545409 19 C 8.212049 10.349592 6.489082 1.157179 9.059054 20 C 5.617460 7.852273 2.467262 5.384278 6.834045 21 C 6.519682 8.768063 3.729681 4.825833 7.691226 22 C 7.235688 9.480752 4.874558 3.504871 8.297524 23 C 7.158521 9.363087 5.087007 2.591484 8.126885 24 C 6.343779 8.507803 4.253804 3.506638 7.315473 25 C 5.520875 7.713454 2.875406 4.828103 6.628069 26 C 4.036644 4.379920 4.430530 11.347586 4.669407 27 C 4.412752 4.486472 5.193966 11.529005 4.795579 28 C 5.497084 5.065805 6.539952 12.845609 5.645941 29 C 6.186998 5.527402 7.208929 13.926420 6.320118 30 C 5.925656 5.437281 6.684400 13.786356 6.224630 31 C 4.917539 4.882538 5.358349 12.561307 5.447601 32 H 2.097936 2.150607 6.340546 9.595740 1.080922 33 H 3.229943 2.145014 6.156719 12.250635 3.146001 34 H 3.225640 5.004249 1.936108 8.158019 4.360103 35 H 5.091041 6.137946 3.317046 10.938852 6.149106 36 H 6.920482 8.950650 3.344906 7.700856 8.217645 37 H 6.888248 9.090907 4.065640 5.629528 8.084728 38 H 8.062888 10.287512 5.831199 3.485584 9.092148 39 H 6.602391 8.653015 4.894024 3.488955 7.453262 40 H 5.116589 7.203872 2.530367 5.641520 6.201799 41 H 4.204304 4.547557 4.946230 10.732396 4.596314 42 H 7.133378 6.252655 8.281698 14.929370 7.144973 43 H 6.718432 6.108063 7.438956 14.691255 6.991564 44 H 3.263188 3.959245 4.078583 10.952966 4.120606 45 H 2.518832 4.181061 2.755398 9.197124 3.744992 46 H 5.634535 6.954953 3.005714 9.655963 6.660097 47 H 6.637045 7.922937 3.472521 10.548039 7.742528 48 H 6.093249 6.951978 4.187387 11.338402 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551851 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894683 3.919094 2.561956 1.535119 0.000000 16 C 5.459873 2.976359 2.526768 1.506823 2.481731 17 C 7.235579 4.807733 4.826257 3.916738 4.666115 18 C 6.679407 4.390971 4.277582 3.673320 4.351214 19 C 10.347847 8.952901 8.929073 8.921611 9.276513 20 C 7.381914 5.363297 5.288541 4.937792 5.488804 21 C 8.360711 6.397250 6.525882 6.143973 6.774993 22 C 9.231997 7.472133 7.590706 7.341197 7.891817 23 C 9.231174 7.661782 7.625728 7.539914 7.941501 24 C 8.353615 6.824172 6.600951 6.600310 6.883962 25 C 7.386266 5.631949 5.348999 5.240458 5.573510 26 C 3.311762 2.515199 1.525464 2.537185 2.999013 27 C 3.726354 3.582281 2.535853 3.621215 3.663820 28 C 4.387824 4.717547 3.805881 4.764233 4.654451 29 C 4.697783 5.074802 4.347836 5.118542 5.095040 30 C 4.370262 4.385464 3.844168 4.417125 4.637818 31 C 3.680503 3.103678 2.557369 3.122409 3.617491 32 H 3.130247 4.461070 5.222085 6.632741 7.633742 33 H 1.080404 2.863025 3.589614 4.877031 5.918822 34 H 4.372622 2.656774 1.930888 2.491869 3.088185 35 H 4.918770 2.740788 2.164122 1.091901 2.153849 36 H 8.159103 5.768783 5.885693 4.952569 5.662805 37 H 8.603293 6.548607 6.813777 6.306283 7.047977 38 H 10.065406 8.330690 8.550125 8.270620 8.869498 39 H 8.601490 7.280862 6.943104 7.076737 7.226817 40 H 6.842861 5.148950 4.636365 4.618216 4.802254 41 H 4.011853 3.827206 2.732013 3.865217 3.817214 42 H 5.528061 6.121647 5.430621 6.168661 6.058340 43 H 5.016703 5.061877 4.689568 5.088415 5.348851 44 H 2.727280 1.089853 2.184439 2.817561 4.228833 45 H 3.299549 1.089373 2.176968 2.735084 4.180682 46 H 6.067419 4.219749 2.781309 2.168488 1.091172 47 H 6.848250 4.712323 3.512176 2.172050 1.091956 48 H 5.883336 4.245264 2.833540 2.176140 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227101 0.000000 21 C 4.718027 3.027724 2.501160 3.716938 1.398887 22 C 5.973322 4.402727 3.771967 2.452172 2.418935 23 C 6.320394 5.197118 4.266402 1.434305 2.792796 24 C 5.541452 4.933468 3.763014 2.452834 2.418637 25 C 4.159880 3.753802 2.486926 3.718360 1.398056 26 C 3.869732 6.254622 5.764732 10.297665 6.772061 27 C 4.878536 7.245945 6.567118 10.543402 7.385561 28 C 6.128155 8.532914 7.915702 11.880039 8.763034 29 C 6.575906 8.988718 8.556735 12.921610 9.554515 30 C 5.869212 8.216297 7.963632 12.731309 9.095974 31 C 4.530113 6.858604 6.612025 11.486144 7.766583 32 H 6.769415 7.957516 7.055251 8.848968 7.132091 33 H 5.741940 7.651889 7.229647 11.266977 8.081212 34 H 2.453668 4.203958 3.189461 7.101985 3.792250 35 H 2.120112 4.265580 4.331559 9.799713 5.703169 36 H 3.490038 1.079229 2.204634 6.597068 2.932289 37 H 4.821018 2.742544 2.723921 4.582050 2.157934 38 H 6.859799 5.067307 4.644828 2.671891 3.401658 39 H 6.183448 5.870701 4.631867 2.673203 3.401298 40 H 3.782025 4.021511 2.685942 4.591383 2.147493 41 H 4.901566 7.150110 6.297523 9.789711 6.929749 42 H 7.639268 10.054104 9.632430 13.940117 10.624539 43 H 6.509127 8.770629 8.658552 13.618178 9.865805 44 H 3.392222 5.164209 5.014736 9.866605 6.127683 45 H 2.565424 3.951431 3.545398 8.112926 4.480129 46 H 2.769605 4.794692 4.199913 8.596323 5.102750 47 H 2.685566 4.465661 4.390932 9.442432 5.585135 48 H 3.436811 5.699342 5.407596 10.257411 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784007 2.406302 1.384538 0.000000 26 C 8.036395 9.076669 9.033572 7.932783 6.724825 27 C 8.709862 9.618335 9.377308 8.163366 7.079392 28 C 10.089997 11.000041 10.736927 9.502248 8.441016 29 C 10.843788 11.852814 11.716156 10.536990 9.395253 30 C 10.318868 11.426589 11.451790 10.367488 9.138367 31 C 8.964739 10.094998 10.179218 9.145859 7.886333 32 H 7.897602 8.335320 8.060509 7.304367 6.809314 33 H 9.087457 10.043651 10.099961 9.205142 8.157512 34 H 5.115462 6.004632 5.847287 4.733857 3.548318 35 H 6.797511 8.066113 8.394964 7.543242 6.170638 36 H 2.929031 4.246048 5.260267 5.270403 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396318 38 H 2.145345 1.083678 2.154241 3.402206 3.867658 39 H 3.867097 3.402389 2.153469 1.083771 2.146094 40 H 3.390061 3.866813 3.388713 2.141091 1.082825 41 H 8.272968 9.067191 8.694526 7.427778 6.444698 42 H 11.920664 12.919040 12.754163 11.554660 10.434252 43 H 11.041198 12.201025 12.309997 11.272536 10.010949 44 H 7.082583 8.235365 8.546601 7.776901 6.547515 45 H 5.411761 6.506764 6.803238 6.090268 4.907015 46 H 6.456044 7.444767 7.324446 6.170499 4.939492 47 H 6.779992 7.937479 8.092216 7.129680 5.816568 48 H 7.837405 8.941970 8.944474 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374821 2.714063 2.389203 1.382080 32 H 5.640678 5.631280 6.456293 7.219575 7.227873 33 H 3.152486 3.658015 4.063052 4.065631 3.606313 34 H 3.200945 3.616457 4.999111 5.880342 5.636884 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308857 8.321401 9.603039 10.028555 9.212128 37 H 8.334626 9.148344 10.513972 11.153647 10.504647 38 H 10.052105 10.639381 12.022756 12.845433 12.372761 39 H 8.157765 8.204709 9.491509 10.619038 10.590734 40 H 5.910534 6.148724 7.488528 8.492639 8.328177 41 H 2.145318 1.081282 2.144311 3.400300 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406990 3.867212 3.376144 2.163813 1.083363 44 H 2.734525 3.980727 4.912106 4.966480 4.032640 45 H 3.460640 4.489138 5.708228 6.127469 5.420827 46 H 3.319641 3.649820 4.730421 5.436809 5.220585 47 H 4.009142 4.725441 5.636448 5.960556 5.409204 48 H 2.672748 3.194915 3.929405 4.240291 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486578 0.000000 33 H 3.113509 4.160249 0.000000 34 H 4.435658 4.990340 4.953308 0.000000 35 H 2.825546 7.126423 4.792945 3.492461 0.000000 36 H 7.857265 8.765721 8.580887 5.244054 5.209952 37 H 9.128950 8.358052 9.264594 5.643353 6.806754 38 H 11.025909 9.087129 10.880698 7.026849 8.932866 39 H 9.444500 7.352885 9.477966 5.018004 8.082224 40 H 7.134398 6.451025 7.574981 2.764741 5.631652 41 H 3.363252 5.289467 4.212903 3.180143 4.519882 42 H 3.383837 8.000934 4.830032 6.932879 6.050258 43 H 2.132239 8.015191 4.114549 6.555061 4.560114 44 H 2.794216 5.157312 2.689420 3.641590 2.568124 45 H 4.096462 4.594613 3.789562 2.556010 3.026363 46 H 4.243859 7.403154 6.244657 2.663185 3.059891 47 H 4.431880 8.588559 6.842314 3.894750 2.516287 48 H 3.073288 7.889846 5.746764 3.763150 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282025 4.950821 4.296448 0.000000 40 H 4.743464 4.291361 4.950473 2.471198 0.000000 41 H 8.226057 8.822769 10.110536 7.366434 5.468141 42 H 11.089899 12.235963 13.916800 11.595874 9.511470 43 H 9.717335 11.142976 13.115237 11.548798 9.243339 44 H 6.059895 7.092734 9.040038 8.291422 6.109539 45 H 4.859915 5.513361 7.323154 6.660647 4.598758 46 H 5.802608 6.887149 8.469302 6.397187 4.059773 47 H 5.352951 6.961964 8.866402 7.548841 5.158651 48 H 6.692615 8.111357 9.929696 8.104567 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525373 0.000000 44 H 4.471068 5.965377 4.506820 0.000000 45 H 4.571987 7.185127 6.065815 1.770813 0.000000 46 H 3.491040 6.391119 6.054266 4.763606 4.407406 47 H 4.894170 6.874333 5.987926 4.915773 4.826613 48 H 3.557137 5.135885 4.550703 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803230566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000016 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000003 0.000017 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000590 0.000000322 -0.000000016 2 9 0.000000287 0.000000641 0.000000420 3 9 0.000000331 0.000000581 0.000000057 4 8 0.000000313 -0.000000580 0.000000405 5 7 -0.000000530 0.000000480 0.000001009 6 7 0.000000890 -0.000000976 0.000000263 7 7 0.000000817 -0.000000438 0.000000115 8 7 -0.000000323 0.000000195 -0.000000446 9 7 -0.000000092 -0.000001511 -0.000000210 10 6 -0.000000196 0.000000595 0.000000941 11 6 0.000000235 -0.000000039 0.000000411 12 6 0.000000697 0.000000569 0.000000061 13 6 -0.000000337 -0.000000318 0.000001054 14 6 -0.000000069 0.000000875 -0.000000434 15 6 -0.000000777 0.000000267 -0.000000383 16 6 0.000000327 0.000000037 -0.000000269 17 6 -0.000000127 -0.000000214 -0.000000446 18 6 -0.000000369 -0.000000506 0.000000283 19 6 -0.000001169 -0.000000714 -0.000001346 20 6 -0.000000536 -0.000000220 -0.000000403 21 6 -0.000000512 -0.000000674 0.000000041 22 6 -0.000000489 -0.000000878 -0.000000020 23 6 0.000000065 -0.000001137 0.000000029 24 6 -0.000000310 -0.000000687 -0.000000806 25 6 0.000000527 -0.000000749 -0.000000716 26 6 0.000000069 0.000000491 -0.000000373 27 6 0.000000165 0.000000415 -0.000000015 28 6 0.000000175 0.000000905 0.000000230 29 6 0.000000029 0.000000676 0.000000219 30 6 0.000000380 0.000000870 0.000000417 31 6 0.000000239 0.000000512 -0.000000039 32 1 0.000000203 -0.000000480 0.000000607 33 1 0.000000548 0.000000546 0.000000818 34 1 -0.000000084 0.000000658 -0.000000640 35 1 0.000000219 0.000000323 0.000000114 36 1 -0.000000091 -0.000000382 -0.000000312 37 1 -0.000000063 -0.000000765 -0.000000307 38 1 -0.000000394 -0.000001021 -0.000000401 39 1 -0.000000247 -0.000000741 -0.000000537 40 1 -0.000000219 -0.000000436 -0.000000148 41 1 0.000000022 0.000000406 0.000000193 42 1 0.000000405 0.000001002 0.000000386 43 1 0.000000263 0.000000972 0.000000618 44 1 0.000000154 -0.000000127 0.000000617 45 1 -0.000000233 -0.000000070 -0.000000010 46 1 0.000000211 0.000000249 -0.000000327 47 1 0.000000190 0.000000639 -0.000000417 48 1 -0.000000003 0.000000436 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000829 RMS 0.000000186 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 90 92 DE= -4.77D-11 DEPred=-1.13D-10 R= 4.24D-01 Trust test= 4.24D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00308 0.00325 0.00411 0.00784 Eigenvalues --- 0.00888 0.01013 0.01205 0.01620 0.01650 Eigenvalues --- 0.01821 0.01907 0.02013 0.02114 0.02126 Eigenvalues --- 0.02176 0.02193 0.02218 0.02223 0.02233 Eigenvalues --- 0.02235 0.02241 0.02253 0.02263 0.02274 Eigenvalues --- 0.02287 0.02299 0.02332 0.02373 0.02479 Eigenvalues --- 0.02510 0.02531 0.02734 0.03315 0.04376 Eigenvalues --- 0.04711 0.05006 0.05083 0.05376 0.05511 Eigenvalues --- 0.05621 0.06031 0.06659 0.06976 0.07513 Eigenvalues --- 0.07672 0.08459 0.08624 0.09581 0.12844 Eigenvalues --- 0.15012 0.15284 0.15831 0.15928 0.15984 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16041 0.16092 0.16303 0.17383 0.18062 Eigenvalues --- 0.19064 0.19426 0.21497 0.21657 0.22028 Eigenvalues --- 0.22753 0.23124 0.23394 0.23586 0.23900 Eigenvalues --- 0.24125 0.24594 0.24816 0.24930 0.25019 Eigenvalues --- 0.25093 0.25763 0.26063 0.26614 0.27228 Eigenvalues --- 0.28753 0.29673 0.30264 0.30376 0.32340 Eigenvalues --- 0.33274 0.33724 0.33803 0.34580 0.34699 Eigenvalues --- 0.34782 0.34988 0.35030 0.35488 0.35528 Eigenvalues --- 0.35568 0.35575 0.35586 0.35605 0.35825 Eigenvalues --- 0.35879 0.36014 0.36184 0.36384 0.38761 Eigenvalues --- 0.39408 0.40063 0.40901 0.42416 0.42835 Eigenvalues --- 0.43384 0.43476 0.46066 0.46162 0.46869 Eigenvalues --- 0.47152 0.47388 0.47957 0.48006 0.48538 Eigenvalues --- 0.48639 0.49795 0.50871 0.51568 0.52406 Eigenvalues --- 0.52888 0.53876 0.55690 0.56959 0.60659 Eigenvalues --- 0.63790 0.67199 1.29278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.64394685D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84859 0.15141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 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0.00000 0.00000 3.14044 D97 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13463 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01407 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.233123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927253 6.670274 2 9 0 -1.999783 10.813989 2.821645 3 9 0 2.357985 9.390870 -0.063535 4 8 0 1.085910 8.421959 4.459202 5 7 0 1.126918 11.192013 5.092792 6 7 0 2.131393 10.913705 5.954357 7 7 0 2.718916 12.602294 4.577002 8 7 0 -0.490006 7.382040 6.489535 9 7 0 3.765249 4.253759 11.995092 10 6 0 3.058263 11.782568 5.605701 11 6 0 1.499068 12.197935 4.282328 12 6 0 -0.103094 10.428075 5.111494 13 6 0 -0.055684 9.191854 4.174609 14 6 0 -1.349055 8.335758 4.370749 15 6 0 -1.361818 7.112870 3.442862 16 6 0 -1.474883 7.878245 5.800913 17 6 0 -2.192349 7.232025 8.032917 18 6 0 -0.872892 7.015628 7.765424 19 6 0 2.983653 4.723228 11.282512 20 6 0 0.122261 6.433586 8.683380 21 6 0 -0.113964 6.374932 10.060929 22 6 0 0.817844 5.813054 10.915498 23 6 0 2.013638 5.304236 10.400055 24 6 0 2.264821 5.365327 9.026989 25 6 0 1.323986 5.926375 8.180232 26 6 0 0.064274 9.651574 2.725018 27 6 0 1.173752 9.302384 1.959471 28 6 0 1.274969 9.743789 0.651900 29 6 0 0.308091 10.531840 0.054439 30 6 0 -0.803976 10.887746 0.806873 31 6 0 -0.902307 10.445330 2.112531 32 1 0 4.010761 11.832252 6.114298 33 1 0 0.857157 12.599576 3.511673 34 1 0 0.928656 7.988722 5.319978 35 1 0 -2.207873 8.968114 4.136644 36 1 0 -2.742474 7.007100 8.933753 37 1 0 -1.027076 6.786641 10.475321 38 1 0 0.628462 5.773524 11.981767 39 1 0 3.192757 4.971417 8.629083 40 1 0 1.513675 5.968945 7.115002 41 1 0 1.952162 8.688735 2.391540 42 1 0 0.426745 10.856157 -0.972140 43 1 0 -1.595484 11.502509 0.395465 44 1 0 -0.928331 11.083145 4.832846 45 1 0 -0.246561 10.104545 6.141776 46 1 0 -0.475971 6.499788 3.616248 47 1 0 -2.249463 6.504250 3.627347 48 1 0 -1.371539 7.421346 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475601 3.882946 5.598870 2.841886 0.000000 6 N 5.959727 5.185600 6.211713 3.088255 1.352301 7 N 7.659731 5.342792 5.654918 4.489519 2.188467 8 N 2.551626 5.245105 7.422208 2.772580 4.368207 9 N 9.343158 12.665873 13.182594 9.019002 10.136168 10 C 7.239531 5.854310 6.192805 4.061813 2.083728 11 C 6.630876 4.036193 5.244413 3.802627 1.344331 12 C 4.115617 2.998294 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875226 2.438096 3.848374 15 C 3.699384 3.806730 5.596520 2.956017 5.055243 16 C 1.735502 4.215465 7.167332 2.941679 4.272220 17 C 1.718857 6.326524 9.535128 4.993432 5.945029 18 C 2.540488 6.335486 8.796188 4.092160 5.346437 19 C 8.188875 11.555011 12.284588 7.989968 9.143591 20 C 3.985441 7.619116 9.500131 4.767172 6.045186 21 C 4.700884 8.698780 10.849478 6.083532 7.030394 22 C 6.073393 9.922643 11.649548 6.968645 7.933009 23 C 6.759393 10.192999 11.238588 6.773080 7.976166 24 C 6.291683 9.294142 9.942399 5.621166 7.122008 25 C 4.977408 7.978137 9.001753 4.486723 6.107214 26 C 5.270906 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071501 1.345110 4.034665 4.673414 29 C 7.831943 3.614321 2.348999 4.945557 5.146971 30 C 6.918258 2.344078 3.605030 4.794923 4.710630 31 C 5.604866 1.357647 4.059144 3.681562 3.682016 32 H 8.023400 6.928569 6.845264 4.787921 3.125689 33 H 6.819204 3.438978 5.032930 4.289827 2.133997 34 H 4.132133 4.774888 5.743797 0.976401 3.217451 35 H 2.844803 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238913 10.613587 6.056399 6.873040 37 H 4.424730 8.703129 11.371373 6.582755 7.281388 38 H 6.770796 10.780622 12.695107 7.988270 8.778750 39 H 7.115421 9.737785 9.787237 5.808008 7.447741 40 H 4.918456 7.365579 7.997113 3.640541 5.614210 41 H 6.570814 4.507722 2.585552 2.257606 3.774147 42 H 8.863668 4.503623 2.588884 5.988263 6.114446 43 H 7.352680 2.554186 4.505509 5.761391 5.438085 44 H 4.186803 2.294642 6.134999 3.358376 2.074482 45 H 3.531363 3.821043 6.767486 2.727202 2.041910 46 H 4.197093 4.643892 5.470873 2.616255 5.173627 47 H 3.436918 4.391509 6.571435 3.936281 5.960084 48 H 4.593322 3.476455 4.882473 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419191 0.000000 9 N 9.138646 11.216992 7.629187 0.000000 10 C 1.317411 1.358429 5.721541 9.899854 0.000000 11 C 2.201082 1.318472 5.658712 11.301869 2.086848 12 C 2.437045 3.602312 3.365565 10.023481 3.474633 13 C 3.303873 4.414909 2.970345 10.007211 4.296102 14 C 4.611631 5.898666 2.477256 10.047359 5.729752 15 C 5.740773 6.933429 3.180366 10.373137 6.783883 16 C 4.716226 6.434481 1.300155 8.886155 5.985922 17 C 6.047307 8.056281 2.302716 7.749960 7.359874 18 C 5.244110 7.367357 1.381575 6.857869 6.545388 19 C 8.212039 10.349571 6.489084 1.157180 9.059030 20 C 5.617441 7.852255 2.467263 5.384278 6.834019 21 C 6.519664 8.768050 3.729682 4.825832 7.691203 22 C 7.235674 9.480738 4.874560 3.504871 8.297501 23 C 7.158508 9.363067 5.087010 2.591484 8.126860 24 C 6.343766 8.507777 4.253807 3.506637 7.315446 25 C 5.520859 7.713429 2.875410 4.828102 6.628040 26 C 4.036655 4.379922 4.430531 11.347595 4.669415 27 C 4.412770 4.486468 5.193967 11.529014 4.795590 28 C 5.497109 5.065812 6.539953 12.845619 5.645963 29 C 6.187025 5.527425 7.208930 13.926430 6.320148 30 C 5.925678 5.437307 6.684400 13.786365 6.224656 31 C 4.917554 4.882557 5.358349 12.561315 5.447619 32 H 2.097936 2.150607 6.340512 9.595705 1.080922 33 H 3.229944 2.145012 6.156719 12.250635 3.146001 34 H 3.225606 5.004207 1.936112 8.158025 4.360061 35 H 5.091035 6.137950 3.317046 10.938855 6.149103 36 H 6.920473 8.950657 3.344905 7.700853 8.217639 37 H 6.888229 9.090899 4.065640 5.629527 8.084707 38 H 8.062874 10.287500 5.831201 3.485584 9.092127 39 H 6.602381 8.652986 4.894028 3.488953 7.453234 40 H 5.116573 7.203844 2.530372 5.641518 6.201770 41 H 4.204316 4.547537 4.946231 10.732405 4.596312 42 H 7.133407 6.252681 8.281698 14.929380 7.145007 43 H 6.718451 6.108095 7.438954 14.691262 6.991592 44 H 3.263191 3.959253 4.078594 10.952990 4.120611 45 H 2.518835 4.181067 2.755402 9.197153 3.744997 46 H 5.634515 6.954921 3.005719 9.655963 6.660068 47 H 6.637030 7.922927 3.472510 10.548016 7.742512 48 H 6.093255 6.951981 4.187391 11.338404 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386056 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894680 3.919094 2.561955 1.535120 0.000000 16 C 5.459872 2.976362 2.526769 1.506824 2.481730 17 C 7.235588 4.807747 4.826262 3.916739 4.666109 18 C 6.679405 4.390982 4.277586 3.673322 4.351212 19 C 10.347841 8.952918 8.929080 8.921614 9.276509 20 C 7.381908 5.363309 5.288546 4.937794 5.488801 21 C 8.360709 6.397264 6.525888 6.143975 6.774991 22 C 9.231994 7.472149 7.590714 7.341201 7.891815 23 C 9.231167 7.661798 7.625736 7.539918 7.941498 24 C 8.353605 6.824188 6.600958 6.600313 6.883959 25 C 7.386255 5.631963 5.349005 5.240461 5.573508 26 C 3.311767 2.515201 1.525466 2.537184 2.999010 27 C 3.726352 3.582285 2.535855 3.621213 3.663815 28 C 4.387831 4.717551 3.805883 4.764231 4.654444 29 C 4.697802 5.074805 4.347838 5.118539 5.095034 30 C 4.370285 4.385465 3.844169 4.417122 4.637814 31 C 3.680521 3.103678 2.557369 3.122407 3.617489 32 H 3.130246 4.461069 5.222075 6.632727 7.633724 33 H 1.080404 2.863028 3.589614 4.877041 5.918829 34 H 4.372591 2.656767 1.930886 2.491874 3.088196 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768800 5.885699 4.952570 5.662798 37 H 8.603294 6.548619 6.813782 6.306285 7.047975 38 H 10.065405 8.330706 8.550132 8.270623 8.869496 39 H 8.601478 7.280877 6.943112 7.076741 7.226816 40 H 6.842848 5.148963 4.636372 4.618220 4.802253 41 H 4.011839 3.827209 2.732015 3.865216 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016729 5.061874 4.689567 5.088411 5.348847 44 H 2.727287 1.089852 2.184438 2.817565 4.228835 45 H 3.299553 1.089373 2.176967 2.735075 4.180677 46 H 6.067398 4.219744 2.781300 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764736 10.297673 6.772066 27 C 4.878536 7.245948 6.567122 10.543410 7.385566 28 C 6.128154 8.532916 7.915705 11.880048 8.763038 29 C 6.575905 8.988720 8.556738 12.921619 9.554519 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530113 6.858608 6.612028 11.486152 7.766587 32 H 6.769392 7.957497 7.055221 8.848932 7.132055 33 H 5.741950 7.651910 7.229657 11.266977 8.081216 34 H 2.453672 4.203963 3.189466 7.101991 3.792254 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821019 2.742548 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631868 2.673201 3.401298 40 H 3.782028 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789719 6.929753 42 H 7.639267 10.054105 9.632432 13.940125 10.624543 43 H 6.509124 8.770630 8.658553 13.618184 9.865808 44 H 3.392234 5.164235 5.014756 9.866628 6.127704 45 H 2.565419 3.951440 3.545410 8.112954 4.480147 46 H 2.769609 4.794694 4.199917 8.596323 5.102753 47 H 2.685559 4.465643 4.390916 9.442409 5.585118 48 H 3.436812 5.699335 5.407595 10.257413 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076677 9.033580 7.932791 6.724830 27 C 8.709868 9.618343 9.377316 8.163373 7.079398 28 C 10.090003 11.000049 10.736935 9.502255 8.441021 29 C 10.843794 11.852823 11.716165 10.536997 9.395258 30 C 10.318874 11.426597 11.451798 10.367494 9.138372 31 C 8.964745 10.095005 10.179226 9.145866 7.886338 32 H 7.897569 8.335285 8.060472 7.304327 6.809274 33 H 9.087465 10.043657 10.099962 9.205139 8.157510 34 H 5.115466 6.004637 5.847293 4.733865 3.548326 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694534 7.427784 6.444702 42 H 11.920669 12.919048 12.754171 11.554667 10.434257 43 H 11.041202 12.201031 12.310003 11.272541 10.010953 44 H 7.082606 8.235390 8.546625 7.776921 6.547534 45 H 5.411779 6.506787 6.803265 6.090294 4.907038 46 H 6.456048 7.444771 7.324448 6.170500 4.939494 47 H 6.779975 7.937461 8.092196 7.129660 5.816549 48 H 7.837406 8.941972 8.944477 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631291 6.456317 7.219607 7.227901 33 H 3.152492 3.658010 4.063052 4.065646 3.606338 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035742 4.987515 5.043780 4.091857 36 H 7.308863 8.321404 9.603042 10.028557 9.212132 37 H 8.334632 9.148350 10.513978 11.153653 10.504653 38 H 10.052114 10.639390 12.022764 12.845442 12.372769 39 H 8.157773 8.204717 9.491517 10.619046 10.590741 40 H 5.910540 6.148729 7.488532 8.492644 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980721 4.912099 4.966472 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319626 3.649800 4.730401 5.436790 5.220570 47 H 4.009143 4.725438 5.636445 5.960557 5.409209 48 H 2.672754 3.194921 3.929407 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990294 4.953286 0.000000 35 H 2.825545 7.126417 4.792965 3.492464 0.000000 36 H 7.857272 8.765706 8.580914 5.244059 5.209955 37 H 9.128955 8.358021 9.264606 5.643355 6.806756 38 H 11.025917 9.087097 10.880707 7.026853 8.932869 39 H 9.444508 7.352844 9.477959 5.018014 8.082228 40 H 7.134403 6.450986 7.574976 2.764753 5.631656 41 H 3.363251 5.289466 4.212886 3.180146 4.519882 42 H 3.383837 8.000972 4.830046 6.932881 6.050256 43 H 2.132238 8.015221 4.114579 6.555060 4.560110 44 H 2.794208 5.157317 2.689429 3.641586 2.568127 45 H 4.096456 4.594618 3.789566 2.556011 3.026347 46 H 4.243846 7.403121 6.244644 2.663193 3.059891 47 H 4.431886 8.588535 6.842329 3.894753 2.516295 48 H 3.073290 7.889847 5.746780 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822774 10.110544 7.366442 5.468146 42 H 11.089902 12.235969 13.916809 11.595882 9.511474 43 H 9.717338 11.142980 13.115243 11.548804 9.243343 44 H 6.059926 7.092758 9.040064 8.291442 6.109556 45 H 4.859927 5.513375 7.323176 6.660676 4.598781 46 H 5.802609 6.887154 8.469306 6.397187 4.059774 47 H 5.352931 6.961949 8.866383 7.548822 5.158634 48 H 6.692607 8.111357 9.929698 8.104573 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471064 5.965368 4.506807 0.000000 45 H 4.571998 7.185128 6.065805 1.770809 0.000000 46 H 3.491021 6.391099 6.054252 4.763602 4.407403 47 H 4.894164 6.874334 5.987933 4.915780 4.826603 48 H 3.557145 5.135883 4.550701 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796329668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000010 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000069 0.000000140 -0.000000189 2 9 0.000000185 0.000000618 0.000000300 3 9 0.000000127 0.000000710 0.000000223 4 8 -0.000000028 0.000000282 -0.000000134 5 7 0.000000472 -0.000000149 0.000000425 6 7 0.000000083 -0.000000268 0.000000261 7 7 0.000000199 0.000000131 0.000000877 8 7 -0.000000128 -0.000000248 -0.000000116 9 7 -0.000000395 -0.000001328 -0.000000520 10 6 0.000000356 -0.000000304 0.000000501 11 6 0.000000304 0.000000179 0.000000501 12 6 0.000000048 0.000000178 0.000000340 13 6 0.000000091 0.000000135 -0.000000032 14 6 -0.000000058 0.000000280 -0.000000080 15 6 0.000000007 0.000000402 -0.000000299 16 6 -0.000000059 0.000000108 -0.000000072 17 6 -0.000000035 -0.000000188 -0.000000182 18 6 -0.000000102 -0.000000211 -0.000000390 19 6 -0.000000538 -0.000001042 -0.000000646 20 6 -0.000000201 -0.000000511 -0.000000420 21 6 -0.000000225 -0.000000699 -0.000000322 22 6 -0.000000357 -0.000000864 -0.000000391 23 6 -0.000000291 -0.000000933 -0.000000518 24 6 -0.000000262 -0.000000759 -0.000000361 25 6 -0.000000420 -0.000000422 -0.000000346 26 6 0.000000185 0.000000431 0.000000208 27 6 -0.000000004 0.000000513 0.000000235 28 6 0.000000307 0.000000644 0.000000073 29 6 0.000000263 0.000000850 0.000000403 30 6 0.000000208 0.000000839 0.000000374 31 6 0.000000328 0.000000588 0.000000248 32 1 0.000000261 -0.000000416 0.000000592 33 1 0.000000341 0.000000213 0.000000687 34 1 -0.000000069 -0.000000153 0.000000028 35 1 0.000000093 0.000000379 0.000000046 36 1 -0.000000240 -0.000000241 -0.000000289 37 1 -0.000000248 -0.000000669 -0.000000295 38 1 -0.000000347 -0.000001028 -0.000000443 39 1 -0.000000376 -0.000000710 -0.000000499 40 1 -0.000000239 -0.000000359 -0.000000369 41 1 0.000000096 0.000000298 0.000000043 42 1 0.000000320 0.000001003 0.000000342 43 1 0.000000370 0.000000944 0.000000399 44 1 0.000000262 0.000000195 0.000000414 45 1 0.000000157 -0.000000069 0.000000244 46 1 -0.000000179 0.000000355 -0.000000318 47 1 -0.000000155 0.000000508 -0.000000362 48 1 -0.000000040 0.000000648 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 RMS 0.000000419 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 0.000000081 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 93 DE= -5.64D-11 DEPred=-4.23D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00291 0.00372 0.00420 0.00786 Eigenvalues --- 0.00944 0.01027 0.01217 0.01608 0.01657 Eigenvalues --- 0.01822 0.01911 0.02019 0.02116 0.02127 Eigenvalues --- 0.02176 0.02193 0.02218 0.02223 0.02234 Eigenvalues --- 0.02235 0.02246 0.02253 0.02262 0.02273 Eigenvalues --- 0.02288 0.02299 0.02327 0.02365 0.02483 Eigenvalues --- 0.02514 0.02531 0.02729 0.03308 0.04454 Eigenvalues --- 0.04680 0.04936 0.05089 0.05398 0.05502 Eigenvalues --- 0.05613 0.06033 0.06665 0.06929 0.07046 Eigenvalues --- 0.07637 0.08447 0.08694 0.09585 0.12835 Eigenvalues --- 0.15044 0.15552 0.15796 0.15947 0.15982 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16084 0.16268 0.17434 0.17960 Eigenvalues --- 0.19085 0.19479 0.21515 0.21973 0.22144 Eigenvalues --- 0.22968 0.23185 0.23396 0.23672 0.23919 Eigenvalues --- 0.24150 0.24510 0.24785 0.24971 0.25029 Eigenvalues --- 0.25087 0.25749 0.26213 0.26852 0.27613 Eigenvalues --- 0.28767 0.29606 0.30224 0.30362 0.32155 Eigenvalues --- 0.33396 0.33727 0.34136 0.34567 0.34696 Eigenvalues --- 0.34765 0.34996 0.35040 0.35474 0.35529 Eigenvalues --- 0.35552 0.35574 0.35598 0.35604 0.35787 Eigenvalues --- 0.35950 0.36002 0.36236 0.36373 0.38579 Eigenvalues --- 0.39567 0.40178 0.40639 0.42426 0.42823 Eigenvalues --- 0.43439 0.43642 0.45950 0.46143 0.46989 Eigenvalues --- 0.47155 0.47403 0.47820 0.47958 0.48460 Eigenvalues --- 0.48537 0.49462 0.50921 0.51298 0.52340 Eigenvalues --- 0.52823 0.53856 0.55160 0.56399 0.60411 Eigenvalues --- 0.64448 0.67325 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.07411413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09422657D-03 Quartic linear search produced a step of -0.13041. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 -0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 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A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00001 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85722 0.00000 0.00000 -0.00000 0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 0.00000 -2.95498 D8 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00150 D9 3.11610 0.00000 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0.00000 0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.340753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927268 6.670275 2 9 0 -1.999777 10.813993 2.821653 3 9 0 2.357979 9.390869 -0.063542 4 8 0 1.085912 8.421946 4.459194 5 7 0 1.126923 11.192004 5.092791 6 7 0 2.131415 10.913682 5.954331 7 7 0 2.718902 12.602309 4.577008 8 7 0 -0.490009 7.382028 6.489531 9 7 0 3.765246 4.253772 11.995100 10 6 0 3.058272 11.782562 5.605682 11 6 0 1.499053 12.197948 4.282344 12 6 0 -0.103086 10.428062 5.111497 13 6 0 -0.055680 9.191845 4.174606 14 6 0 -1.349054 8.335751 4.370745 15 6 0 -1.361817 7.112863 3.442859 16 6 0 -1.474883 7.878241 5.800909 17 6 0 -2.192348 7.232040 8.032919 18 6 0 -0.872893 7.015628 7.765423 19 6 0 2.983650 4.723237 11.282518 20 6 0 0.122258 6.433586 8.683380 21 6 0 -0.113974 6.374922 10.060928 22 6 0 0.817834 5.813046 10.915499 23 6 0 2.013635 5.304241 10.400059 24 6 0 2.264825 5.365342 9.026995 25 6 0 1.323989 5.926387 8.180236 26 6 0 0.064276 9.651571 2.725017 27 6 0 1.173750 9.302380 1.959466 28 6 0 1.274967 9.743789 0.651897 29 6 0 0.308090 10.531848 0.054441 30 6 0 -0.803973 10.887755 0.806879 31 6 0 -0.902303 10.445333 2.112535 32 1 0 4.010778 11.832240 6.114266 33 1 0 0.857126 12.599603 3.511710 34 1 0 0.928658 7.988706 5.319968 35 1 0 -2.207870 8.968108 4.136639 36 1 0 -2.742472 7.007128 8.933760 37 1 0 -1.027092 6.786621 10.475318 38 1 0 0.628446 5.773508 11.981766 39 1 0 3.192766 4.971442 8.629091 40 1 0 1.513684 5.968964 7.115007 41 1 0 1.952158 8.688725 2.391530 42 1 0 0.426744 10.856169 -0.972137 43 1 0 -1.595480 11.502523 0.395475 44 1 0 -0.928326 11.083132 4.832857 45 1 0 -0.246547 10.104527 6.141778 46 1 0 -0.475967 6.499784 3.616239 47 1 0 -2.249459 6.504240 3.627348 48 1 0 -1.371545 7.421340 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475589 3.882939 5.598871 2.841892 0.000000 6 N 5.959727 5.185592 6.211689 3.088245 1.352301 7 N 7.659717 5.342778 5.654938 4.489540 2.188467 8 N 2.551626 5.245103 7.422213 2.772585 4.368211 9 N 9.343159 12.665865 13.182603 9.019002 10.136158 10 C 7.239528 5.854298 6.192795 4.061819 2.083728 11 C 6.630857 4.036181 5.244442 3.802650 1.344332 12 C 4.115603 2.998294 5.823542 2.421511 1.448061 13 C 4.044329 2.870776 4.881317 1.406047 2.498450 14 C 2.846419 2.994129 5.875225 2.438096 3.848375 15 C 3.699393 3.806738 5.596521 2.956013 5.055245 16 C 1.735502 4.215462 7.167333 2.941682 4.272219 17 C 1.718857 6.326513 9.535130 4.993434 5.945017 18 C 2.540487 6.335480 8.796192 4.092163 5.346433 19 C 8.188875 11.555003 12.284597 7.989969 9.143582 20 C 3.985441 7.619110 9.500138 4.767175 6.045182 21 C 4.700882 8.698776 10.849487 6.083540 7.030398 22 C 6.073391 9.922638 11.649558 6.968651 7.933010 23 C 6.759393 10.192992 11.238596 6.773082 7.976159 24 C 6.291684 9.294132 9.942405 5.621163 7.121992 25 C 4.977410 7.978128 9.001758 4.486719 6.107199 26 C 5.270902 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651701 3.659317 28 C 7.588974 4.071502 1.345110 4.034665 4.673412 29 C 7.831938 3.614321 2.348999 4.945557 5.146966 30 C 6.918252 2.344078 3.605030 4.794923 4.710623 31 C 5.604859 1.357647 4.059144 3.681562 3.682010 32 H 8.023401 6.928557 6.845242 4.787923 3.125689 33 H 6.819176 3.438965 5.032988 4.289858 2.133996 34 H 4.132135 4.774888 5.743797 0.976401 3.217458 35 H 2.844802 2.275913 6.218298 3.354302 4.120775 36 H 2.454510 7.238900 10.613589 6.056400 6.873024 37 H 4.424727 8.703128 11.371385 6.582767 7.281400 38 H 6.770794 10.780618 12.695119 7.988279 8.778756 39 H 7.115424 9.737774 9.787241 5.807999 7.447719 40 H 4.918460 7.365569 7.997114 3.640529 5.614186 41 H 6.570813 4.507722 2.585552 2.257606 3.774152 42 H 8.863664 4.503623 2.588884 5.988263 6.114440 43 H 7.352672 2.554186 4.505509 5.761391 5.438076 44 H 4.186779 2.294643 6.135004 3.358376 2.074481 45 H 3.531351 3.821046 6.767485 2.727199 2.041911 46 H 4.197107 4.643895 5.470869 2.616247 5.173625 47 H 3.436929 4.391521 6.571437 3.936276 5.960085 48 H 4.593326 3.476464 4.882477 3.361007 5.266119 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419204 0.000000 9 N 9.138638 11.216996 7.629186 0.000000 10 C 1.317411 1.358429 5.721554 9.899856 0.000000 11 C 2.201082 1.318472 5.658721 11.301866 2.086848 12 C 2.437046 3.602312 3.365561 10.023465 3.474633 13 C 3.303866 4.414918 2.970346 10.007207 4.296102 14 C 4.611630 5.898671 2.477256 10.047358 5.729755 15 C 5.740766 6.933440 3.180363 10.373139 6.783884 16 C 4.716230 6.434485 1.300155 8.886154 5.985928 17 C 6.047308 8.056270 2.302716 7.749960 7.359873 18 C 5.244115 7.367360 1.381575 6.857869 6.545395 19 C 8.212033 10.349576 6.489083 1.157180 9.059034 20 C 5.617444 7.852261 2.467263 5.384278 6.834028 21 C 6.519682 8.768062 3.729684 4.825832 7.691224 22 C 7.235687 9.480750 4.874561 3.504871 8.297519 23 C 7.158505 9.363072 5.087009 2.591483 8.126866 24 C 6.343748 8.507777 4.253805 3.506637 7.315439 25 C 5.520842 7.713428 2.875407 4.828102 6.628035 26 C 4.036640 4.379928 4.430533 11.347593 4.669408 27 C 4.412750 4.486486 5.193971 11.529018 4.795583 28 C 5.497087 5.065826 6.539956 12.845624 5.645951 29 C 6.187003 5.527426 7.208932 13.926432 6.320131 30 C 5.925660 5.437299 6.684402 13.786363 6.224639 31 C 4.917539 4.882550 5.358350 12.561311 5.447606 32 H 2.097936 2.150607 6.340528 9.595712 1.080922 33 H 3.229944 2.145012 6.156726 12.250632 3.146001 34 H 3.225604 5.004228 1.936118 8.158024 4.360072 35 H 5.091037 6.137950 3.317047 10.938853 6.149105 36 H 6.920472 8.950639 3.344906 7.700856 8.217634 37 H 6.888260 9.090916 4.065645 5.629527 8.084737 38 H 8.062895 10.287515 5.831203 3.485584 9.092152 39 H 6.602349 8.652980 4.894025 3.488954 7.453216 40 H 5.116541 7.203836 2.530367 5.641518 6.201752 41 H 4.204297 4.547566 4.946235 10.732411 4.596312 42 H 7.133384 6.252680 8.281701 14.929383 7.144988 43 H 6.718434 6.108080 7.438955 14.691259 6.991573 44 H 3.263194 3.959247 4.078585 10.952968 4.120610 45 H 2.518843 4.181065 2.755395 9.197130 3.745000 46 H 5.634502 6.954932 3.005721 9.655971 6.660065 47 H 6.637024 7.922936 3.472502 10.548013 7.742512 48 H 6.093249 6.951996 4.187391 11.338410 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386068 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894693 3.919094 2.561955 1.535120 0.000000 16 C 5.459872 2.976357 2.526768 1.506824 2.481731 17 C 7.235571 4.807731 4.826258 3.916739 4.666116 18 C 6.679402 4.390971 4.277584 3.673321 4.351214 19 C 10.347839 8.952902 8.929076 8.921613 9.276511 20 C 7.381907 5.363298 5.288544 4.937794 5.488803 21 C 8.360713 6.397259 6.525890 6.143977 6.774991 22 C 9.231997 7.472141 7.590715 7.341201 7.891815 23 C 9.231166 7.661784 7.625733 7.539917 7.941500 24 C 8.353600 6.824167 6.600951 6.600311 6.883962 25 C 7.386250 5.631942 5.348998 5.240459 5.573511 26 C 3.311780 2.515201 1.525466 2.537184 2.999013 27 C 3.726379 3.582286 2.535855 3.621212 3.663815 28 C 4.387853 4.717552 3.805883 4.764230 4.654447 29 C 4.697812 5.074806 4.347838 5.118540 5.095039 30 C 4.370285 4.385465 3.844169 4.417123 4.637822 31 C 3.680521 3.103678 2.557369 3.122408 3.617495 32 H 3.130247 4.461070 5.222073 6.632729 7.633722 33 H 1.080404 2.863026 3.589632 4.877048 5.918848 34 H 4.372611 2.656767 1.930886 2.491874 3.088190 35 H 4.918778 2.740790 2.164122 1.091901 2.153851 36 H 8.159094 5.768781 5.885693 4.952571 5.662807 37 H 8.603301 6.548622 6.813789 6.306288 7.047976 38 H 10.065410 8.330702 8.550135 8.270625 8.869496 39 H 8.601468 7.280852 6.943101 7.076737 7.226820 40 H 6.842838 5.148937 4.636359 4.618216 4.802258 41 H 4.011873 3.827210 2.732014 3.865214 3.817206 42 H 5.528090 6.121650 5.430623 6.168659 6.058340 43 H 5.016722 5.061874 4.689567 5.088412 5.348856 44 H 2.727279 1.089852 2.184438 2.817562 4.228835 45 H 3.299549 1.089373 2.176967 2.735077 4.180676 46 H 6.067410 4.219740 2.781296 2.168487 1.091173 47 H 6.848260 4.712323 3.512175 2.172051 1.091955 48 H 5.883363 4.245274 2.833552 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027723 2.501161 3.716937 1.398887 22 C 5.973324 4.402726 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792797 24 C 5.541453 4.933471 3.763015 2.452833 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254623 5.764736 10.297672 6.772066 27 C 4.878537 7.245948 6.567124 10.543414 7.385569 28 C 6.128155 8.532916 7.915707 11.880053 8.763042 29 C 6.575905 8.988717 8.556738 12.921621 9.554521 30 C 5.869211 8.216295 7.963633 12.731315 9.095977 31 C 4.530112 6.858602 6.612025 11.486148 7.766585 32 H 6.769400 7.957502 7.055233 8.848940 7.132069 33 H 5.741947 7.651886 7.229648 11.266973 8.081211 34 H 2.453674 4.203965 3.189470 7.101991 3.792258 35 H 2.120113 4.265580 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821021 2.742541 2.723922 4.582049 2.157934 38 H 6.859802 5.067305 4.644829 2.671892 3.401659 39 H 6.183449 5.870704 4.631868 2.673202 3.401298 40 H 3.782026 4.021516 2.685944 4.591381 2.147494 41 H 4.901567 7.150114 6.297530 9.789726 6.929759 42 H 7.639267 10.054103 9.632433 13.940128 10.624545 43 H 6.509123 8.770623 8.658550 13.618180 9.865805 44 H 3.392223 5.164209 5.014738 9.866607 6.127685 45 H 2.565415 3.951422 3.545395 8.112931 4.480130 46 H 2.769614 4.794708 4.199926 8.596330 5.102761 47 H 2.685557 4.465648 4.390913 9.442406 5.585113 48 H 3.436812 5.699340 5.407598 10.257418 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076680 9.033579 7.932787 6.724826 27 C 8.709875 9.618350 9.377320 8.163374 7.079398 28 C 10.090010 11.000056 10.736940 9.502257 8.441022 29 C 10.843798 11.852827 11.716167 10.536997 9.395257 30 C 10.318875 11.426597 11.451797 10.367491 9.138369 31 C 8.964745 10.095005 10.179223 9.145860 7.886333 32 H 7.897597 8.335312 8.060483 7.304322 6.809271 33 H 9.087460 10.043654 10.099959 9.205135 8.157506 34 H 5.115475 6.004643 5.847294 4.733860 3.548321 35 H 6.797515 8.066117 8.394966 7.543243 6.170638 36 H 2.929026 4.246045 5.260267 5.270405 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272983 9.067208 8.694541 7.427787 6.444705 42 H 11.920674 12.919052 12.754174 11.554668 10.434257 43 H 11.041201 12.201029 12.310000 11.272536 10.010948 44 H 7.082594 8.235375 8.546605 7.776897 6.547510 45 H 5.411771 6.506775 6.803244 6.090266 4.907010 46 H 6.456055 7.444778 7.324456 6.170508 4.939503 47 H 6.779968 7.937454 8.092193 7.129659 5.816548 48 H 7.837408 8.941975 8.944482 7.836972 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640674 5.631277 6.456297 7.219583 7.227879 33 H 3.152521 3.658059 4.063102 4.065681 3.606354 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308858 8.321403 9.603041 10.028553 9.212125 37 H 8.334638 9.148360 10.513987 11.153659 10.504656 38 H 10.052118 10.639398 12.022773 12.845447 12.372771 39 H 8.157766 8.204715 9.491517 10.619044 10.590736 40 H 5.910533 6.148725 7.488531 8.492641 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912104 4.966477 4.032634 45 H 3.460641 4.489145 5.708234 6.127471 5.420823 46 H 3.319624 3.649795 4.730398 5.436791 5.220573 47 H 4.009147 4.725439 5.636450 5.960566 5.409222 48 H 2.672761 3.194926 3.929414 4.240299 3.855389 31 32 33 34 35 31 C 0.000000 32 H 6.486580 0.000000 33 H 3.113544 4.160248 0.000000 34 H 4.435658 4.990303 4.953310 0.000000 35 H 2.825543 7.126419 4.792963 3.492464 0.000000 36 H 7.857263 8.765708 8.580880 5.244062 5.209953 37 H 9.128959 8.358061 9.264603 5.643368 6.806760 38 H 11.025918 9.087132 10.880704 7.026862 8.932871 39 H 9.444500 7.352825 9.477955 5.018004 8.082224 40 H 7.134395 6.450967 7.574971 2.764739 5.631652 41 H 3.363251 5.289457 4.212940 3.180146 4.519878 42 H 3.383837 8.000944 4.830080 6.932881 6.050252 43 H 2.132238 8.015198 4.114582 6.555060 4.560108 44 H 2.794211 5.157318 2.689415 3.641584 2.568127 45 H 4.096457 4.594623 3.789558 2.556008 3.026355 46 H 4.243848 7.403115 6.244666 2.663185 3.059891 47 H 4.431896 8.588534 6.842346 3.894744 2.516298 48 H 3.073300 7.889846 5.746809 3.763167 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743470 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822786 10.110555 7.366442 5.468143 42 H 11.089898 12.235975 13.916815 11.595882 9.511473 43 H 9.717328 11.142981 13.115243 11.548798 9.243337 44 H 6.059896 7.092752 9.040052 8.291414 6.109528 45 H 4.859906 5.513377 7.323169 6.660642 4.598746 46 H 5.802626 6.887161 8.469312 6.397196 4.059785 47 H 5.352940 6.961941 8.866375 7.548822 5.158637 48 H 6.692613 8.111358 9.929700 8.104580 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471068 5.965373 4.506811 0.000000 45 H 4.571997 7.185128 6.065807 1.770809 0.000000 46 H 3.491012 6.391101 6.054257 4.763598 4.407398 47 H 4.894160 6.874344 5.987948 4.915780 4.826602 48 H 3.557146 5.135893 4.550712 4.420701 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797854345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000061 0.000000052 -0.000000201 2 9 0.000000226 0.000000631 0.000000311 3 9 0.000000201 0.000000681 0.000000174 4 8 0.000000025 0.000000027 0.000000007 5 7 0.000000504 -0.000000354 0.000000147 6 7 -0.000000273 0.000000309 0.000000944 7 7 0.000000530 -0.000000019 0.000000709 8 7 0.000000094 0.000000112 -0.000000066 9 7 -0.000000572 -0.000001261 -0.000000705 10 6 0.000000328 -0.000000490 0.000000140 11 6 0.000000254 0.000000123 0.000000736 12 6 0.000000085 0.000000138 0.000000407 13 6 0.000000056 0.000000268 0.000000019 14 6 -0.000000080 0.000000298 -0.000000062 15 6 -0.000000072 0.000000429 -0.000000315 16 6 -0.000000125 0.000000133 -0.000000258 17 6 -0.000000148 -0.000000250 -0.000000371 18 6 -0.000000289 -0.000000287 -0.000000086 19 6 -0.000000085 -0.000001299 -0.000000192 20 6 -0.000000144 -0.000000504 -0.000000336 21 6 -0.000000278 -0.000000656 -0.000000384 22 6 -0.000000373 -0.000000813 -0.000000359 23 6 -0.000000518 -0.000000827 -0.000000607 24 6 -0.000000270 -0.000000771 -0.000000544 25 6 -0.000000365 -0.000000440 -0.000000357 26 6 0.000000173 0.000000336 0.000000214 27 6 0.000000180 0.000000550 0.000000181 28 6 0.000000134 0.000000713 0.000000217 29 6 0.000000301 0.000000778 0.000000314 30 6 0.000000254 0.000000799 0.000000346 31 6 0.000000195 0.000000689 0.000000268 32 1 0.000000225 -0.000000389 0.000000593 33 1 0.000000369 0.000000200 0.000000513 34 1 -0.000000034 0.000000000 -0.000000078 35 1 0.000000036 0.000000434 0.000000080 36 1 -0.000000175 -0.000000322 -0.000000380 37 1 -0.000000203 -0.000000654 -0.000000314 38 1 -0.000000301 -0.000001035 -0.000000408 39 1 -0.000000360 -0.000000773 -0.000000481 40 1 -0.000000256 -0.000000396 -0.000000394 41 1 0.000000099 0.000000350 0.000000054 42 1 0.000000288 0.000000979 0.000000368 43 1 0.000000347 0.000000921 0.000000407 44 1 0.000000204 0.000000234 0.000000352 45 1 0.000000183 -0.000000083 0.000000253 46 1 -0.000000130 0.000000311 -0.000000274 47 1 -0.000000169 0.000000501 -0.000000406 48 1 -0.000000010 0.000000629 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000107 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 94 DE= -1.46D-11 DEPred=-2.34D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00307 0.00379 0.00445 0.00788 Eigenvalues --- 0.00967 0.01039 0.01233 0.01605 0.01648 Eigenvalues --- 0.01823 0.01927 0.02023 0.02115 0.02126 Eigenvalues --- 0.02176 0.02193 0.02218 0.02222 0.02233 Eigenvalues --- 0.02237 0.02244 0.02258 0.02263 0.02274 Eigenvalues --- 0.02288 0.02299 0.02334 0.02367 0.02509 Eigenvalues --- 0.02529 0.02577 0.02806 0.03321 0.04420 Eigenvalues --- 0.04724 0.04946 0.05064 0.05447 0.05508 Eigenvalues --- 0.05615 0.06032 0.06649 0.06793 0.07115 Eigenvalues --- 0.07590 0.08451 0.08754 0.09541 0.12869 Eigenvalues --- 0.14889 0.15607 0.15774 0.15942 0.15978 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16037 0.16067 0.16251 0.17433 0.17991 Eigenvalues --- 0.19095 0.19473 0.21472 0.21981 0.22103 Eigenvalues --- 0.22904 0.23173 0.23376 0.23555 0.23871 Eigenvalues --- 0.24154 0.24589 0.24821 0.24972 0.25054 Eigenvalues --- 0.25085 0.25759 0.26217 0.26840 0.27351 Eigenvalues --- 0.28796 0.29590 0.30130 0.30356 0.31929 Eigenvalues --- 0.33366 0.33780 0.34097 0.34545 0.34684 Eigenvalues --- 0.34752 0.34977 0.35046 0.35469 0.35530 Eigenvalues --- 0.35550 0.35575 0.35600 0.35604 0.35776 Eigenvalues --- 0.35956 0.36019 0.36252 0.36428 0.38561 Eigenvalues --- 0.39516 0.40146 0.40769 0.42435 0.42806 Eigenvalues --- 0.43417 0.43572 0.45901 0.46132 0.46946 Eigenvalues --- 0.47105 0.47348 0.47772 0.47978 0.48394 Eigenvalues --- 0.48523 0.49406 0.50910 0.51110 0.52274 Eigenvalues --- 0.52832 0.53853 0.55013 0.56473 0.60165 Eigenvalues --- 0.64619 0.67115 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.51201735D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52816984D-03 Quartic linear search produced a step of -0.29886. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.950802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976127 7.927305 6.670294 2 9 0 -1.999781 10.813978 2.821638 3 9 0 2.358000 9.390865 -0.063525 4 8 0 1.085917 8.421964 4.459210 5 7 0 1.126908 11.192032 5.092778 6 7 0 2.131403 10.913728 5.954321 7 7 0 2.718871 12.602351 4.576984 8 7 0 -0.490005 7.382031 6.489538 9 7 0 3.765229 4.253698 11.995080 10 6 0 3.058251 11.782613 5.605663 11 6 0 1.499025 12.197975 4.282325 12 6 0 -0.103095 10.428079 5.111493 13 6 0 -0.055678 9.191855 4.174612 14 6 0 -1.349047 8.335754 4.370753 15 6 0 -1.361798 7.112859 3.442876 16 6 0 -1.474877 7.878254 5.800920 17 6 0 -2.192338 7.232071 8.032936 18 6 0 -0.872888 7.015640 7.765433 19 6 0 2.983637 4.723179 11.282503 20 6 0 0.122259 6.433582 8.683384 21 6 0 -0.113963 6.374926 10.060934 22 6 0 0.817841 5.813034 10.915499 23 6 0 2.013627 5.304201 10.400051 24 6 0 2.264806 5.365293 9.026984 25 6 0 1.323976 5.926357 8.180232 26 6 0 0.064281 9.651571 2.725020 27 6 0 1.173763 9.302383 1.959478 28 6 0 1.274982 9.743782 0.651905 29 6 0 0.308101 10.531828 0.054439 30 6 0 -0.803969 10.887731 0.806868 31 6 0 -0.902301 10.445321 2.112528 32 1 0 4.010757 11.832306 6.114245 33 1 0 0.857094 12.599617 3.511688 34 1 0 0.928659 7.988722 5.319983 35 1 0 -2.207867 8.968104 4.136638 36 1 0 -2.742461 7.007167 8.933779 37 1 0 -1.027069 6.786645 10.475331 38 1 0 0.628461 5.773503 11.981768 39 1 0 3.192736 4.971373 8.629074 40 1 0 1.513662 5.968927 7.115001 41 1 0 1.952174 8.688738 2.391551 42 1 0 0.426757 10.856141 -0.972142 43 1 0 -1.595478 11.502489 0.395455 44 1 0 -0.928341 11.083138 4.832846 45 1 0 -0.246551 10.104553 6.141778 46 1 0 -0.475942 6.499790 3.616261 47 1 0 -2.249434 6.504229 3.627369 48 1 0 -1.371528 7.421328 2.396186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909000 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651213 4.233782 4.797093 0.000000 5 N 5.475572 3.882935 5.598861 2.841894 0.000000 6 N 5.959714 5.185589 6.211677 3.088249 1.352301 7 N 7.659699 5.342770 5.654926 4.489548 2.188467 8 N 2.551626 5.245109 7.422209 2.772585 4.368232 9 N 9.343159 12.665886 13.182592 9.019007 10.136222 10 C 7.239513 5.854292 6.192778 4.061824 2.083728 11 C 6.630837 4.036174 5.244437 3.802658 1.344332 12 C 4.115585 2.998295 5.823540 2.421511 1.448061 13 C 4.044321 2.870777 4.881317 1.406047 2.498449 14 C 2.846420 2.994128 5.875226 2.438095 3.848376 15 C 3.699406 3.806736 5.596522 2.956012 5.055244 16 C 1.735502 4.215462 7.167333 2.941679 4.272221 17 C 1.718857 6.326513 9.535127 4.993428 5.945016 18 C 2.540487 6.335485 8.796188 4.092160 5.346449 19 C 8.188876 11.555022 12.284587 7.989973 9.143642 20 C 3.985441 7.619121 9.500131 4.767174 6.045215 21 C 4.700884 8.698788 10.849478 6.083534 7.030423 22 C 6.073393 9.922652 11.649547 6.968647 7.933046 23 C 6.759394 10.193008 11.238587 6.773084 7.976212 24 C 6.291683 9.294148 9.942398 5.621172 7.122055 25 C 4.977408 7.978141 9.001753 4.486728 6.107253 26 C 5.270897 2.370839 3.620097 2.358620 3.018024 27 C 6.426835 3.619339 2.345802 2.651701 3.659308 28 C 7.588973 4.071502 1.345110 4.034665 4.673404 29 C 7.831936 3.614321 2.348999 4.945557 5.146958 30 C 6.918248 2.344078 3.605030 4.794922 4.710616 31 C 5.604853 1.357647 4.059144 3.681562 3.682004 32 H 8.023389 6.928551 6.845223 4.787928 3.125689 33 H 6.819154 3.438954 5.032987 4.289865 2.133996 34 H 4.132126 4.774888 5.743795 0.976401 3.217471 35 H 2.844801 2.275912 6.218299 3.354301 4.120775 36 H 2.454510 7.238899 10.613586 6.056393 6.873020 37 H 4.424731 8.703137 11.371374 6.582756 7.281409 38 H 6.770797 10.780633 12.695106 7.988272 8.778787 39 H 7.115422 9.737791 9.787236 5.808014 7.447794 40 H 4.918456 7.365580 7.997113 3.640547 5.614249 41 H 6.570811 4.507722 2.585552 2.257606 3.774145 42 H 8.863662 4.503623 2.588884 5.988263 6.114432 43 H 7.352668 2.554186 4.505509 5.761391 5.438070 44 H 4.186756 2.294644 6.135005 3.358376 2.074481 45 H 3.531334 3.821050 6.767483 2.727198 2.041911 46 H 4.197123 4.643892 5.470866 2.616242 5.173622 47 H 3.436949 4.391522 6.571440 3.936272 5.960085 48 H 4.593337 3.476461 4.882483 3.361009 5.266118 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430702 6.419228 0.000000 9 N 9.138718 11.217086 7.629186 0.000000 10 C 1.317411 1.358429 5.721581 9.899951 0.000000 11 C 2.201082 1.318472 5.658741 11.301939 2.086848 12 C 2.437046 3.602312 3.365577 10.023506 3.474633 13 C 3.303866 4.414919 2.970351 10.007219 4.296102 14 C 4.611634 5.898672 2.477255 10.047356 5.729757 15 C 5.740768 6.933440 3.180350 10.373110 6.783885 16 C 4.716237 6.434488 1.300156 8.886155 5.985934 17 C 6.047311 8.056270 2.302716 7.749961 7.359876 18 C 5.244138 7.367380 1.381575 6.857869 6.545418 19 C 8.212108 10.349659 6.489083 1.157180 9.059122 20 C 5.617487 7.852301 2.467263 5.384278 6.834074 21 C 6.519713 8.768094 3.729683 4.825833 7.691259 22 C 7.235732 9.480797 4.874561 3.504871 8.297571 23 C 7.158573 9.363144 5.087009 2.591484 8.126944 24 C 6.343830 8.507860 4.253804 3.506637 7.315531 25 C 5.520914 7.713496 2.875406 4.828102 6.628111 26 C 4.036634 4.379922 4.430535 11.347601 4.669400 27 C 4.412741 4.486478 5.193970 11.529017 4.795572 28 C 5.497076 5.065814 6.539955 12.845620 5.645936 29 C 6.186993 5.527413 7.208932 13.926434 6.320117 30 C 5.925652 5.437287 6.684403 13.786372 6.224627 31 C 4.917533 4.882541 5.358353 12.561324 5.447597 32 H 2.097936 2.150607 6.340556 9.595822 1.080922 33 H 3.229944 2.145012 6.156741 12.250696 3.146001 34 H 3.225622 5.004246 1.936115 8.158030 4.360090 35 H 5.091040 6.137948 3.317049 10.938858 6.149106 36 H 6.920472 8.950637 3.344905 7.700856 8.217634 37 H 6.888272 9.090929 4.065644 5.629528 8.084751 38 H 8.062932 10.287556 5.831203 3.485585 9.092195 39 H 6.602448 8.653081 4.894024 3.488954 7.453328 40 H 5.116624 7.203914 2.530366 5.641519 6.201840 41 H 4.204288 4.547561 4.946233 10.732405 4.596302 42 H 7.133373 6.252666 8.281700 14.929383 7.144972 43 H 6.718427 6.108067 7.438957 14.691271 6.991561 44 H 3.263194 3.959246 4.078598 10.953011 4.120610 45 H 2.518843 4.181065 2.755419 9.197176 3.745000 46 H 5.634503 6.954932 3.005707 9.655934 6.660065 47 H 6.637027 7.922936 3.472483 10.547969 7.742514 48 H 6.093251 6.951995 4.187381 11.338382 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386069 1.551852 0.000000 14 C 4.799592 2.545371 1.563388 0.000000 15 C 5.894692 3.919094 2.561955 1.535120 0.000000 16 C 5.459873 2.976357 2.526767 1.506824 2.481731 17 C 7.235568 4.807726 4.826254 3.916739 4.666119 18 C 6.679417 4.390981 4.277586 3.673320 4.351205 19 C 10.347905 8.952941 8.929088 8.921611 9.276483 20 C 7.381940 5.363320 5.288550 4.937792 5.488786 21 C 8.360739 6.397275 6.525892 6.143976 6.774979 22 C 9.232036 7.472165 7.590720 7.341200 7.891798 23 C 9.231224 7.661819 7.625743 7.539915 7.941475 24 C 8.353667 6.824208 6.600965 6.600308 6.883932 25 C 7.386306 5.631979 5.349010 5.240456 5.573483 26 C 3.311776 2.515200 1.525466 2.537184 2.999013 27 C 3.726375 3.582284 2.535855 3.621213 3.663817 28 C 4.387848 4.717550 3.805883 4.764231 4.654447 29 C 4.697805 5.074805 4.347838 5.118539 5.095038 30 C 4.370277 4.385465 3.844169 4.417123 4.637820 31 C 3.680514 3.103678 2.557369 3.122408 3.617494 32 H 3.130246 4.461069 5.222073 6.632732 7.633724 33 H 1.080404 2.863026 3.589633 4.877045 5.918845 34 H 4.372627 2.656773 1.930886 2.491870 3.088181 35 H 4.918775 2.740791 2.164122 1.091901 2.153851 36 H 8.159088 5.768774 5.885689 4.952571 5.662810 37 H 8.603311 6.548627 6.813787 6.306289 7.047970 38 H 10.065444 8.330722 8.550138 8.270625 8.869481 39 H 8.601551 7.280901 6.943118 7.076733 7.226783 40 H 6.842903 5.148979 4.636376 4.618211 4.802224 41 H 4.011872 3.827208 2.732014 3.865216 3.817209 42 H 5.528083 6.121649 5.430623 6.168658 6.058338 43 H 5.016713 5.061875 4.689567 5.088411 5.348853 44 H 2.727277 1.089852 2.184437 2.817560 4.228832 45 H 3.299548 1.089373 2.176968 2.735082 4.180680 46 H 6.067409 4.219738 2.781293 2.168488 1.091173 47 H 6.848260 4.712324 3.512175 2.172050 1.091955 48 H 5.883362 4.245275 2.833553 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718030 3.027725 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452172 2.418936 23 C 6.320396 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933470 3.763015 2.452834 2.418638 25 C 4.159881 3.753805 2.486927 3.718360 1.398057 26 C 3.869731 6.254620 5.764736 10.297679 6.772069 27 C 4.878536 7.245945 6.567122 10.543413 7.385567 28 C 6.128154 8.532914 7.915705 11.880049 8.763039 29 C 6.575904 8.988716 8.556737 12.921622 9.554520 30 C 5.869210 8.216294 7.963634 12.731323 9.095980 31 C 4.530111 6.858600 6.612028 11.486159 7.766590 32 H 6.769408 7.957507 7.055260 8.849043 7.132119 33 H 5.741945 7.651880 7.229660 11.267033 8.081238 34 H 2.453669 4.203958 3.189465 7.101996 3.792257 35 H 2.120113 4.265582 4.331563 9.799719 5.703174 36 H 3.490038 1.079229 2.204633 6.597068 2.932289 37 H 4.821023 2.742544 2.723923 4.582050 2.157934 38 H 6.859803 5.067308 4.644829 2.671892 3.401659 39 H 6.183448 5.870703 4.631868 2.673202 3.401299 40 H 3.782024 4.021514 2.685943 4.591382 2.147494 41 H 4.901567 7.150110 6.297527 9.789719 6.929754 42 H 7.639266 10.054102 9.632431 13.940128 10.624544 43 H 6.509122 8.770623 8.658552 13.618192 9.865810 44 H 3.392219 5.164202 5.014747 9.866647 6.127706 45 H 2.565419 3.951420 3.545411 8.112975 4.480158 46 H 2.769616 4.794713 4.199917 8.596296 5.102741 47 H 2.685555 4.465651 4.390899 9.442365 5.585088 48 H 3.436811 5.699341 5.407590 10.257392 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076682 9.033585 7.932795 6.724833 27 C 8.709870 9.618345 9.377318 8.163375 7.079399 28 C 10.090004 11.000051 10.736937 9.502256 8.441021 29 C 10.843796 11.852826 11.716167 10.536999 9.395258 30 C 10.318879 11.426602 11.451803 10.367498 9.138374 31 C 8.964750 10.095012 10.179232 9.145870 7.886341 32 H 7.897637 8.335370 8.060571 7.304426 6.809356 33 H 9.087483 10.043688 10.100009 9.205193 8.157554 34 H 5.115469 6.004640 5.847298 4.733870 3.548331 35 H 6.797521 8.066123 8.394970 7.543244 6.170639 36 H 2.929029 4.246047 5.260268 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694535 7.427785 6.444704 42 H 11.920672 12.919051 12.754173 11.554668 10.434257 43 H 11.041208 12.201038 12.310009 11.272544 10.010954 44 H 7.082611 8.235400 8.546639 7.776936 6.547543 45 H 5.411791 6.506803 6.803284 6.090313 4.907054 46 H 6.456039 7.444756 7.324424 6.170471 4.939470 47 H 6.779950 7.937428 8.092155 7.129613 5.816507 48 H 7.837397 8.941959 8.944459 7.836944 6.554072 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389070 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640666 5.631264 6.456280 7.219567 7.227866 33 H 3.152519 3.658058 4.063100 4.065676 3.606346 34 H 3.200944 3.616459 4.999112 5.880343 5.636884 35 H 2.760878 4.035739 4.987512 5.043776 4.091854 36 H 7.308855 8.321400 9.603038 10.028552 9.212123 37 H 8.334636 9.148352 10.513980 11.153657 10.504659 38 H 10.052119 10.639392 12.022766 12.845446 12.372776 39 H 8.157777 8.204719 9.491517 10.619046 10.590744 40 H 5.910542 6.148730 7.488532 8.492643 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966479 4.032636 45 H 3.460642 4.489143 5.708232 6.127471 5.420825 46 H 3.319620 3.649792 4.730394 5.436785 5.220567 47 H 4.009149 4.725442 5.636453 5.960568 5.409223 48 H 2.672763 3.194931 3.929418 4.240300 3.855387 31 32 33 34 35 31 C 0.000000 32 H 6.486571 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435657 4.990322 4.953322 0.000000 35 H 2.825543 7.126420 4.792957 3.492462 0.000000 36 H 7.857261 8.765711 8.580872 5.244054 5.209955 37 H 9.128962 8.358077 9.264611 5.643356 6.806767 38 H 11.025925 9.087181 10.880734 7.026856 8.932878 39 H 9.444512 7.352954 9.478026 5.018020 8.082225 40 H 7.134403 6.451063 7.575025 2.764759 5.631650 41 H 3.363251 5.289446 4.212942 3.180144 4.519880 42 H 3.383837 8.000927 4.830075 6.932880 6.050252 43 H 2.132238 8.015186 4.114572 6.555059 4.560107 44 H 2.794212 5.157317 2.689413 3.641588 2.568125 45 H 4.096460 4.594623 3.789558 2.556014 3.026361 46 H 4.243844 7.403116 6.244663 2.663174 3.059891 47 H 4.431897 8.588536 6.842343 3.894732 2.516299 48 H 3.073299 7.889847 5.746805 3.763161 2.474095 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822774 10.110543 7.366444 5.468149 42 H 11.089896 12.235972 13.916813 11.595882 9.511472 43 H 9.717328 11.142987 13.115252 11.548807 9.243341 44 H 6.059886 7.092759 9.040075 8.291459 6.109564 45 H 4.859901 5.513384 7.323192 6.660697 4.598796 46 H 5.802632 6.887152 8.469293 6.397152 4.059744 47 H 5.352944 6.961933 8.866354 7.548769 5.158587 48 H 6.692616 8.111353 9.929686 8.104547 5.718479 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571993 7.185129 6.065810 1.770810 0.000000 46 H 3.491011 6.391095 6.054251 4.763595 4.407400 47 H 4.894163 6.874346 5.987949 4.915779 4.826606 48 H 3.557154 5.135893 4.550709 4.420699 4.742860 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724357 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790620293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000025 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 0.000000081 -0.000000179 2 9 0.000000288 0.000000598 0.000000315 3 9 0.000000215 0.000000672 0.000000153 4 8 0.000000150 0.000000165 0.000000042 5 7 0.000000072 0.000000278 0.000000656 6 7 0.000000241 -0.000000283 0.000000357 7 7 0.000000370 -0.000000002 0.000000916 8 7 -0.000000224 0.000000112 -0.000000204 9 7 -0.000000414 -0.000001305 -0.000000538 10 6 0.000000360 -0.000000158 0.000000517 11 6 0.000000342 -0.000000236 0.000000259 12 6 0.000000129 0.000000090 0.000000192 13 6 -0.000000136 0.000000203 -0.000000087 14 6 0.000000022 0.000000468 -0.000000034 15 6 -0.000000189 0.000000392 -0.000000339 16 6 0.000000245 -0.000000103 -0.000000042 17 6 -0.000000099 -0.000000354 -0.000000321 18 6 -0.000000111 -0.000000201 -0.000000222 19 6 -0.000000572 -0.000001052 -0.000000666 20 6 -0.000000250 -0.000000471 -0.000000393 21 6 -0.000000212 -0.000000648 -0.000000324 22 6 -0.000000351 -0.000000901 -0.000000418 23 6 -0.000000276 -0.000000928 -0.000000474 24 6 -0.000000311 -0.000000700 -0.000000392 25 6 -0.000000320 -0.000000545 -0.000000381 26 6 0.000000125 0.000000406 0.000000102 27 6 0.000000109 0.000000480 0.000000204 28 6 0.000000158 0.000000689 0.000000197 29 6 0.000000301 0.000000825 0.000000293 30 6 0.000000248 0.000000816 0.000000397 31 6 0.000000186 0.000000637 0.000000262 32 1 0.000000254 -0.000000426 0.000000580 33 1 0.000000362 0.000000298 0.000000664 34 1 0.000000022 -0.000000108 -0.000000011 35 1 0.000000070 0.000000422 0.000000156 36 1 -0.000000227 -0.000000262 -0.000000271 37 1 -0.000000233 -0.000000687 -0.000000283 38 1 -0.000000361 -0.000001039 -0.000000421 39 1 -0.000000353 -0.000000694 -0.000000498 40 1 -0.000000213 -0.000000337 -0.000000344 41 1 0.000000074 0.000000335 0.000000041 42 1 0.000000311 0.000000992 0.000000351 43 1 0.000000347 0.000000946 0.000000424 44 1 0.000000216 0.000000248 0.000000456 45 1 0.000000144 -0.000000197 0.000000192 46 1 -0.000000153 0.000000338 -0.000000256 47 1 -0.000000137 0.000000527 -0.000000418 48 1 0.000000012 0.000000620 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000421 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 0.000000055 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 95 DE= 6.82D-11 DEPred=-6.95D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00246 0.00266 0.00327 0.00411 0.00789 Eigenvalues --- 0.00979 0.01039 0.01211 0.01606 0.01648 Eigenvalues --- 0.01823 0.01918 0.02007 0.02114 0.02126 Eigenvalues --- 0.02176 0.02193 0.02218 0.02223 0.02233 Eigenvalues --- 0.02236 0.02246 0.02255 0.02263 0.02274 Eigenvalues --- 0.02288 0.02300 0.02330 0.02366 0.02505 Eigenvalues --- 0.02524 0.02549 0.02766 0.03319 0.04431 Eigenvalues --- 0.04730 0.04975 0.05073 0.05415 0.05523 Eigenvalues --- 0.05614 0.06033 0.06658 0.06958 0.07349 Eigenvalues --- 0.07584 0.08443 0.08755 0.09545 0.12888 Eigenvalues --- 0.15049 0.15634 0.15808 0.15959 0.15982 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16038 0.16059 0.16258 0.17494 0.18137 Eigenvalues --- 0.19140 0.19515 0.21529 0.21991 0.22151 Eigenvalues --- 0.22848 0.23199 0.23400 0.23560 0.23877 Eigenvalues --- 0.24134 0.24609 0.24835 0.24979 0.25063 Eigenvalues --- 0.25085 0.25753 0.26245 0.26868 0.27461 Eigenvalues --- 0.28750 0.29578 0.30186 0.30372 0.31977 Eigenvalues --- 0.33355 0.33791 0.34042 0.34558 0.34687 Eigenvalues --- 0.34758 0.34989 0.35049 0.35468 0.35531 Eigenvalues --- 0.35555 0.35576 0.35603 0.35604 0.35778 Eigenvalues --- 0.35965 0.36024 0.36253 0.36438 0.38601 Eigenvalues --- 0.39430 0.40225 0.40711 0.42475 0.42827 Eigenvalues --- 0.43441 0.43682 0.45990 0.46155 0.46897 Eigenvalues --- 0.47107 0.47353 0.47775 0.47989 0.48397 Eigenvalues --- 0.48522 0.49394 0.51038 0.51224 0.52273 Eigenvalues --- 0.52851 0.53868 0.55040 0.56526 0.60173 Eigenvalues --- 0.64854 0.67175 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.79580203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45551992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 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2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 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0.01261 D29 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91504 -0.00000 0.00000 -0.00001 -0.00001 0.91503 D31 3.03147 -0.00000 0.00000 -0.00001 -0.00001 3.03146 D32 -1.13340 -0.00000 0.00000 -0.00001 -0.00001 -1.13341 D33 3.04279 -0.00000 0.00000 -0.00001 -0.00001 3.04279 D34 -1.12396 0.00000 0.00000 -0.00000 -0.00000 -1.12397 D35 0.99435 0.00000 0.00000 -0.00000 -0.00000 0.99435 D36 -1.14984 -0.00000 0.00000 -0.00001 -0.00001 -1.14985 D37 0.96659 0.00000 0.00000 -0.00000 -0.00000 0.96659 D38 3.08491 0.00000 0.00000 -0.00000 -0.00000 3.08490 D39 -1.04973 -0.00000 0.00000 -0.00001 -0.00001 -1.04974 D40 1.08011 0.00000 0.00000 -0.00001 -0.00001 1.08010 D41 -3.13785 -0.00000 0.00000 -0.00001 -0.00001 -3.13786 D42 3.12195 0.00000 0.00000 -0.00001 -0.00001 3.12194 D43 -1.03140 0.00000 0.00000 -0.00001 -0.00001 -1.03141 D44 1.03382 0.00000 0.00000 -0.00001 -0.00001 1.03382 D45 1.01217 -0.00000 0.00000 -0.00001 -0.00001 1.01216 D46 -3.14118 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 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0.00000 0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 0.00000 -0.00000 -0.00000 -3.11714 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000046 0.000004 NO Predicted change in Energy=-3.009827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927243 6.670270 2 9 0 -1.999774 10.814002 2.821655 3 9 0 2.357974 9.390856 -0.063542 4 8 0 1.085907 8.421944 4.459195 5 7 0 1.126933 11.192001 5.092787 6 7 0 2.131419 10.913683 5.954336 7 7 0 2.718923 12.602291 4.576996 8 7 0 -0.490009 7.382041 6.489537 9 7 0 3.765254 4.253788 11.995105 10 6 0 3.058283 11.782553 5.605680 11 6 0 1.499072 12.197933 4.282330 12 6 0 -0.103081 10.428066 5.111497 13 6 0 -0.055683 9.191848 4.174608 14 6 0 -1.349060 8.335761 4.370751 15 6 0 -1.361837 7.112877 3.442858 16 6 0 -1.474886 7.878243 5.800913 17 6 0 -2.192355 7.232015 8.032913 18 6 0 -0.872896 7.015624 7.765424 19 6 0 2.983656 4.723250 11.282522 20 6 0 0.122258 6.433587 8.683381 21 6 0 -0.113989 6.374892 10.060926 22 6 0 0.817822 5.813021 10.915497 23 6 0 2.013639 5.304250 10.400062 24 6 0 2.264843 5.365381 9.027002 25 6 0 1.324006 5.926423 8.180243 26 6 0 0.064273 9.651571 2.725018 27 6 0 1.173746 9.302375 1.959467 28 6 0 1.274963 9.743782 0.651897 29 6 0 0.308089 10.531843 0.054441 30 6 0 -0.803972 10.887755 0.806879 31 6 0 -0.902303 10.445337 2.112536 32 1 0 4.010787 11.832231 6.114268 33 1 0 0.857152 12.599582 3.511688 34 1 0 0.928654 7.988709 5.319972 35 1 0 -2.207874 8.968125 4.136652 36 1 0 -2.742482 7.007088 8.933748 37 1 0 -1.027120 6.786562 10.475313 38 1 0 0.628422 5.773459 11.981762 39 1 0 3.192797 4.971508 8.629102 40 1 0 1.513712 5.969022 7.115017 41 1 0 1.952152 8.688718 2.391532 42 1 0 0.426743 10.856161 -0.972138 43 1 0 -1.595477 11.502525 0.395474 44 1 0 -0.928318 11.083140 4.832858 45 1 0 -0.246540 10.104534 6.141779 46 1 0 -0.475991 6.499789 3.616234 47 1 0 -2.249483 6.504261 3.627347 48 1 0 -1.371565 7.421359 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909025 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475616 3.882940 5.598867 2.841890 0.000000 6 N 5.959750 5.185594 6.211697 3.088253 1.352301 7 N 7.659745 5.342780 5.654926 4.489534 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368205 9 N 9.343160 12.665866 13.182598 9.019001 10.136150 10 C 7.239553 5.854300 6.192796 4.061821 2.083728 11 C 6.630886 4.036182 5.244425 3.802641 1.344332 12 C 4.115629 2.998295 5.823541 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875225 2.438096 3.848374 15 C 3.699376 3.806730 5.596519 2.956019 5.055244 16 C 1.735502 4.215468 7.167332 2.941680 4.272224 17 C 1.718857 6.326527 9.535128 4.993436 5.945041 18 C 2.540488 6.335487 8.796190 4.092163 5.346441 19 C 8.188876 11.555004 12.284591 7.989968 9.143576 20 C 3.985441 7.619115 9.500133 4.767173 6.045184 21 C 4.700882 8.698789 10.849492 6.083549 7.030422 22 C 6.073392 9.922648 11.649561 6.968658 7.933028 23 C 6.759394 10.192994 11.238591 6.773080 7.976154 24 C 6.291685 9.294126 9.942390 5.621151 7.121965 25 C 4.977411 7.978121 9.001743 4.486705 6.107171 26 C 5.270909 2.370839 3.620097 2.358620 3.018029 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673409 29 C 7.831944 3.614321 2.348999 4.945556 5.146964 30 C 6.918261 2.344078 3.605030 4.794922 4.710623 31 C 5.604870 1.357647 4.059144 3.681562 3.682010 32 H 8.023424 6.928559 6.845249 4.787927 3.125689 33 H 6.819207 3.438963 5.032957 4.289844 2.133996 34 H 4.132137 4.774889 5.743796 0.976401 3.217453 35 H 2.844802 2.275915 6.218303 3.354302 4.120772 36 H 2.454509 7.238916 10.613587 6.056403 6.873053 37 H 4.424727 8.703150 11.371397 6.582784 7.281444 38 H 6.770794 10.780634 12.695127 7.988291 8.778786 39 H 7.115425 9.737761 9.787217 5.807979 7.447674 40 H 4.918462 7.365554 7.997089 3.640500 5.614136 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863669 4.503623 2.588884 5.988262 6.114439 43 H 7.352684 2.554187 4.505509 5.761390 5.438077 44 H 4.186810 2.294644 6.135003 3.358376 2.074481 45 H 3.531381 3.821047 6.767484 2.727199 2.041911 46 H 4.197088 4.643889 5.470866 2.616254 5.173628 47 H 3.436903 4.391511 6.571435 3.936281 5.960085 48 H 4.593312 3.476451 4.882476 3.361011 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430669 6.419196 0.000000 9 N 9.138628 11.216981 7.629188 0.000000 10 C 1.317411 1.358428 5.721546 9.899842 0.000000 11 C 2.201082 1.318472 5.658713 11.301855 2.086848 12 C 2.437045 3.602312 3.365558 10.023462 3.474633 13 C 3.303871 4.414915 2.970343 10.007206 4.296104 14 C 4.611632 5.898669 2.477258 10.047362 5.729755 15 C 5.740774 6.933436 3.180375 10.373157 6.783888 16 C 4.716235 6.434488 1.300155 8.886156 5.985931 17 C 6.047329 8.056295 2.302716 7.749961 7.359895 18 C 5.244122 7.367366 1.381575 6.857870 6.545401 19 C 8.212024 10.349563 6.489084 1.157180 9.059021 20 C 5.617445 7.852260 2.467263 5.384279 6.834027 21 C 6.519706 8.768089 3.729686 4.825832 7.691249 22 C 7.235705 9.480769 4.874563 3.504871 8.297538 23 C 7.158498 9.363062 5.087010 2.591484 8.126856 24 C 6.343717 8.507738 4.253805 3.506638 7.315400 25 C 5.520811 7.713391 2.875406 4.828103 6.627998 26 C 4.036646 4.379924 4.430531 11.347592 4.669410 27 C 4.412757 4.486477 5.193968 11.529015 4.795585 28 C 5.497094 5.065817 6.539954 12.845620 5.645954 29 C 6.187010 5.527421 7.208930 13.926429 6.320135 30 C 5.925665 5.437298 6.684401 13.786362 6.224643 31 C 4.917544 4.882549 5.358349 12.561311 5.447609 32 H 2.097935 2.150607 6.340519 9.595694 1.080922 33 H 3.229944 2.145013 6.156718 12.250621 3.146001 34 H 3.225606 5.004220 1.936113 8.158023 4.360069 35 H 5.091034 6.137947 3.317045 10.938853 6.149102 36 H 6.920498 8.950672 3.344906 7.700857 8.217663 37 H 6.888304 9.090967 4.065648 5.629526 8.084786 38 H 8.062926 10.287551 5.831205 3.485584 9.092186 39 H 6.602298 8.652917 4.894023 3.488955 7.453154 40 H 5.116485 7.203773 2.530364 5.641518 6.201689 41 H 4.204305 4.547554 4.946231 10.732407 4.596313 42 H 7.133391 6.252675 8.281699 14.929380 7.144991 43 H 6.718439 6.108081 7.438955 14.691258 6.991577 44 H 3.263192 3.959249 4.078583 10.952966 4.120610 45 H 2.518838 4.181066 2.755392 9.197127 3.744998 46 H 5.634516 6.954931 3.005734 9.655991 6.660074 47 H 6.637031 7.922933 3.472518 10.548036 7.742516 48 H 6.093254 6.951988 4.187400 11.338427 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976363 2.526769 1.506824 2.481731 17 C 7.235597 4.807752 4.826265 3.916738 4.666108 18 C 6.679409 4.390980 4.277587 3.673323 4.351218 19 C 10.347829 8.952900 8.929076 8.921616 9.276527 20 C 7.381908 5.363301 5.288545 4.937796 5.488812 21 C 8.360738 6.397279 6.525901 6.143981 6.774996 22 C 9.232016 7.472156 7.590723 7.341205 7.891823 23 C 9.231159 7.661783 7.625732 7.539920 7.941515 24 C 8.353567 6.824150 6.600941 6.600313 6.883982 25 C 7.386218 5.631924 5.348986 5.240460 5.573530 26 C 3.311771 2.515201 1.525466 2.537184 2.999009 27 C 3.726364 3.582285 2.535855 3.621213 3.663814 28 C 4.387839 4.717551 3.805883 4.764231 4.654443 29 C 4.697802 5.074805 4.347837 5.118540 5.095032 30 C 4.370279 4.385465 3.844169 4.417123 4.637813 31 C 3.680516 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222077 6.632730 7.633729 33 H 1.080404 2.863026 3.589622 4.877041 5.918833 34 H 4.372602 2.656765 1.930886 2.491876 3.088201 35 H 4.918774 2.740785 2.164121 1.091901 2.153851 36 H 8.159127 5.768807 5.885702 4.952569 5.662795 37 H 8.603350 6.548658 6.813808 6.306294 7.047974 38 H 10.065444 8.330726 8.550149 8.270630 8.869501 39 H 8.601416 7.280823 6.943083 7.076738 7.226844 40 H 6.842782 5.148902 4.636336 4.618215 4.802284 41 H 4.011856 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168659 6.058332 43 H 5.016719 5.061875 4.689568 5.088412 5.348846 44 H 2.727282 1.089852 2.184439 2.817562 4.228833 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067405 4.219743 2.781298 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833550 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398056 26 C 3.869733 6.254628 5.764737 10.297671 6.772066 27 C 4.878536 7.245949 6.567123 10.543411 7.385567 28 C 6.128154 8.532917 7.915707 11.880049 8.763040 29 C 6.575905 8.988721 8.556739 12.921618 9.554520 30 C 5.869213 8.216302 7.963636 12.731314 9.095978 31 C 4.530115 6.858610 6.612029 11.486148 7.766587 32 H 6.769403 7.957522 7.055238 8.848924 7.132066 33 H 5.741950 7.651912 7.229656 11.266965 8.081212 34 H 2.453673 4.203967 3.189469 7.101990 3.792256 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597069 2.932290 37 H 4.821025 2.742538 2.723923 4.582049 2.157935 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870706 4.631869 2.673202 3.401299 40 H 3.782025 4.021519 2.685945 4.591381 2.147494 41 H 4.901565 7.150112 6.297528 9.789721 6.929755 42 H 7.639267 10.054107 9.632433 13.940125 10.624544 43 H 6.509127 8.770633 8.658554 13.618180 9.865807 44 H 3.392231 5.164234 5.014749 9.866606 6.127691 45 H 2.565422 3.951449 3.545407 8.112929 4.480135 46 H 2.769612 4.794697 4.199928 8.596350 5.102771 47 H 2.685557 4.465636 4.390919 9.442428 5.585126 48 H 3.436812 5.699332 5.407601 10.257434 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036414 9.076687 9.033578 7.932776 6.724815 27 C 8.709882 9.618355 9.377317 8.163361 7.079384 28 C 10.090016 11.000062 10.736937 9.502244 8.441009 29 C 10.843806 11.852833 11.716164 10.536986 9.395245 30 C 10.318886 11.426605 11.451796 10.367481 9.138359 31 C 8.964756 10.095014 10.179223 9.145851 7.886323 32 H 7.897622 8.335330 8.060470 7.304279 6.809231 33 H 9.087486 10.043672 10.099952 9.205105 8.157476 34 H 5.115482 6.004649 5.847293 4.733849 3.548306 35 H 6.797516 8.066118 8.394966 7.543241 6.170636 36 H 2.929024 4.246044 5.260269 5.270409 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067212 8.694536 7.427773 6.444689 42 H 11.920682 12.919059 12.754172 11.554656 10.434245 43 H 11.041213 12.201039 12.310000 11.272528 10.010940 44 H 7.082615 8.235391 8.546605 7.776882 6.547495 45 H 5.411794 6.506791 6.803243 6.090249 4.906991 46 H 6.456059 7.444787 7.324473 6.170532 4.939526 47 H 6.779971 7.937462 8.092213 7.129689 5.816578 48 H 7.837412 8.941983 8.944496 7.836990 6.554113 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456303 7.219590 7.227885 33 H 3.152503 3.658032 4.063074 4.065658 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308864 8.321405 9.603042 10.028558 9.212133 37 H 8.334656 9.148375 10.514002 11.153676 10.504675 38 H 10.052130 10.639409 12.022784 12.845459 12.372784 39 H 8.157748 8.204694 9.491495 10.619024 10.590719 40 H 5.910511 6.148700 7.488507 8.492620 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319620 3.649794 4.730393 5.436783 5.220564 47 H 4.009143 4.725438 5.636446 5.960558 5.409211 48 H 2.672755 3.194924 3.929409 4.240290 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990302 4.953298 0.000000 35 H 2.825547 7.126416 4.792958 3.492464 0.000000 36 H 7.857273 8.765736 8.580915 5.244064 5.209952 37 H 9.128978 8.358110 9.264651 5.643382 6.806763 38 H 11.025932 9.087167 10.880737 7.026871 8.932872 39 H 9.444483 7.352756 9.477905 5.017986 8.082221 40 H 7.134377 6.450900 7.574918 2.764709 5.631649 41 H 3.363251 5.289463 4.212913 3.180145 4.519882 42 H 3.383837 8.000952 4.830058 6.932881 6.050258 43 H 2.132238 8.015204 4.114573 6.555060 4.560113 44 H 2.794211 5.157316 2.689422 3.641584 2.568123 45 H 4.096458 4.594620 3.789562 2.556005 3.026349 46 H 4.243842 7.403127 6.244652 2.663200 3.059891 47 H 4.431887 8.588540 6.842332 3.894756 2.516297 48 H 3.073288 7.889850 5.746786 3.763176 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.709058 2.456946 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822799 10.110564 7.366419 5.468116 42 H 11.089902 12.235992 13.916826 11.595862 9.511452 43 H 9.717340 11.143002 13.115258 11.548782 9.243320 44 H 6.059925 7.092789 9.040077 8.291388 6.109498 45 H 4.859937 5.513416 7.323194 6.660613 4.598711 46 H 5.802611 6.887159 8.469318 6.397226 4.059817 47 H 5.352922 6.961933 8.866378 7.548861 5.158678 48 H 6.692602 8.111357 9.929705 8.104602 5.718531 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491014 6.391092 6.054247 4.763599 4.407404 47 H 4.894163 6.874335 5.987936 4.915778 4.826605 48 H 3.557150 5.135883 4.550698 4.420695 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796054741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000029 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2596 482. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000098 -0.000000168 2 9 0.000000239 0.000000563 0.000000303 3 9 0.000000173 0.000000695 0.000000154 4 8 -0.000000074 -0.000000005 0.000000088 5 7 0.000000271 0.000000042 0.000000179 6 7 0.000000171 -0.000000064 0.000000674 7 7 0.000000153 0.000000059 0.000000481 8 7 -0.000000124 -0.000000161 -0.000000145 9 7 -0.000000511 -0.000001280 -0.000000638 10 6 0.000000257 -0.000000605 0.000000547 11 6 0.000000350 0.000000160 0.000000769 12 6 0.000000178 -0.000000065 0.000000221 13 6 0.000000206 0.000000416 0.000000227 14 6 0.000000008 0.000000100 -0.000000101 15 6 -0.000000046 0.000000520 -0.000000188 16 6 -0.000000063 0.000000275 -0.000000156 17 6 -0.000000237 -0.000000184 -0.000000229 18 6 -0.000000109 -0.000000239 -0.000000379 19 6 -0.000000386 -0.000001131 -0.000000515 20 6 -0.000000259 -0.000000510 -0.000000228 21 6 -0.000000265 -0.000000586 -0.000000376 22 6 -0.000000206 -0.000000970 -0.000000415 23 6 -0.000000435 -0.000000866 -0.000000382 24 6 -0.000000390 -0.000000660 -0.000000517 25 6 -0.000000170 -0.000000650 -0.000000418 26 6 0.000000106 0.000000433 0.000000195 27 6 0.000000206 0.000000450 0.000000039 28 6 0.000000170 0.000000664 0.000000299 29 6 0.000000239 0.000000861 0.000000252 30 6 0.000000348 0.000000802 0.000000294 31 6 0.000000211 0.000000644 0.000000342 32 1 0.000000300 -0.000000360 0.000000591 33 1 0.000000427 0.000000257 0.000000687 34 1 -0.000000088 0.000000091 -0.000000211 35 1 -0.000000012 0.000000424 0.000000014 36 1 -0.000000136 -0.000000330 -0.000000271 37 1 -0.000000255 -0.000000614 -0.000000300 38 1 -0.000000342 -0.000001019 -0.000000421 39 1 -0.000000339 -0.000000754 -0.000000494 40 1 -0.000000258 -0.000000334 -0.000000376 41 1 0.000000057 0.000000372 0.000000068 42 1 0.000000306 0.000000981 0.000000387 43 1 0.000000312 0.000000939 0.000000438 44 1 0.000000252 0.000000186 0.000000389 45 1 0.000000122 -0.000000031 0.000000217 46 1 -0.000000145 0.000000327 -0.000000356 47 1 -0.000000151 0.000000491 -0.000000367 48 1 0.000000010 0.000000572 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000419 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 0.000000051 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 96 DE= -5.41D-11 DEPred=-3.01D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00295 0.00369 0.00395 0.00789 Eigenvalues --- 0.00985 0.01032 0.01199 0.01612 0.01650 Eigenvalues --- 0.01823 0.01913 0.02028 0.02115 0.02126 Eigenvalues --- 0.02176 0.02194 0.02218 0.02223 0.02233 Eigenvalues --- 0.02236 0.02245 0.02254 0.02263 0.02274 Eigenvalues --- 0.02288 0.02300 0.02332 0.02366 0.02502 Eigenvalues --- 0.02524 0.02539 0.02784 0.03321 0.04415 Eigenvalues --- 0.04719 0.04977 0.05071 0.05405 0.05522 Eigenvalues --- 0.05615 0.06032 0.06660 0.06913 0.07205 Eigenvalues --- 0.07578 0.08444 0.08756 0.09545 0.12842 Eigenvalues --- 0.15025 0.15592 0.15815 0.15951 0.15979 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16038 0.16063 0.16294 0.17466 0.18103 Eigenvalues --- 0.19108 0.19471 0.21530 0.21983 0.22098 Eigenvalues --- 0.22846 0.23173 0.23371 0.23597 0.23885 Eigenvalues --- 0.24138 0.24613 0.24833 0.24977 0.25067 Eigenvalues --- 0.25087 0.25752 0.26229 0.26835 0.27278 Eigenvalues --- 0.28745 0.29578 0.30170 0.30370 0.31872 Eigenvalues --- 0.33361 0.33799 0.34101 0.34562 0.34690 Eigenvalues --- 0.34757 0.34983 0.35044 0.35469 0.35530 Eigenvalues --- 0.35560 0.35575 0.35602 0.35603 0.35775 Eigenvalues --- 0.35961 0.36020 0.36275 0.36434 0.38562 Eigenvalues --- 0.39353 0.40229 0.40705 0.42492 0.42800 Eigenvalues --- 0.43436 0.43585 0.45955 0.46132 0.46877 Eigenvalues --- 0.47095 0.47362 0.47778 0.47967 0.48380 Eigenvalues --- 0.48514 0.49398 0.51053 0.51243 0.52229 Eigenvalues --- 0.52851 0.53865 0.55062 0.56523 0.60132 Eigenvalues --- 0.64819 0.67261 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.08974640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48868660D-03 Quartic linear search produced a step of -0.12194. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 -0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 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2.06198 A76 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 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-0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.130565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927234 6.670266 2 9 0 -1.999780 10.813997 2.821651 3 9 0 2.357978 9.390868 -0.063539 4 8 0 1.085907 8.421949 4.459195 5 7 0 1.126927 11.192001 5.092794 6 7 0 2.131402 10.913688 5.954357 7 7 0 2.718927 12.602281 4.577007 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765256 4.253790 11.995102 10 6 0 3.058274 11.782550 5.605703 11 6 0 1.499078 12.197925 4.282333 12 6 0 -0.103088 10.428067 5.111497 13 6 0 -0.055685 9.191849 4.174607 14 6 0 -1.349060 8.335759 4.370748 15 6 0 -1.361833 7.112875 3.442854 16 6 0 -1.474886 7.878240 5.800910 17 6 0 -2.192353 7.232009 8.032910 18 6 0 -0.872894 7.015623 7.765420 19 6 0 2.983659 4.723252 11.282519 20 6 0 0.122261 6.433588 8.683378 21 6 0 -0.113972 6.374924 10.060926 22 6 0 0.817839 5.813053 10.915498 23 6 0 2.013642 5.304252 10.400059 24 6 0 2.264832 5.365353 9.026995 25 6 0 1.323995 5.926394 8.180236 26 6 0 0.064272 9.651573 2.725017 27 6 0 1.173748 9.302381 1.959468 28 6 0 1.274965 9.743789 0.651898 29 6 0 0.308089 10.531847 0.054441 30 6 0 -0.803975 10.887755 0.806877 31 6 0 -0.902306 10.445336 2.112535 32 1 0 4.010772 11.832230 6.114300 33 1 0 0.857167 12.599570 3.511681 34 1 0 0.928654 7.988714 5.319972 35 1 0 -2.207875 8.968121 4.136649 36 1 0 -2.742480 7.007078 8.933744 37 1 0 -1.027091 6.786619 10.475315 38 1 0 0.628451 5.773515 11.981766 39 1 0 3.192775 4.971457 8.629092 40 1 0 1.513689 5.968971 7.115007 41 1 0 1.952155 8.688728 2.391534 42 1 0 0.426743 10.856166 -0.972138 43 1 0 -1.595481 11.502522 0.395472 44 1 0 -0.928324 11.083141 4.832854 45 1 0 -0.246552 10.104534 6.141777 46 1 0 -0.475990 6.499785 3.616236 47 1 0 -2.249482 6.504261 3.627337 48 1 0 -1.371553 7.421357 2.396169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909026 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651222 4.233781 4.797092 0.000000 5 N 5.475614 3.882946 5.598869 2.841886 0.000000 6 N 5.959740 5.185600 6.211714 3.088257 1.352301 7 N 7.659744 5.342792 5.654920 4.489522 2.188467 8 N 2.551626 5.245103 7.422208 2.772578 4.368198 9 N 9.343158 12.665866 13.182596 9.019000 10.136144 10 C 7.239545 5.854310 6.192807 4.061816 2.083728 11 C 6.630888 4.036193 5.244414 3.802629 1.344331 12 C 4.115629 2.998295 5.823540 2.421511 1.448062 13 C 4.044339 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699375 3.806727 5.596521 2.956020 5.055245 16 C 1.735502 4.215467 7.167332 2.941679 4.272221 17 C 1.718857 6.326527 9.535128 4.993434 5.945035 18 C 2.540488 6.335485 8.796188 4.092161 5.346433 19 C 8.188875 11.555004 12.284590 7.989967 9.143569 20 C 3.985441 7.619113 9.500132 4.767171 6.045175 21 C 4.700883 8.698778 10.849482 6.083536 7.030391 22 C 6.073392 9.922639 11.649551 6.968647 7.933001 23 C 6.759393 10.192993 11.238589 6.773078 7.976146 24 C 6.291683 9.294134 9.942397 5.621160 7.121980 25 C 4.977409 7.978130 9.001751 4.486716 6.107188 26 C 5.270910 2.370839 3.620097 2.358620 3.018032 27 C 6.426841 3.619339 2.345802 2.651700 3.659315 28 C 7.588978 4.071502 1.345110 4.034664 4.673413 29 C 7.831945 3.614321 2.348999 4.945557 5.146970 30 C 6.918262 2.344078 3.605030 4.794922 4.710630 31 C 5.604871 1.357647 4.059144 3.681562 3.682016 32 H 8.023413 6.928569 6.845266 4.787925 3.125689 33 H 6.819215 3.438976 5.032931 4.289828 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217448 35 H 2.844803 2.275913 6.218304 3.354302 4.120772 36 H 2.454510 7.238917 10.613587 6.056401 6.873048 37 H 4.424729 8.703130 11.371379 6.582763 7.281395 38 H 6.770795 10.780619 12.695112 7.988275 8.778747 39 H 7.115422 9.737776 9.787233 5.807997 7.447705 40 H 4.918458 7.365572 7.997107 3.640527 5.614176 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114445 43 H 7.352685 2.554187 4.505509 5.761390 5.438085 44 H 4.186815 2.294644 6.135000 3.358376 2.074482 45 H 3.531378 3.821045 6.767485 2.727201 2.041910 46 H 4.197082 4.643891 5.470875 2.616260 5.173631 47 H 3.436904 4.391504 6.571435 3.936285 5.960085 48 H 4.593315 3.476450 4.882473 3.361007 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430659 6.419184 0.000000 9 N 9.138618 11.216962 7.629188 0.000000 10 C 1.317411 1.358429 5.721533 9.899823 0.000000 11 C 2.201082 1.318472 5.658705 11.301843 2.086848 12 C 2.437045 3.602312 3.365556 10.023463 3.474633 13 C 3.303875 4.414911 2.970342 10.007206 4.296104 14 C 4.611632 5.898667 2.477258 10.047362 5.729753 15 C 5.740777 6.933432 3.180375 10.373156 6.783887 16 C 4.716228 6.434482 1.300155 8.886155 5.985923 17 C 6.047314 8.056287 2.302716 7.749960 7.359881 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212013 10.349544 6.489084 1.157180 9.059001 20 C 5.617429 7.852244 2.467263 5.384278 6.834008 21 C 6.519662 8.768047 3.729682 4.825832 7.691201 22 C 7.235665 9.480728 4.874561 3.504871 8.297492 23 C 7.158485 9.363043 5.087010 2.591484 8.126836 24 C 6.343732 8.507745 4.253807 3.506637 7.315409 25 C 5.520828 7.713401 2.875410 4.828102 6.628009 26 C 4.036656 4.379924 4.430529 11.347591 4.669417 27 C 4.412771 4.486471 5.193966 11.529013 4.795592 28 C 5.497110 5.065815 6.539952 12.845619 5.645965 29 C 6.187025 5.527426 7.208929 13.926428 6.320149 30 C 5.925678 5.437308 6.684400 13.786361 6.224656 31 C 4.917554 4.882557 5.358348 12.561310 5.447619 32 H 2.097936 2.150607 6.340505 9.595670 1.080922 33 H 3.229944 2.145013 6.156712 12.250611 3.146001 34 H 3.225604 5.004206 1.936111 8.158023 4.360060 35 H 5.091033 6.137948 3.317045 10.938853 6.149102 36 H 6.920482 8.950665 3.344905 7.700853 8.217648 37 H 6.888239 9.090908 4.065641 5.629527 8.084718 38 H 8.062871 10.287496 5.831202 3.485584 9.092124 39 H 6.602336 8.652942 4.894028 3.488954 7.453186 40 H 5.116533 7.203807 2.530372 5.641518 6.201729 41 H 4.204318 4.547541 4.946230 10.732406 4.596316 42 H 7.133407 6.252682 8.281698 14.929379 7.145007 43 H 6.718451 6.108095 7.438954 14.691258 6.991592 44 H 3.263190 3.959252 4.078585 10.952970 4.120610 45 H 2.518834 4.181066 2.755390 9.197131 3.744995 46 H 5.634523 6.954928 3.005730 9.655986 6.660076 47 H 6.637034 7.922929 3.472524 10.548043 7.742516 48 H 6.093256 6.951982 4.187398 11.338422 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894682 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481731 17 C 7.235594 4.807751 4.826265 3.916738 4.666108 18 C 6.679401 4.390978 4.277585 3.673322 4.351218 19 C 10.347817 8.952901 8.929075 8.921616 9.276526 20 C 7.381898 5.363300 5.288544 4.937795 5.488812 21 C 8.360706 6.397260 6.525889 6.143977 6.774999 22 C 9.231986 7.472141 7.590713 7.341202 7.891826 23 C 9.231147 7.661783 7.625732 7.539920 7.941514 24 C 8.353577 6.824166 6.600950 6.600315 6.883979 25 C 7.386230 5.631943 5.348997 5.240463 5.573526 26 C 3.311768 2.515201 1.525465 2.537184 2.999009 27 C 3.726354 3.582285 2.535855 3.621213 3.663816 28 C 4.387832 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074805 4.347837 5.118540 5.095033 30 C 4.370285 4.385465 3.844169 4.417123 4.637812 31 C 3.680521 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222078 6.632728 7.633729 33 H 1.080404 2.863028 3.589614 4.877040 5.918828 34 H 4.372590 2.656765 1.930886 2.491876 3.088202 35 H 4.918776 2.740784 2.164121 1.091901 2.153851 36 H 8.159125 5.768806 5.885701 4.952570 5.662795 37 H 8.603301 6.548624 6.813787 6.306286 7.047979 38 H 10.065401 8.330702 8.550133 8.270625 8.869505 39 H 8.601440 7.280851 6.943101 7.076743 7.226838 40 H 6.842816 5.148938 4.636360 4.618222 4.802276 41 H 4.011841 3.827209 2.732014 3.865216 3.817212 42 H 5.528081 6.121650 5.430623 6.168659 6.058332 43 H 5.016729 5.061875 4.689567 5.088412 5.348844 44 H 2.727287 1.089852 2.184439 2.817565 4.228835 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067403 4.219746 2.781302 2.168487 1.091173 47 H 6.848251 4.712323 3.512176 2.172051 1.091955 48 H 5.883344 4.245269 2.833547 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764736 10.297670 6.772065 27 C 4.878536 7.245949 6.567122 10.543409 7.385565 28 C 6.128154 8.532917 7.915705 11.880047 8.763038 29 C 6.575905 8.988721 8.556738 12.921617 9.554518 30 C 5.869213 8.216302 7.963635 12.731313 9.095977 31 C 4.530115 6.858610 6.612028 11.486147 7.766585 32 H 6.769394 7.957504 7.055218 8.848899 7.132042 33 H 5.741950 7.651915 7.229653 11.266955 8.081205 34 H 2.453672 4.203965 3.189466 7.101989 3.792254 35 H 2.120112 4.265580 4.331559 9.799714 5.703169 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742545 2.723922 4.582049 2.157934 38 H 6.859801 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401298 40 H 3.782029 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789720 6.929753 42 H 7.639267 10.054107 9.632432 13.940124 10.624542 43 H 6.509126 8.770633 8.658553 13.618180 9.865806 44 H 3.392234 5.164238 5.014751 9.866609 6.127693 45 H 2.565420 3.951446 3.545404 8.112933 4.480134 46 H 2.769609 4.794691 4.199923 8.596345 5.102766 47 H 2.685561 4.465641 4.390925 9.442435 5.585134 48 H 3.436812 5.699334 5.407600 10.257430 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033577 7.932785 6.724825 27 C 8.709871 9.618345 9.377315 8.163369 7.079393 28 C 10.090005 11.000052 10.736935 9.502252 8.441017 29 C 10.843795 11.852823 11.716163 10.536993 9.395254 30 C 10.318875 11.426596 11.451795 10.367489 9.138368 31 C 8.964745 10.095004 10.179222 9.145860 7.886332 32 H 7.897567 8.335276 8.060444 7.304287 6.809241 33 H 9.087461 10.043648 10.099943 9.205113 8.157488 34 H 5.115470 6.004639 5.847291 4.733858 3.548318 35 H 6.797511 8.066114 8.394965 7.543244 6.170640 36 H 2.929030 4.246047 5.260265 5.270401 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272977 9.067202 8.694535 7.427781 6.444698 42 H 11.920671 12.919049 12.754170 11.554664 10.434253 43 H 11.041202 12.201030 12.309999 11.272535 10.010948 44 H 7.082600 8.235380 8.546607 7.776900 6.547514 45 H 5.411774 6.506777 6.803245 6.090268 4.907013 46 H 6.456058 7.444785 7.324468 6.170524 4.939516 47 H 6.779986 7.937476 8.092220 7.129688 5.816576 48 H 7.837413 8.941982 8.944492 7.836983 6.554107 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640688 5.631294 6.456319 7.219608 7.227901 33 H 3.152492 3.658010 4.063053 4.065645 3.606337 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308865 8.321405 9.603043 10.028559 9.212134 37 H 8.334636 9.148355 10.513983 11.153657 10.504656 38 H 10.052115 10.639394 12.022768 12.845444 12.372769 39 H 8.157765 8.204710 9.491511 10.619040 10.590734 40 H 5.910531 6.148721 7.488526 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032632 45 H 3.460641 4.489144 5.708233 6.127470 5.420822 46 H 3.319627 3.649803 4.730402 5.436790 5.220570 47 H 4.009142 4.725439 5.636445 5.960554 5.409206 48 H 2.672751 3.194921 3.929406 4.240287 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990294 4.953284 0.000000 35 H 2.825547 7.126416 4.792963 3.492464 0.000000 36 H 7.857274 8.765716 8.580920 5.244061 5.209953 37 H 9.128958 8.358033 9.264612 5.643362 6.806753 38 H 11.025917 9.087094 10.880702 7.026857 8.932866 39 H 9.444499 7.352790 9.477926 5.018004 8.082227 40 H 7.134396 6.450942 7.574947 2.764738 5.631657 41 H 3.363251 5.289470 4.212887 3.180146 4.519883 42 H 3.383837 8.000972 4.830046 6.932881 6.050259 43 H 2.132238 8.015221 4.114578 6.555060 4.560112 44 H 2.794210 5.157316 2.689429 3.641584 2.568125 45 H 4.096457 4.594617 3.789566 2.556006 3.026345 46 H 4.243846 7.403130 6.244647 2.663203 3.059891 47 H 4.431882 8.588541 6.842327 3.894761 2.516294 48 H 3.073286 7.889849 5.746777 3.763173 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822780 10.110549 7.366436 5.468137 42 H 11.089903 12.235972 13.916811 11.595877 9.511469 43 H 9.717341 11.142982 13.115243 11.548797 9.243337 44 H 6.059930 7.092759 9.040056 8.291416 6.109533 45 H 4.859934 5.513379 7.323170 6.660645 4.598751 46 H 5.802604 6.887159 8.469318 6.397215 4.059802 47 H 5.352927 6.961952 8.866396 7.548855 5.158667 48 H 6.692604 8.111359 9.929706 8.104594 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491025 6.391099 6.054251 4.763603 4.407405 47 H 4.894166 6.874331 5.987928 4.915778 4.826604 48 H 3.557146 5.135881 4.550696 4.420695 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798095252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000023 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2957 2780. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000128 0.000000091 -0.000000069 2 9 0.000000237 0.000000612 0.000000307 3 9 0.000000166 0.000000692 0.000000178 4 8 0.000000033 0.000000101 -0.000000055 5 7 0.000000016 -0.000000045 0.000000424 6 7 0.000000439 -0.000000406 0.000000400 7 7 0.000000216 -0.000000131 0.000000861 8 7 0.000000003 -0.000000126 -0.000000397 9 7 -0.000000420 -0.000001318 -0.000000543 10 6 0.000000249 -0.000000087 0.000000405 11 6 0.000000594 0.000000252 0.000000549 12 6 0.000000110 0.000000083 0.000000316 13 6 0.000000095 0.000000189 0.000000158 14 6 -0.000000022 0.000000284 -0.000000055 15 6 -0.000000030 0.000000507 -0.000000152 16 6 -0.000000253 0.000000189 -0.000000237 17 6 -0.000000308 -0.000000158 -0.000000296 18 6 -0.000000312 -0.000000296 -0.000000048 19 6 -0.000000657 -0.000000979 -0.000000774 20 6 -0.000000229 -0.000000490 -0.000000284 21 6 -0.000000272 -0.000000703 -0.000000216 22 6 -0.000000219 -0.000000989 -0.000000502 23 6 -0.000000267 -0.000000952 -0.000000394 24 6 -0.000000294 -0.000000689 -0.000000239 25 6 -0.000000134 -0.000000546 -0.000000411 26 6 0.000000132 0.000000512 0.000000184 27 6 0.000000179 0.000000455 0.000000083 28 6 0.000000186 0.000000663 0.000000202 29 6 0.000000243 0.000000855 0.000000336 30 6 0.000000309 0.000000809 0.000000330 31 6 0.000000180 0.000000643 0.000000236 32 1 0.000000206 -0.000000426 0.000000562 33 1 0.000000325 0.000000252 0.000000638 34 1 -0.000000067 -0.000000053 -0.000000041 35 1 0.000000052 0.000000357 -0.000000030 36 1 -0.000000156 -0.000000298 -0.000000316 37 1 -0.000000263 -0.000000715 -0.000000315 38 1 -0.000000392 -0.000001079 -0.000000456 39 1 -0.000000352 -0.000000650 -0.000000504 40 1 -0.000000216 -0.000000284 -0.000000426 41 1 0.000000069 0.000000328 0.000000069 42 1 0.000000314 0.000000984 0.000000366 43 1 0.000000343 0.000000943 0.000000437 44 1 0.000000193 0.000000198 0.000000339 45 1 0.000000099 -0.000000024 0.000000290 46 1 -0.000000106 0.000000336 -0.000000357 47 1 -0.000000117 0.000000501 -0.000000341 48 1 -0.000000031 0.000000609 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000421 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 0.000000083 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 97 DE= -4.91D-11 DEPred=-1.13D-11 R= 4.34D+00 Trust test= 4.34D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00104 0.00262 0.00308 0.00406 0.00792 Eigenvalues --- 0.00993 0.01080 0.01211 0.01617 0.01652 Eigenvalues --- 0.01824 0.01915 0.02022 0.02115 0.02127 Eigenvalues --- 0.02176 0.02194 0.02218 0.02224 0.02233 Eigenvalues --- 0.02236 0.02246 0.02255 0.02263 0.02275 Eigenvalues --- 0.02290 0.02301 0.02330 0.02371 0.02502 Eigenvalues --- 0.02527 0.02546 0.02786 0.03316 0.04420 Eigenvalues --- 0.04750 0.05023 0.05105 0.05443 0.05534 Eigenvalues --- 0.05616 0.06036 0.06666 0.06928 0.07535 Eigenvalues --- 0.08080 0.08453 0.08819 0.09575 0.12833 Eigenvalues --- 0.15152 0.15709 0.15837 0.15962 0.15983 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16043 0.16083 0.16336 0.17508 0.18208 Eigenvalues --- 0.19158 0.19531 0.21563 0.21999 0.22196 Eigenvalues --- 0.22810 0.23179 0.23439 0.23570 0.23896 Eigenvalues --- 0.24161 0.24612 0.24847 0.24988 0.25073 Eigenvalues --- 0.25097 0.25751 0.26253 0.26981 0.27387 Eigenvalues --- 0.28771 0.29566 0.30174 0.30393 0.32416 Eigenvalues --- 0.33455 0.33811 0.34182 0.34582 0.34698 Eigenvalues --- 0.34773 0.34996 0.35062 0.35481 0.35530 Eigenvalues --- 0.35566 0.35578 0.35604 0.35608 0.35811 Eigenvalues --- 0.35987 0.36036 0.36286 0.36446 0.38621 Eigenvalues --- 0.39301 0.40297 0.40738 0.42546 0.42905 Eigenvalues --- 0.43445 0.43879 0.46044 0.46245 0.46867 Eigenvalues --- 0.47181 0.47371 0.47802 0.47973 0.48398 Eigenvalues --- 0.48522 0.49419 0.51280 0.51505 0.52411 Eigenvalues --- 0.52870 0.53878 0.55167 0.56729 0.60189 Eigenvalues --- 0.65092 0.67442 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.65974909D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36441 0.63559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.211238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927257 6.670275 2 9 0 -1.999776 10.813997 2.821652 3 9 0 2.357978 9.390860 -0.063540 4 8 0 1.085910 8.421948 4.459196 5 7 0 1.126928 11.192008 5.092784 6 7 0 2.131418 10.913693 5.954329 7 7 0 2.718910 12.602307 4.576992 8 7 0 -0.490007 7.382039 6.489538 9 7 0 3.765245 4.253765 11.995102 10 6 0 3.058278 11.782567 5.605672 11 6 0 1.499059 12.197946 4.282330 12 6 0 -0.103083 10.428068 5.111497 13 6 0 -0.055681 9.191849 4.174608 14 6 0 -1.349055 8.335759 4.370751 15 6 0 -1.361826 7.112871 3.442863 16 6 0 -1.474883 7.878247 5.800915 17 6 0 -2.192350 7.232027 8.032918 18 6 0 -0.872893 7.015628 7.765426 19 6 0 2.983649 4.723233 11.282519 20 6 0 0.122258 6.433586 8.683383 21 6 0 -0.113984 6.374900 10.060928 22 6 0 0.817824 5.813023 10.915498 23 6 0 2.013635 5.304238 10.400061 24 6 0 2.264835 5.365361 9.027000 25 6 0 1.323999 5.926408 8.180241 26 6 0 0.064276 9.651572 2.725018 27 6 0 1.173750 9.302378 1.959468 28 6 0 1.274966 9.743783 0.651897 29 6 0 0.308090 10.531840 0.054440 30 6 0 -0.803973 10.887750 0.806876 31 6 0 -0.902303 10.445333 2.112535 32 1 0 4.010783 11.832248 6.114256 33 1 0 0.857134 12.599595 3.511692 34 1 0 0.928656 7.988712 5.319973 35 1 0 -2.207871 8.968119 4.136648 36 1 0 -2.742477 7.007105 8.933754 37 1 0 -1.027109 6.786581 10.475317 38 1 0 0.628428 5.773468 11.981764 39 1 0 3.192783 4.971478 8.629098 40 1 0 1.513702 5.969001 7.115015 41 1 0 1.952158 8.688724 2.391534 42 1 0 0.426743 10.856157 -0.972140 43 1 0 -1.595479 11.502517 0.395471 44 1 0 -0.928323 11.083138 4.832858 45 1 0 -0.246539 10.104536 6.141779 46 1 0 -0.475982 6.499785 3.616246 47 1 0 -2.249474 6.504256 3.627349 48 1 0 -1.371548 7.421349 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475606 3.882939 5.598866 2.841892 0.000000 6 N 5.959744 5.185592 6.211691 3.088252 1.352301 7 N 7.659735 5.342777 5.654927 4.489539 2.188467 8 N 2.551626 5.245105 7.422211 2.772582 4.368211 9 N 9.343159 12.665871 13.182602 9.019005 10.136169 10 C 7.239545 5.854298 6.192790 4.061822 2.083728 11 C 6.630874 4.036179 5.244431 3.802648 1.344332 12 C 4.115618 2.998296 5.823541 2.421511 1.448062 13 C 4.044334 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875226 2.438096 3.848375 15 C 3.699382 3.806732 5.596521 2.956016 5.055245 16 C 1.735502 4.215465 7.167332 2.941680 4.272223 17 C 1.718857 6.326523 9.535129 4.993435 5.945036 18 C 2.540488 6.335485 8.796191 4.092164 5.346443 19 C 8.188876 11.555008 12.284595 7.989972 9.143593 20 C 3.985441 7.619115 9.500136 4.767175 6.045192 21 C 4.700882 8.698788 10.849492 6.083547 7.030423 22 C 6.073392 9.922649 11.649561 6.968658 7.933034 23 C 6.759394 10.192997 11.238594 6.773083 7.976169 24 C 6.291685 9.294131 9.942396 5.621158 7.121987 25 C 4.977410 7.978126 9.001749 4.486712 6.107191 26 C 5.270906 2.370839 3.620097 2.358620 3.018028 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673409 29 C 7.831942 3.614321 2.348999 4.945557 5.146964 30 C 6.918257 2.344078 3.605030 4.794922 4.710622 31 C 5.604865 1.357647 4.059144 3.681562 3.682009 32 H 8.023418 6.928556 6.845239 4.787927 3.125689 33 H 6.819192 3.438960 5.032971 4.289853 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275914 6.218302 3.354301 4.120773 36 H 2.454510 7.238911 10.613588 6.056402 6.873046 37 H 4.424728 8.703146 11.371394 6.582779 7.281437 38 H 6.770794 10.780633 12.695126 7.988289 8.778788 39 H 7.115424 9.737768 9.787226 5.807989 7.447703 40 H 4.918461 7.365560 7.997098 3.640512 5.614162 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988262 6.114438 43 H 7.352679 2.554187 4.505509 5.761390 5.438076 44 H 4.186795 2.294646 6.135006 3.358376 2.074481 45 H 3.531371 3.821049 6.767484 2.727198 2.041911 46 H 4.197091 4.643894 5.470875 2.616254 5.173630 47 H 3.436914 4.391510 6.571435 3.936280 5.960085 48 H 4.593319 3.476457 4.882473 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430677 6.419203 0.000000 9 N 9.138652 11.217011 7.629188 0.000000 10 C 1.317411 1.358429 5.721554 9.899872 0.000000 11 C 2.201082 1.318472 5.658719 11.301878 2.086848 12 C 2.437046 3.602312 3.365560 10.023472 3.474633 13 C 3.303870 4.414916 2.970345 10.007211 4.296103 14 C 4.611633 5.898670 2.477257 10.047361 5.729756 15 C 5.740772 6.933438 3.180369 10.373145 6.783887 16 C 4.716235 6.434487 1.300155 8.886155 5.985932 17 C 6.047327 8.056290 2.302716 7.749961 7.359893 18 C 5.244127 7.367370 1.381575 6.857869 6.545407 19 C 8.212046 10.349590 6.489084 1.157180 9.059049 20 C 5.617456 7.852272 2.467263 5.384278 6.834041 21 C 6.519711 8.768092 3.729685 4.825832 7.691255 22 C 7.235714 9.480779 4.874563 3.504870 8.297550 23 C 7.158518 9.363085 5.087010 2.591483 8.126880 24 C 6.343744 8.507769 4.253805 3.506637 7.315433 25 C 5.520835 7.713418 2.875406 4.828102 6.628026 26 C 4.036642 4.379923 4.430532 11.347596 4.669406 27 C 4.412752 4.486477 5.193969 11.529019 4.795579 28 C 5.497088 5.065816 6.539955 12.845624 5.645947 29 C 6.187005 5.527419 7.208931 13.926434 6.320129 30 C 5.925661 5.437295 6.684401 13.786366 6.224638 31 C 4.917541 4.882546 5.358350 12.561316 5.447605 32 H 2.097935 2.150607 6.340529 9.595730 1.080922 33 H 3.229944 2.145012 6.156723 12.250642 3.146001 34 H 3.225609 5.004227 1.936115 8.158027 4.360074 35 H 5.091036 6.137947 3.317046 10.938855 6.149103 36 H 6.920496 8.950666 3.344906 7.700856 8.217659 37 H 6.888300 9.090961 4.065647 5.629526 8.084782 38 H 8.062932 10.287556 5.831205 3.485584 9.092194 39 H 6.602333 8.652958 4.894024 3.488955 7.453196 40 H 5.116517 7.203807 2.530365 5.641518 6.201724 41 H 4.204299 4.547556 4.946233 10.732411 4.596308 42 H 7.133386 6.252673 8.281700 14.929385 7.144985 43 H 6.718436 6.108077 7.438955 14.691263 6.991572 44 H 3.263192 3.959248 4.078583 10.952975 4.120610 45 H 2.518840 4.181065 2.755395 9.197136 3.744999 46 H 5.634514 6.954936 3.005724 9.655974 6.660074 47 H 6.637031 7.922934 3.472514 10.548025 7.742516 48 H 6.093249 6.951987 4.187394 11.338413 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386065 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894689 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976360 2.526769 1.506824 2.481731 17 C 7.235590 4.807746 4.826263 3.916738 4.666109 18 C 6.679411 4.390979 4.277587 3.673322 4.351214 19 C 10.347850 8.952909 8.929080 8.921615 9.276516 20 C 7.381916 5.363304 5.288547 4.937795 5.488805 21 C 8.360739 6.397278 6.525900 6.143980 6.774991 22 C 9.232023 7.472158 7.590723 7.341205 7.891816 23 C 9.231177 7.661790 7.625736 7.539919 7.941505 24 C 8.353593 6.824162 6.600947 6.600312 6.883970 25 C 7.386240 5.631936 5.348993 5.240459 5.573519 26 C 3.311774 2.515201 1.525466 2.537184 2.999011 27 C 3.726369 3.582285 2.535855 3.621213 3.663816 28 C 4.387844 4.717552 3.805883 4.764231 4.654446 29 C 4.697805 5.074806 4.347838 5.118539 5.095035 30 C 4.370280 4.385466 3.844169 4.417123 4.637816 31 C 3.680516 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222075 6.632730 7.633727 33 H 1.080404 2.863026 3.589626 4.877043 5.918839 34 H 4.372609 2.656766 1.930885 2.491874 3.088195 35 H 4.918774 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768799 5.885699 4.952570 5.662797 37 H 8.603341 6.548650 6.813804 6.306293 7.047972 38 H 10.065446 8.330725 8.550147 8.270629 8.869495 39 H 8.601449 7.280840 6.943093 7.076737 7.226830 40 H 6.842812 5.148918 4.636346 4.618215 4.802270 41 H 4.011863 3.827209 2.732014 3.865216 3.817210 42 H 5.528084 6.121651 5.430623 6.168658 6.058335 43 H 5.016719 5.061876 4.689568 5.088412 5.348849 44 H 2.727281 1.089852 2.184439 2.817561 4.228833 45 H 3.299550 1.089373 2.176967 2.735078 4.180678 46 H 6.067412 4.219744 2.781300 2.168487 1.091173 47 H 6.848256 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764738 10.297674 6.772068 27 C 4.878536 7.245949 6.567124 10.543415 7.385569 28 C 6.128154 8.532917 7.915707 11.880053 8.763042 29 C 6.575905 8.988720 8.556739 12.921622 9.554521 30 C 5.869212 8.216300 7.963636 12.731318 9.095979 31 C 4.530114 6.858608 6.612029 11.486152 7.766588 32 H 6.769405 7.957522 7.055245 8.848958 7.132082 33 H 5.741948 7.651903 7.229656 11.266983 8.081218 34 H 2.453672 4.203966 3.189470 7.101994 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821024 2.742539 2.723923 4.582049 2.157934 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401299 40 H 3.782025 4.021518 2.685945 4.591381 2.147494 41 H 4.901567 7.150114 6.297530 9.789725 6.929757 42 H 7.639267 10.054105 9.632433 13.940129 10.624545 43 H 6.509124 8.770629 8.658553 13.618184 9.865808 44 H 3.392225 5.164224 5.014745 9.866613 6.127691 45 H 2.565420 3.951442 3.545406 8.112937 4.480138 46 H 2.769610 4.794694 4.199920 8.596332 5.102759 47 H 2.685560 4.465642 4.390918 9.442418 5.585122 48 H 3.436812 5.699335 5.407597 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036413 9.076688 9.033581 7.932782 6.724821 27 C 8.709882 9.618355 9.377320 8.163367 7.079390 28 C 10.090016 11.000062 10.736940 9.502250 8.441014 29 C 10.843805 11.852833 11.716168 10.536991 9.395251 30 C 10.318884 11.426606 11.451799 10.367487 9.138364 31 C 8.964755 10.095014 10.179226 9.145857 7.886328 32 H 7.897631 8.335346 8.060499 7.304316 6.809262 33 H 9.087485 10.043677 10.099968 9.205128 8.157496 34 H 5.115481 6.004649 5.847296 4.733856 3.548314 35 H 6.797517 8.066119 8.394967 7.543242 6.170637 36 H 2.929025 4.246044 5.260268 5.270407 4.274567 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067212 8.694540 7.427780 6.444696 42 H 11.920681 12.919059 12.754175 11.554662 10.434250 43 H 11.041212 12.201039 12.310004 11.272533 10.010944 44 H 7.082611 8.235391 8.546610 7.776892 6.547503 45 H 5.411791 6.506792 6.803250 6.090261 4.907003 46 H 6.456049 7.444774 7.324457 6.170514 4.939509 47 H 6.779970 7.937458 8.092204 7.129677 5.816567 48 H 7.837407 8.941975 8.944484 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640674 5.631275 6.456294 7.219582 7.227878 33 H 3.152510 3.658044 4.063086 4.065668 3.606344 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334652 9.148371 10.513999 11.153672 10.504671 38 H 10.052129 10.639408 12.022782 12.845458 12.372783 39 H 8.157757 8.204703 9.491504 10.619032 10.590727 40 H 5.910519 6.148710 7.488515 8.492628 8.328164 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912106 4.966480 4.032638 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319628 3.649802 4.730403 5.436792 5.220573 47 H 4.009144 4.725439 5.636447 5.960558 5.409211 48 H 2.672755 3.194922 3.929408 4.240291 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486579 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990306 4.953305 0.000000 35 H 2.825546 7.126418 4.792958 3.492463 0.000000 36 H 7.857270 8.765735 8.580903 5.244063 5.209953 37 H 9.128974 8.358108 9.264641 5.643378 6.806763 38 H 11.025931 9.087178 10.880737 7.026870 8.932874 39 H 9.444492 7.352804 9.477936 5.017996 8.082222 40 H 7.134384 6.450938 7.574945 2.764722 5.631650 41 H 3.363251 5.289455 4.212925 3.180145 4.519881 42 H 3.383837 8.000943 4.830068 6.932881 6.050256 43 H 2.132238 8.015198 4.114575 6.555059 4.560110 44 H 2.794214 5.157317 2.689419 3.641583 2.568123 45 H 4.096459 4.594621 3.789561 2.556005 3.026353 46 H 4.243849 7.403126 6.244663 2.663193 3.059891 47 H 4.431887 8.588540 6.842335 3.894753 2.516295 48 H 3.073292 7.889843 5.746793 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316794 0.000000 38 H 4.709058 2.456947 0.000000 39 H 6.282031 4.950820 4.296449 0.000000 40 H 4.743473 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822796 10.110563 7.366429 5.468126 42 H 11.089900 12.235988 13.916825 11.595870 9.511458 43 H 9.717336 11.142998 13.115257 11.548790 9.243326 44 H 6.059914 7.092778 9.040074 8.291402 6.109511 45 H 4.859929 5.513408 7.323192 6.660629 4.598726 46 H 5.802609 6.887151 8.469306 6.397206 4.059797 47 H 5.352929 6.961936 8.866376 7.548845 5.158663 48 H 6.692606 8.111355 9.929698 8.104585 5.718515 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965377 4.506815 0.000000 45 H 4.571994 7.185129 6.065810 1.770809 0.000000 46 H 3.491022 6.391101 6.054255 4.763600 4.407402 47 H 4.894165 6.874335 5.987934 4.915776 4.826606 48 H 3.557145 5.135884 4.550703 4.420697 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793614221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000031 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2864 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000115 0.000000085 -0.000000208 2 9 0.000000261 0.000000592 0.000000320 3 9 0.000000195 0.000000690 0.000000153 4 8 0.000000014 0.000000072 0.000000064 5 7 0.000000144 -0.000000010 0.000000522 6 7 0.000000122 -0.000000088 0.000000304 7 7 0.000000467 0.000000048 0.000000751 8 7 -0.000000133 -0.000000042 -0.000000107 9 7 -0.000000466 -0.000001285 -0.000000598 10 6 0.000000331 -0.000000340 0.000000595 11 6 0.000000249 -0.000000139 0.000000563 12 6 0.000000214 0.000000080 0.000000279 13 6 0.000000050 0.000000379 0.000000022 14 6 0.000000025 0.000000344 -0.000000057 15 6 -0.000000072 0.000000477 -0.000000210 16 6 -0.000000086 0.000000009 -0.000000100 17 6 -0.000000156 -0.000000222 -0.000000268 18 6 -0.000000077 -0.000000261 -0.000000353 19 6 -0.000000427 -0.000001126 -0.000000537 20 6 -0.000000232 -0.000000484 -0.000000311 21 6 -0.000000267 -0.000000646 -0.000000392 22 6 -0.000000232 -0.000000905 -0.000000419 23 6 -0.000000376 -0.000000893 -0.000000445 24 6 -0.000000370 -0.000000716 -0.000000453 25 6 -0.000000287 -0.000000536 -0.000000382 26 6 0.000000110 0.000000418 0.000000154 27 6 0.000000120 0.000000477 0.000000138 28 6 0.000000163 0.000000665 0.000000276 29 6 0.000000285 0.000000841 0.000000274 30 6 0.000000288 0.000000813 0.000000351 31 6 0.000000217 0.000000590 0.000000336 32 1 0.000000265 -0.000000379 0.000000570 33 1 0.000000355 0.000000284 0.000000582 34 1 0.000000009 -0.000000052 -0.000000060 35 1 0.000000041 0.000000412 -0.000000001 36 1 -0.000000176 -0.000000303 -0.000000278 37 1 -0.000000240 -0.000000636 -0.000000301 38 1 -0.000000338 -0.000001022 -0.000000416 39 1 -0.000000356 -0.000000732 -0.000000488 40 1 -0.000000260 -0.000000353 -0.000000369 41 1 0.000000064 0.000000354 0.000000045 42 1 0.000000310 0.000000993 0.000000363 43 1 0.000000330 0.000000951 0.000000426 44 1 0.000000197 0.000000211 0.000000353 45 1 0.000000123 -0.000000067 0.000000224 46 1 -0.000000132 0.000000347 -0.000000337 47 1 -0.000000135 0.000000492 -0.000000362 48 1 -0.000000017 0.000000614 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000035 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 98 DE= 3.37D-11 DEPred=-3.21D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00277 0.00326 0.00392 0.00789 Eigenvalues --- 0.00973 0.01034 0.01185 0.01621 0.01653 Eigenvalues --- 0.01823 0.01914 0.02025 0.02114 0.02127 Eigenvalues --- 0.02175 0.02194 0.02218 0.02223 0.02233 Eigenvalues --- 0.02236 0.02245 0.02254 0.02263 0.02274 Eigenvalues --- 0.02289 0.02300 0.02331 0.02367 0.02503 Eigenvalues --- 0.02530 0.02551 0.02781 0.03311 0.04409 Eigenvalues --- 0.04728 0.04977 0.05077 0.05428 0.05527 Eigenvalues --- 0.05618 0.06039 0.06651 0.06929 0.07321 Eigenvalues --- 0.07537 0.08440 0.08747 0.09553 0.12823 Eigenvalues --- 0.15067 0.15471 0.15824 0.15944 0.15980 Eigenvalues --- 0.15995 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16041 0.16069 0.16321 0.17478 0.18088 Eigenvalues --- 0.19169 0.19477 0.21523 0.21933 0.22037 Eigenvalues --- 0.22814 0.23152 0.23368 0.23561 0.23866 Eigenvalues --- 0.24134 0.24626 0.24848 0.24978 0.25066 Eigenvalues --- 0.25096 0.25748 0.26219 0.26790 0.27263 Eigenvalues --- 0.28721 0.29590 0.30216 0.30385 0.32120 Eigenvalues --- 0.33432 0.33750 0.34087 0.34579 0.34691 Eigenvalues --- 0.34762 0.34984 0.35051 0.35480 0.35529 Eigenvalues --- 0.35566 0.35573 0.35599 0.35607 0.35795 Eigenvalues --- 0.35981 0.36018 0.36304 0.36392 0.38520 Eigenvalues --- 0.39097 0.40290 0.40734 0.42546 0.42843 Eigenvalues --- 0.43442 0.43561 0.45992 0.46141 0.46892 Eigenvalues --- 0.47164 0.47381 0.47794 0.48014 0.48403 Eigenvalues --- 0.48517 0.49373 0.51085 0.51546 0.52203 Eigenvalues --- 0.52848 0.53864 0.55144 0.56558 0.60152 Eigenvalues --- 0.64687 0.67137 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.35504956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70800 0.29200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 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-0.00000 3.14044 D97 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00394 0.00000 -0.00000 0.00000 0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.084707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927242 6.670269 2 9 0 -1.999776 10.814000 2.821654 3 9 0 2.357975 9.390860 -0.063541 4 8 0 1.085908 8.421947 4.459195 5 7 0 1.126931 11.192003 5.092788 6 7 0 2.131415 10.913687 5.954339 7 7 0 2.718922 12.602291 4.576997 8 7 0 -0.490008 7.382041 6.489537 9 7 0 3.765252 4.253783 11.995104 10 6 0 3.058280 11.782555 5.605683 11 6 0 1.499071 12.197934 4.282330 12 6 0 -0.103083 10.428068 5.111497 13 6 0 -0.055683 9.191849 4.174608 14 6 0 -1.349058 8.335760 4.370750 15 6 0 -1.361832 7.112875 3.442859 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192354 7.232013 8.032912 18 6 0 -0.872895 7.015624 7.765423 19 6 0 2.983655 4.723247 11.282521 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113983 6.374903 10.060926 22 6 0 0.817827 5.813031 10.915498 23 6 0 2.013638 5.304248 10.400061 24 6 0 2.264838 5.365368 9.027000 25 6 0 1.324001 5.926411 8.180241 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173747 9.302378 1.959468 28 6 0 1.274964 9.743784 0.651897 29 6 0 0.308088 10.531843 0.054441 30 6 0 -0.803974 10.887754 0.806878 31 6 0 -0.902304 10.445336 2.112536 32 1 0 4.010783 11.832234 6.114271 33 1 0 0.857152 12.599582 3.511687 34 1 0 0.928655 7.988712 5.319973 35 1 0 -2.207873 8.968122 4.136650 36 1 0 -2.742482 7.007085 8.933747 37 1 0 -1.027110 6.786584 10.475315 38 1 0 0.628431 5.773477 11.981764 39 1 0 3.192788 4.971486 8.629099 40 1 0 1.513703 5.969002 7.115014 41 1 0 1.952154 8.688723 2.391533 42 1 0 0.426741 10.856162 -0.972138 43 1 0 -1.595479 11.502523 0.395473 44 1 0 -0.928321 11.083141 4.832857 45 1 0 -0.246543 10.104535 6.141779 46 1 0 -0.475987 6.499787 3.616240 47 1 0 -2.249480 6.504260 3.627345 48 1 0 -1.371554 7.421355 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475615 3.882941 5.598868 2.841889 0.000000 6 N 5.959748 5.185595 6.211700 3.088253 1.352301 7 N 7.659745 5.342782 5.654924 4.489531 2.188467 8 N 2.551626 5.245103 7.422209 2.772580 4.368204 9 N 9.343159 12.665867 13.182599 9.019002 10.136153 10 C 7.239551 5.854302 6.192797 4.061818 2.083728 11 C 6.630886 4.036184 5.244423 3.802639 1.344332 12 C 4.115628 2.998295 5.823541 2.421511 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699376 3.806731 5.596519 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941680 4.272223 17 C 1.718857 6.326526 9.535129 4.993436 5.945040 18 C 2.540488 6.335486 8.796190 4.092163 5.346440 19 C 8.188875 11.555005 12.284593 7.989969 9.143578 20 C 3.985441 7.619114 9.500134 4.767173 6.045184 21 C 4.700882 8.698786 10.849489 6.083545 7.030414 22 C 6.073392 9.922646 11.649559 6.968655 7.933022 23 C 6.759394 10.192994 11.238592 6.773081 7.976156 24 C 6.291685 9.294130 9.942394 5.621155 7.121975 25 C 4.977410 7.978125 9.001747 4.486710 6.107181 26 C 5.270909 2.370839 3.620097 2.358620 3.018029 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673411 29 C 7.831944 3.614321 2.348999 4.945557 5.146966 30 C 6.918260 2.344078 3.605030 4.794922 4.710625 31 C 5.604869 1.357647 4.059144 3.681562 3.682011 32 H 8.023421 6.928561 6.845250 4.787925 3.125689 33 H 6.819208 3.438966 5.032953 4.289841 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217452 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238916 10.613587 6.056403 6.873053 37 H 4.424728 8.703143 11.371391 6.582777 7.281429 38 H 6.770794 10.780629 12.695123 7.988286 8.778776 39 H 7.115424 9.737767 9.787225 5.807987 7.447690 40 H 4.918461 7.365561 7.997097 3.640511 5.614155 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863668 4.503623 2.588884 5.988262 6.114441 43 H 7.352683 2.554187 4.505509 5.761390 5.438079 44 H 4.186810 2.294644 6.135003 3.358376 2.074482 45 H 3.531380 3.821047 6.767484 2.727199 2.041911 46 H 4.197085 4.643893 5.470872 2.616256 5.173629 47 H 3.436904 4.391509 6.571434 3.936282 5.960085 48 H 4.593314 3.476455 4.882472 3.361007 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430667 6.419194 0.000000 9 N 9.138631 11.216983 7.629188 0.000000 10 C 1.317411 1.358429 5.721544 9.899844 0.000000 11 C 2.201082 1.318472 5.658712 11.301858 2.086848 12 C 2.437045 3.602312 3.365558 10.023465 3.474633 13 C 3.303871 4.414914 2.970343 10.007207 4.296103 14 C 4.611632 5.898668 2.477258 10.047362 5.729754 15 C 5.740773 6.933434 3.180373 10.373152 6.783886 16 C 4.716233 6.434486 1.300155 8.886155 5.985929 17 C 6.047327 8.056294 2.302716 7.749960 7.359893 18 C 5.244120 7.367365 1.381575 6.857869 6.545399 19 C 8.212027 10.349564 6.489084 1.157180 9.059022 20 C 5.617444 7.852259 2.467263 5.384278 6.834026 21 C 6.519695 8.768079 3.729685 4.825832 7.691238 22 C 7.235696 9.480761 4.874562 3.504870 8.297529 23 C 7.158500 9.363063 5.087010 2.591483 8.126857 24 C 6.343728 8.507748 4.253806 3.506637 7.315411 25 C 5.520822 7.713401 2.875407 4.828102 6.628008 26 C 4.036647 4.379923 4.430531 11.347593 4.669410 27 C 4.412759 4.486474 5.193968 11.529016 4.795584 28 C 5.497097 5.065815 6.539953 12.845621 5.645954 29 C 6.187013 5.527421 7.208930 13.926430 6.320137 30 C 5.925668 5.437299 6.684400 13.786363 6.224645 31 C 4.917545 4.882550 5.358349 12.561312 5.447610 32 H 2.097935 2.150607 6.340517 9.595696 1.080922 33 H 3.229944 2.145013 6.156717 12.250623 3.146001 34 H 3.225605 5.004216 1.936113 8.158024 4.360066 35 H 5.091035 6.137948 3.317046 10.938854 6.149103 36 H 6.920497 8.950672 3.344906 7.700855 8.217661 37 H 6.888285 9.090950 4.065646 5.629526 8.084767 38 H 8.062913 10.287537 5.831204 3.485584 9.092172 39 H 6.602318 8.652934 4.894025 3.488954 7.453173 40 H 5.116507 7.203791 2.530367 5.641518 6.201709 41 H 4.204307 4.547550 4.946232 10.732408 4.596311 42 H 7.133394 6.252676 8.281699 14.929381 7.144994 43 H 6.718442 6.108083 7.438954 14.691259 6.991579 44 H 3.263191 3.959250 4.078583 10.952969 4.120610 45 H 2.518838 4.181066 2.755392 9.197131 3.744998 46 H 5.634516 6.954931 3.005729 9.655983 6.660073 47 H 6.637032 7.922931 3.472519 10.548035 7.742515 48 H 6.093252 6.951984 4.187397 11.338420 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976363 2.526769 1.506824 2.481730 17 C 7.235596 4.807752 4.826265 3.916738 4.666106 18 C 6.679408 4.390980 4.277587 3.673322 4.351215 19 C 10.347831 8.952902 8.929077 8.921616 9.276522 20 C 7.381908 5.363302 5.288545 4.937795 5.488809 21 C 8.360730 6.397274 6.525897 6.143979 6.774994 22 C 9.232009 7.472153 7.590720 7.341204 7.891821 23 C 9.231160 7.661785 7.625733 7.539920 7.941511 24 C 8.353577 6.824158 6.600946 6.600313 6.883977 25 C 7.386228 5.631933 5.348992 5.240461 5.573525 26 C 3.311770 2.515201 1.525466 2.537184 2.999010 27 C 3.726362 3.582285 2.535855 3.621212 3.663814 28 C 4.387838 4.717551 3.805883 4.764230 4.654444 29 C 4.697803 5.074806 4.347838 5.118539 5.095033 30 C 4.370281 4.385465 3.844169 4.417123 4.637814 31 C 3.680517 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222075 6.632729 7.633727 33 H 1.080404 2.863027 3.589621 4.877041 5.918833 34 H 4.372599 2.656765 1.930886 2.491875 3.088199 35 H 4.918775 2.740786 2.164121 1.091901 2.153851 36 H 8.159127 5.768807 5.885702 4.952570 5.662793 37 H 8.603334 6.548646 6.813801 6.306291 7.047974 38 H 10.065432 8.330719 8.550144 8.270628 8.869499 39 H 8.601431 7.280835 6.943091 7.076739 7.226838 40 H 6.842799 5.148917 4.636346 4.618217 4.802277 41 H 4.011853 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058333 43 H 5.016722 5.061875 4.689567 5.088412 5.348847 44 H 2.727284 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067406 4.219744 2.781300 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452833 2.418638 25 C 4.159882 3.753806 2.486928 3.718359 1.398057 26 C 3.869733 6.254629 5.764737 10.297671 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915707 11.880050 8.763040 29 C 6.575905 8.988721 8.556739 12.921619 9.554520 30 C 5.869213 8.216302 7.963636 12.731315 9.095978 31 C 4.530114 6.858610 6.612029 11.486148 7.766587 32 H 6.769401 7.957520 7.055235 8.848926 7.132064 33 H 5.741950 7.651913 7.229656 11.266967 8.081212 34 H 2.453673 4.203966 3.189469 7.101991 3.792256 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742541 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401298 40 H 3.782027 4.021517 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789722 6.929755 42 H 7.639267 10.054106 9.632433 13.940126 10.624544 43 H 6.509125 8.770632 8.658554 13.618181 9.865807 44 H 3.392231 5.164234 5.014749 9.866609 6.127692 45 H 2.565421 3.951449 3.545407 8.112932 4.480136 46 H 2.769609 4.794691 4.199922 8.596341 5.102764 47 H 2.685559 4.465637 4.390919 9.442427 5.585127 48 H 3.436811 5.699332 5.407599 10.257427 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036410 9.076685 9.033579 7.932781 6.724820 27 C 8.709879 9.618352 9.377318 8.163366 7.079389 28 C 10.090013 11.000059 10.736938 9.502248 8.441013 29 C 10.843803 11.852831 11.716165 10.536990 9.395250 30 C 10.318882 11.426603 11.451797 10.367486 9.138363 31 C 8.964753 10.095011 10.179223 9.145856 7.886327 32 H 7.897610 8.335320 8.060470 7.304290 6.809242 33 H 9.087479 10.043667 10.099954 9.205113 8.157485 34 H 5.115478 6.004646 5.847294 4.733854 3.548312 35 H 6.797515 8.066117 8.394966 7.543242 6.170638 36 H 2.929026 4.246045 5.260267 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067209 8.694537 7.427778 6.444694 42 H 11.920679 12.919056 12.754172 11.554660 10.434249 43 H 11.041209 12.201036 12.310001 11.272531 10.010944 44 H 7.082610 8.235388 8.546607 7.776890 6.547503 45 H 5.411788 6.506788 6.803245 6.090258 4.907001 46 H 6.456054 7.444780 7.324465 6.170523 4.939516 47 H 6.779975 7.937465 8.092212 7.129685 5.816574 48 H 7.837410 8.941979 8.944490 7.836982 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456304 7.219592 7.227887 33 H 3.152501 3.658029 4.063071 4.065657 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308865 8.321405 9.603042 10.028558 9.212133 37 H 8.334649 9.148368 10.513996 11.153669 10.504668 38 H 10.052126 10.639405 12.022779 12.845455 12.372780 39 H 8.157756 8.204702 9.491503 10.619031 10.590725 40 H 5.910519 6.148709 7.488515 8.492628 8.328165 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319626 3.649800 4.730400 5.436789 5.220570 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194921 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990299 4.953295 0.000000 35 H 2.825546 7.126417 4.792960 3.492464 0.000000 36 H 7.857273 8.765734 8.580916 5.244063 5.209953 37 H 9.128971 8.358089 9.264638 5.643375 6.806760 38 H 11.025927 9.087150 10.880727 7.026867 8.932871 39 H 9.444490 7.352777 9.477919 5.017994 8.082223 40 H 7.134385 6.450921 7.574934 2.764721 5.631652 41 H 3.363251 5.289461 4.212908 3.180145 4.519881 42 H 3.383837 8.000955 4.830057 6.932881 6.050257 43 H 2.132238 8.015207 4.114575 6.555060 4.560111 44 H 2.794211 5.157317 2.689424 3.641583 2.568125 45 H 4.096458 4.594620 3.789563 2.556005 3.026350 46 H 4.243847 7.403125 6.244654 2.663198 3.059891 47 H 4.431886 8.588539 6.842331 3.894757 2.516295 48 H 3.073290 7.889846 5.746785 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950820 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822793 10.110560 7.366427 5.468125 42 H 11.089902 12.235985 13.916822 11.595869 9.511459 43 H 9.717340 11.142995 13.115253 11.548789 9.243327 44 H 6.059926 7.092778 9.040070 8.291400 6.109512 45 H 4.859937 5.513404 7.323187 6.660627 4.598727 46 H 5.802605 6.887154 8.469312 6.397216 4.059805 47 H 5.352923 6.961938 8.866382 7.548855 5.158671 48 H 6.692602 8.111356 9.929702 8.104593 5.718522 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491020 6.391098 6.054252 4.763601 4.407403 47 H 4.894163 6.874333 5.987933 4.915778 4.826605 48 H 3.557145 5.135882 4.550700 4.420696 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796014751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3096 759. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000015 0.000000112 -0.000000148 2 9 0.000000234 0.000000577 0.000000301 3 9 0.000000166 0.000000703 0.000000177 4 8 -0.000000020 0.000000098 0.000000019 5 7 0.000000268 -0.000000042 0.000000328 6 7 0.000000226 -0.000000240 0.000000430 7 7 0.000000282 -0.000000087 0.000000651 8 7 -0.000000103 -0.000000203 -0.000000214 9 7 -0.000000550 -0.000001273 -0.000000664 10 6 0.000000240 -0.000000279 0.000000572 11 6 0.000000320 0.000000237 0.000000679 12 6 0.000000171 0.000000012 0.000000274 13 6 0.000000121 0.000000283 0.000000108 14 6 -0.000000001 0.000000219 -0.000000035 15 6 -0.000000036 0.000000478 -0.000000241 16 6 -0.000000124 0.000000185 -0.000000132 17 6 -0.000000191 -0.000000155 -0.000000228 18 6 -0.000000153 -0.000000244 -0.000000292 19 6 -0.000000213 -0.000001218 -0.000000360 20 6 -0.000000228 -0.000000493 -0.000000269 21 6 -0.000000269 -0.000000627 -0.000000388 22 6 -0.000000378 -0.000000875 -0.000000404 23 6 -0.000000433 -0.000000872 -0.000000494 24 6 -0.000000323 -0.000000699 -0.000000548 25 6 -0.000000283 -0.000000528 -0.000000407 26 6 0.000000113 0.000000444 0.000000183 27 6 0.000000164 0.000000480 0.000000102 28 6 0.000000211 0.000000659 0.000000231 29 6 0.000000246 0.000000847 0.000000298 30 6 0.000000297 0.000000805 0.000000324 31 6 0.000000211 0.000000634 0.000000310 32 1 0.000000263 -0.000000398 0.000000577 33 1 0.000000359 0.000000263 0.000000658 34 1 -0.000000053 -0.000000017 -0.000000095 35 1 0.000000046 0.000000401 0.000000004 36 1 -0.000000165 -0.000000289 -0.000000283 37 1 -0.000000235 -0.000000656 -0.000000304 38 1 -0.000000341 -0.000001045 -0.000000399 39 1 -0.000000333 -0.000000741 -0.000000491 40 1 -0.000000246 -0.000000337 -0.000000377 41 1 0.000000074 0.000000355 0.000000058 42 1 0.000000310 0.000000986 0.000000367 43 1 0.000000333 0.000000934 0.000000423 44 1 0.000000220 0.000000205 0.000000358 45 1 0.000000123 -0.000000045 0.000000256 46 1 -0.000000142 0.000000351 -0.000000338 47 1 -0.000000137 0.000000487 -0.000000366 48 1 -0.000000026 0.000000606 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000039 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 99 DE= 4.14D-11 DEPred=-4.08D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00284 0.00366 0.00405 0.00791 Eigenvalues --- 0.01000 0.01055 0.01199 0.01616 0.01649 Eigenvalues --- 0.01823 0.01915 0.02018 0.02117 0.02127 Eigenvalues --- 0.02176 0.02193 0.02217 0.02223 0.02233 Eigenvalues --- 0.02236 0.02245 0.02254 0.02263 0.02273 Eigenvalues --- 0.02290 0.02300 0.02330 0.02367 0.02502 Eigenvalues --- 0.02529 0.02547 0.02779 0.03304 0.04410 Eigenvalues --- 0.04733 0.04939 0.05081 0.05387 0.05523 Eigenvalues --- 0.05610 0.06041 0.06659 0.06915 0.07308 Eigenvalues --- 0.07607 0.08445 0.08802 0.09527 0.12794 Eigenvalues --- 0.14917 0.15612 0.15808 0.15949 0.15984 Eigenvalues --- 0.15996 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16042 0.16073 0.16286 0.17495 0.18017 Eigenvalues --- 0.19140 0.19460 0.21493 0.21990 0.22128 Eigenvalues --- 0.22856 0.23176 0.23388 0.23592 0.23902 Eigenvalues --- 0.24149 0.24631 0.24855 0.24977 0.25065 Eigenvalues --- 0.25099 0.25751 0.26231 0.26885 0.27194 Eigenvalues --- 0.28707 0.29561 0.30228 0.30399 0.32008 Eigenvalues --- 0.33414 0.33778 0.34126 0.34573 0.34678 Eigenvalues --- 0.34760 0.34992 0.35034 0.35480 0.35530 Eigenvalues --- 0.35547 0.35574 0.35603 0.35608 0.35788 Eigenvalues --- 0.35967 0.36029 0.36315 0.36415 0.38544 Eigenvalues --- 0.39331 0.40343 0.40795 0.42554 0.42837 Eigenvalues --- 0.43455 0.43596 0.45992 0.46137 0.46750 Eigenvalues --- 0.47160 0.47334 0.47764 0.47997 0.48387 Eigenvalues --- 0.48504 0.49268 0.51008 0.51350 0.52285 Eigenvalues --- 0.52854 0.53860 0.55165 0.56576 0.60183 Eigenvalues --- 0.64884 0.67067 1.29765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.13699266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23979116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 -0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 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0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000026 0.000004 NO Predicted change in Energy=-1.366621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976132 7.927284 6.670284 2 9 0 -1.999778 10.813986 2.821647 3 9 0 2.357988 9.390866 -0.063535 4 8 0 1.085916 8.421955 4.459201 5 7 0 1.126920 11.192020 5.092779 6 7 0 2.131417 10.913709 5.954316 7 7 0 2.718885 12.602337 4.576986 8 7 0 -0.490005 7.382034 6.489538 9 7 0 3.765231 4.253725 11.995094 10 6 0 3.058267 11.782593 5.605659 11 6 0 1.499037 12.197966 4.282329 12 6 0 -0.103085 10.428071 5.111496 13 6 0 -0.055677 9.191851 4.174609 14 6 0 -1.349049 8.335755 4.370751 15 6 0 -1.361810 7.112863 3.442869 16 6 0 -1.474878 7.878250 5.800917 17 6 0 -2.192343 7.232052 8.032928 18 6 0 -0.872890 7.015635 7.765430 19 6 0 2.983639 4.723201 11.282514 20 6 0 0.122259 6.433584 8.683385 21 6 0 -0.113975 6.374913 10.060932 22 6 0 0.817830 5.813026 10.915500 23 6 0 2.013628 5.304217 10.400058 24 6 0 2.264820 5.365326 9.026995 25 6 0 1.323988 5.926382 8.180239 26 6 0 0.064279 9.651571 2.725019 27 6 0 1.173757 9.302382 1.959471 28 6 0 1.274973 9.743785 0.651900 29 6 0 0.308093 10.531835 0.054439 30 6 0 -0.803973 10.887740 0.806873 31 6 0 -0.902302 10.445326 2.112532 32 1 0 4.010775 11.832280 6.114237 33 1 0 0.857103 12.599614 3.511698 34 1 0 0.928661 7.988715 5.319975 35 1 0 -2.207867 8.968110 4.136642 36 1 0 -2.742468 7.007141 8.933768 37 1 0 -1.027091 6.786613 10.475324 38 1 0 0.628440 5.773482 11.981767 39 1 0 3.192759 4.971424 8.629090 40 1 0 1.513684 5.968965 7.115011 41 1 0 1.952167 8.688733 2.391540 42 1 0 0.426746 10.856150 -0.972141 43 1 0 -1.595482 11.502502 0.395465 44 1 0 -0.928331 11.083135 4.832857 45 1 0 -0.246538 10.104540 6.141779 46 1 0 -0.475964 6.499781 3.616260 47 1 0 -2.249456 6.504246 3.627353 48 1 0 -1.371527 7.421337 2.396181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651218 4.233782 4.797093 0.000000 5 N 5.475588 3.882936 5.598863 2.841895 0.000000 6 N 5.959732 5.185589 6.211676 3.088248 1.352301 7 N 7.659715 5.342770 5.654929 4.489549 2.188467 8 N 2.551626 5.245105 7.422212 2.772585 4.368223 9 N 9.343159 12.665879 13.182606 9.019011 10.136201 10 C 7.239531 5.854293 6.192779 4.061825 2.083728 11 C 6.630852 4.036174 5.244440 3.802659 1.344332 12 C 4.115599 2.998297 5.823541 2.421511 1.448062 13 C 4.044327 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994127 5.875226 2.438096 3.848375 15 C 3.699395 3.806734 5.596523 2.956013 5.055245 16 C 1.735502 4.215461 7.167334 2.941681 4.272222 17 C 1.718857 6.326514 9.535130 4.993433 5.945025 18 C 2.540488 6.335483 8.796192 4.092164 5.346447 19 C 8.188875 11.555015 12.284599 7.989977 9.143623 20 C 3.985441 7.619116 9.500138 4.767177 6.045205 21 C 4.700882 8.698786 10.849489 6.083544 7.030426 22 C 6.073392 9.922650 11.649560 6.968657 7.933044 23 C 6.759393 10.193002 11.238598 6.773088 7.976195 24 C 6.291684 9.294139 9.942404 5.621168 7.122024 25 C 4.977409 7.978132 9.001756 4.486723 6.107224 26 C 5.270900 2.370839 3.620097 2.358620 3.018025 27 C 6.426837 3.619339 2.345802 2.651701 3.659309 28 C 7.588974 4.071502 1.345110 4.034665 4.673405 29 C 7.831937 3.614321 2.348999 4.945557 5.146960 30 C 6.918249 2.344078 3.605030 4.794923 4.710618 31 C 5.604856 1.357647 4.059144 3.681562 3.682006 32 H 8.023407 6.928551 6.845223 4.787928 3.125689 33 H 6.819167 3.438955 5.032992 4.289867 2.133996 34 H 4.132132 4.774888 5.743796 0.976401 3.217466 35 H 2.844801 2.275911 6.218299 3.354301 4.120774 36 H 2.454510 7.238900 10.613588 6.056399 6.873032 37 H 4.424728 8.703139 11.371387 6.582771 7.281426 38 H 6.770794 10.780632 12.695122 7.988285 8.778793 39 H 7.115423 9.737780 9.787239 5.808005 7.447751 40 H 4.918459 7.365569 7.997111 3.640531 5.614206 41 H 6.570814 4.507722 2.585552 2.257606 3.774145 42 H 8.863662 4.503623 2.588884 5.988263 6.114435 43 H 7.352669 2.554187 4.505509 5.761391 5.438073 44 H 4.186768 2.294648 6.135008 3.358376 2.074481 45 H 3.531352 3.821052 6.767482 2.727196 2.041911 46 H 4.197103 4.643898 5.470882 2.616252 5.173631 47 H 3.436936 4.391510 6.571437 3.936279 5.960086 48 H 4.593332 3.476462 4.882472 3.360999 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430693 6.419220 0.000000 9 N 9.138694 11.217063 7.629188 0.000000 10 C 1.317411 1.358429 5.721572 9.899926 0.000000 11 C 2.201082 1.318472 5.658733 11.301918 2.086848 12 C 2.437046 3.602312 3.365567 10.023490 3.474633 13 C 3.303866 4.414920 2.970349 10.007218 4.296103 14 C 4.611634 5.898672 2.477256 10.047360 5.729757 15 C 5.740769 6.933441 3.180359 10.373127 6.783886 16 C 4.716239 6.434489 1.300156 8.886155 5.985936 17 C 6.047323 8.056280 2.302716 7.749960 7.359888 18 C 5.244137 7.367378 1.381575 6.857869 6.545418 19 C 8.212086 10.349637 6.489084 1.157180 9.059098 20 C 5.617477 7.852292 2.467263 5.384278 6.834064 21 C 6.519720 8.768100 3.729685 4.825832 7.691267 22 C 7.235732 9.480797 4.874562 3.504871 8.297572 23 C 7.158554 9.363125 5.087010 2.591484 8.126923 24 C 6.343792 8.507824 4.253805 3.506637 7.315491 25 C 5.520878 7.713465 2.875406 4.828102 6.628076 26 C 4.036634 4.379923 4.430534 11.347603 4.669401 27 C 4.412740 4.486480 5.193972 11.529024 4.795572 28 C 5.497076 5.065817 6.539957 12.845630 5.645938 29 C 6.186994 5.527416 7.208932 13.926440 6.320119 30 C 5.925653 5.437290 6.684402 13.786373 6.224629 31 C 4.917534 4.882543 5.358351 12.561323 5.447598 32 H 2.097936 2.150607 6.340548 9.595794 1.080922 33 H 3.229944 2.145013 6.156734 12.250677 3.146001 34 H 3.225616 5.004242 1.936117 8.158033 4.360086 35 H 5.091039 6.137947 3.317047 10.938857 6.149105 36 H 6.920488 8.950650 3.344906 7.700855 8.217650 37 H 6.888295 9.090950 4.065646 5.629527 8.084776 38 H 8.062943 10.287566 5.831204 3.485584 9.092207 39 H 6.602394 8.653030 4.894024 3.488954 7.453271 40 H 5.116571 7.203867 2.530365 5.641519 6.201786 41 H 4.204286 4.547562 4.946236 10.732416 4.596301 42 H 7.133374 6.252670 8.281701 14.929390 7.144974 43 H 6.718429 6.108070 7.438956 14.691270 6.991563 44 H 3.263194 3.959246 4.078586 10.952991 4.120610 45 H 2.518843 4.181065 2.755403 9.197153 3.745000 46 H 5.634510 6.954944 3.005710 9.655950 6.660076 47 H 6.637031 7.922937 3.472504 10.548005 7.742517 48 H 6.093243 6.951988 4.187385 11.338394 6.996026 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894693 3.919094 2.561955 1.535120 0.000000 16 C 5.459874 2.976357 2.526768 1.506824 2.481731 17 C 7.235577 4.807733 4.826259 3.916738 4.666114 18 C 6.679415 4.390978 4.277587 3.673321 4.351210 19 C 10.347886 8.952925 8.929086 8.921614 9.276499 20 C 7.381931 5.363310 5.288549 4.937794 5.488796 21 C 8.360742 6.397275 6.525897 6.143978 6.774985 22 C 9.232034 7.472161 7.590723 7.341203 7.891807 23 C 9.231207 7.661804 7.625741 7.539918 7.941490 24 C 8.353636 6.824184 6.600958 6.600311 6.883951 25 C 7.386278 5.631955 5.349002 5.240458 5.573501 26 C 3.311778 2.515201 1.525466 2.537184 2.999013 27 C 3.726377 3.582284 2.535855 3.621214 3.663818 28 C 4.387850 4.717551 3.805883 4.764231 4.654448 29 C 4.697808 5.074807 4.347838 5.118539 5.095037 30 C 4.370279 4.385467 3.844169 4.417122 4.637818 31 C 3.680515 3.103680 2.557369 3.122407 3.617493 32 H 3.130246 4.461070 5.222074 6.632732 7.633726 33 H 1.080404 2.863026 3.589634 4.877045 5.918847 34 H 4.372623 2.656769 1.930886 2.491872 3.088187 35 H 4.918773 2.740790 2.164122 1.091901 2.153851 36 H 8.159100 5.768783 5.885694 4.952570 5.662805 37 H 8.603328 6.548637 6.813796 6.306291 7.047971 38 H 10.065450 8.330724 8.550145 8.270627 8.869488 39 H 8.601507 7.280869 6.943107 7.076736 7.226807 40 H 6.842861 5.148945 4.636361 4.618213 4.802248 41 H 4.011873 3.827208 2.732014 3.865217 3.817212 42 H 5.528086 6.121651 5.430623 6.168658 6.058337 43 H 5.016715 5.061877 4.689567 5.088410 5.348851 44 H 2.727278 1.089852 2.184438 2.817559 4.228833 45 H 3.299548 1.089373 2.176967 2.735081 4.180678 46 H 6.067421 4.219743 2.781301 2.168488 1.091173 47 H 6.848259 4.712323 3.512176 2.172050 1.091955 48 H 5.883356 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933471 3.763015 2.452834 2.418638 25 C 4.159881 3.753806 2.486928 3.718360 1.398057 26 C 3.869732 6.254623 5.764737 10.297680 6.772070 27 C 4.878537 7.245948 6.567125 10.543420 7.385571 28 C 6.128155 8.532916 7.915708 11.880057 8.763043 29 C 6.575904 8.988717 8.556738 12.921627 9.554523 30 C 5.869210 8.216294 7.963634 12.731324 9.095980 31 C 4.530111 6.858602 6.612027 11.486158 7.766589 32 H 6.769410 7.957521 7.055259 8.849016 7.132110 33 H 5.741946 7.651886 7.229657 11.267015 8.081230 34 H 2.453672 4.203964 3.189470 7.101999 3.792261 35 H 2.120112 4.265580 4.331561 9.799718 5.703172 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671892 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782025 4.021516 2.685944 4.591381 2.147494 41 H 4.901569 7.150114 6.297531 9.789729 6.929760 42 H 7.639266 10.054102 9.632433 13.940134 10.624546 43 H 6.509121 8.770623 8.658551 13.618190 9.865809 44 H 3.392218 5.164205 5.014740 9.866627 6.127693 45 H 2.565418 3.951428 3.545404 8.112953 4.480143 46 H 2.769609 4.794698 4.199913 8.596310 5.102745 47 H 2.685561 4.465652 4.390915 9.442399 5.585113 48 H 3.436812 5.699340 5.407593 10.257403 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036410 9.076687 9.033586 7.932791 6.724829 27 C 8.709879 9.618354 9.377324 8.163376 7.079399 28 C 10.090013 11.000061 10.736944 9.502258 8.441022 29 C 10.843803 11.852833 11.716172 10.536999 9.395257 30 C 10.318882 11.426606 11.451804 10.367495 9.138371 31 C 8.964753 10.095014 10.179231 9.145866 7.886335 32 H 7.897646 8.335373 8.060549 7.304382 6.809318 33 H 9.087484 10.043685 10.099994 9.205167 8.157529 34 H 5.115478 6.004649 5.847301 4.733866 3.548325 35 H 6.797519 8.066121 8.394969 7.543244 6.170638 36 H 2.929025 4.246044 5.260267 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272985 9.067211 8.694544 7.427789 6.444705 42 H 11.920678 12.919058 12.754179 11.554669 10.434257 43 H 11.041209 12.201039 12.310008 11.272540 10.010950 44 H 7.082605 8.235391 8.546621 7.776910 6.547519 45 H 5.411788 6.506795 6.803263 6.090282 4.907022 46 H 6.456038 7.444759 7.324436 6.170489 4.939485 47 H 6.779967 7.937450 8.092187 7.129653 5.816545 48 H 7.837400 8.941965 8.944468 7.836956 6.554084 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640667 5.631264 6.456280 7.219569 7.227868 33 H 3.152521 3.658062 4.063105 4.065681 3.606350 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760878 4.035739 4.987512 5.043776 4.091853 36 H 7.308858 8.321404 9.603041 10.028553 9.212124 37 H 8.334645 9.148364 10.513992 11.153665 10.504664 38 H 10.052127 10.639404 12.022779 12.845455 12.372781 39 H 8.157770 8.204717 9.491517 10.619045 10.590739 40 H 5.910532 6.148724 7.488528 8.492638 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980729 4.912109 4.966484 4.032641 45 H 3.460641 4.489142 5.708232 6.127472 5.420827 46 H 3.319632 3.649808 4.730410 5.436798 5.220578 47 H 4.009145 4.725440 5.636447 5.960558 5.409210 48 H 2.672755 3.194921 3.929408 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486572 0.000000 33 H 3.113539 4.160248 0.000000 34 H 4.435657 4.990318 4.953320 0.000000 35 H 2.825542 7.126420 4.792955 3.492463 0.000000 36 H 7.857263 8.765729 8.580880 5.244061 5.209953 37 H 9.128967 8.358105 9.264624 5.643371 6.806765 38 H 11.025929 9.087196 10.880738 7.026868 8.932876 39 H 9.444504 7.352888 9.477989 5.018010 8.082224 40 H 7.134395 6.451005 7.574990 2.764741 5.631650 41 H 3.363251 5.289444 4.212945 3.180145 4.519880 42 H 3.383837 8.000928 4.830081 6.932880 6.050252 43 H 2.132238 8.015188 4.114576 6.555059 4.560106 44 H 2.794216 5.157317 2.689414 3.641585 2.568123 45 H 4.096461 4.594623 3.789558 2.556007 3.026360 46 H 4.243854 7.403125 6.244675 2.663183 3.059891 47 H 4.431887 8.588541 6.842339 3.894746 2.516294 48 H 3.073295 7.889837 5.746801 3.763157 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316797 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471198 0.000000 41 H 8.226062 8.822789 10.110559 7.366443 5.468142 42 H 11.089897 12.235981 13.916822 11.595881 9.511469 43 H 9.717328 11.142991 13.115255 11.548801 9.243335 44 H 6.059892 7.092763 9.040070 8.291428 6.109533 45 H 4.859912 5.513394 7.323190 6.660657 4.598754 46 H 5.802615 6.887145 8.469294 6.397176 4.059768 47 H 5.352943 6.961940 8.866371 7.548816 5.158634 48 H 6.692613 8.111354 9.929691 8.104562 5.718494 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965380 4.506818 0.000000 45 H 4.571991 7.185130 6.065812 1.770809 0.000000 46 H 3.491028 6.391108 6.054260 4.763599 4.407399 47 H 4.894166 6.874335 5.987934 4.915775 4.826607 48 H 3.557142 5.135886 4.550707 4.420699 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790104697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2596 482. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000236 0.000000024 -0.000000205 2 9 0.000000286 0.000000629 0.000000311 3 9 0.000000218 0.000000659 0.000000131 4 8 0.000000070 0.000000025 0.000000038 5 7 0.000000329 0.000000097 0.000000562 6 7 -0.000000092 0.000000021 0.000000420 7 7 0.000000573 0.000000104 0.000000658 8 7 -0.000000187 0.000000179 -0.000000114 9 7 -0.000000392 -0.000001266 -0.000000544 10 6 0.000000292 -0.000000450 0.000000528 11 6 0.000000111 -0.000000325 0.000000567 12 6 0.000000246 0.000000130 0.000000300 13 6 -0.000000110 0.000000322 -0.000000008 14 6 0.000000069 0.000000462 -0.000000077 15 6 -0.000000108 0.000000433 -0.000000232 16 6 0.000000189 -0.000000127 -0.000000048 17 6 -0.000000176 -0.000000336 -0.000000293 18 6 -0.000000077 -0.000000229 -0.000000380 19 6 -0.000000661 -0.000001034 -0.000000730 20 6 -0.000000235 -0.000000505 -0.000000342 21 6 -0.000000264 -0.000000758 -0.000000320 22 6 -0.000000175 -0.000000950 -0.000000473 23 6 -0.000000280 -0.000000912 -0.000000440 24 6 -0.000000342 -0.000000695 -0.000000269 25 6 -0.000000266 -0.000000470 -0.000000362 26 6 0.000000155 0.000000409 0.000000170 27 6 0.000000096 0.000000446 0.000000184 28 6 0.000000103 0.000000688 0.000000261 29 6 0.000000324 0.000000842 0.000000276 30 6 0.000000272 0.000000830 0.000000394 31 6 0.000000205 0.000000612 0.000000302 32 1 0.000000281 -0.000000375 0.000000588 33 1 0.000000396 0.000000292 0.000000581 34 1 0.000000002 -0.000000037 -0.000000045 35 1 0.000000054 0.000000442 0.000000035 36 1 -0.000000208 -0.000000314 -0.000000301 37 1 -0.000000257 -0.000000690 -0.000000296 38 1 -0.000000361 -0.000001043 -0.000000446 39 1 -0.000000358 -0.000000667 -0.000000493 40 1 -0.000000232 -0.000000337 -0.000000370 41 1 0.000000060 0.000000327 0.000000030 42 1 0.000000306 0.000000999 0.000000365 43 1 0.000000349 0.000000967 0.000000425 44 1 0.000000217 0.000000223 0.000000363 45 1 0.000000124 -0.000000096 0.000000191 46 1 -0.000000132 0.000000352 -0.000000330 47 1 -0.000000142 0.000000484 -0.000000359 48 1 -0.000000033 0.000000619 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000115 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 100 DE= -2.27D-11 DEPred=-1.37D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00283 0.00405 0.00765 0.00842 Eigenvalues --- 0.01018 0.01232 0.01279 0.01632 0.01682 Eigenvalues --- 0.01835 0.01957 0.02050 0.02125 0.02134 Eigenvalues --- 0.02177 0.02194 0.02196 0.02226 0.02231 Eigenvalues --- 0.02240 0.02244 0.02258 0.02260 0.02268 Eigenvalues --- 0.02285 0.02303 0.02326 0.02387 0.02485 Eigenvalues --- 0.02525 0.02567 0.02803 0.03306 0.04113 Eigenvalues --- 0.04752 0.05045 0.05131 0.05376 0.05531 Eigenvalues --- 0.05615 0.06116 0.06655 0.06868 0.07581 Eigenvalues --- 0.07845 0.08406 0.08798 0.09390 0.12283 Eigenvalues --- 0.14742 0.15377 0.15837 0.15930 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16043 0.16080 0.16339 0.17419 0.18081 Eigenvalues --- 0.18815 0.19307 0.20850 0.21831 0.22013 Eigenvalues --- 0.22571 0.23080 0.23443 0.23682 0.23917 Eigenvalues --- 0.24144 0.24627 0.24766 0.24933 0.25025 Eigenvalues --- 0.25109 0.25398 0.25823 0.26568 0.26936 Eigenvalues --- 0.28717 0.29583 0.30195 0.30375 0.32154 Eigenvalues --- 0.33475 0.33784 0.33912 0.34585 0.34687 Eigenvalues --- 0.34771 0.34951 0.35037 0.35464 0.35492 Eigenvalues --- 0.35531 0.35558 0.35582 0.35608 0.35735 Eigenvalues --- 0.35867 0.36011 0.36178 0.36378 0.38639 Eigenvalues --- 0.39676 0.39907 0.40610 0.42172 0.42919 Eigenvalues --- 0.43396 0.43479 0.45964 0.46109 0.46764 Eigenvalues --- 0.47134 0.47375 0.47876 0.48010 0.48312 Eigenvalues --- 0.48561 0.49375 0.50568 0.51421 0.52411 Eigenvalues --- 0.52896 0.53876 0.55801 0.56907 0.59914 Eigenvalues --- 0.64626 0.67149 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.20446528D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24701626D-03 Quartic linear search produced a step of -0.24206. Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84749 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64352 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.668871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976131 7.927296 6.670289 2 9 0 -1.999765 10.814006 2.821658 3 9 0 2.357969 9.390839 -0.063550 4 8 0 1.085917 8.421944 4.459192 5 7 0 1.126940 11.192018 5.092764 6 7 0 2.131463 10.913691 5.954264 7 7 0 2.718877 12.602365 4.576967 8 7 0 -0.490005 7.382035 6.489542 9 7 0 3.765219 4.253730 11.995114 10 6 0 3.058295 11.782594 5.605606 11 6 0 1.499024 12.197993 4.282334 12 6 0 -0.103064 10.428067 5.111501 13 6 0 -0.055672 9.191848 4.174609 14 6 0 -1.349048 8.335759 4.370754 15 6 0 -1.361814 7.112864 3.442875 16 6 0 -1.474877 7.878257 5.800922 17 6 0 -2.192345 7.232057 8.032930 18 6 0 -0.872893 7.015634 7.765434 19 6 0 2.983629 4.723204 11.282529 20 6 0 0.122253 6.433580 8.683390 21 6 0 -0.114012 6.374848 10.060931 22 6 0 0.817791 5.812963 10.915501 23 6 0 2.013621 5.304216 10.400070 24 6 0 2.264844 5.365384 9.027015 25 6 0 1.324013 5.926439 8.180256 26 6 0 0.064280 9.651570 2.725018 27 6 0 1.173749 9.302369 1.959464 28 6 0 1.274962 9.743769 0.651891 29 6 0 0.308085 10.531828 0.054436 30 6 0 -0.803972 10.887747 0.806877 31 6 0 -0.902298 10.445334 2.112536 32 1 0 4.010817 11.832271 6.114159 33 1 0 0.857063 12.599658 3.511733 34 1 0 0.928663 7.988708 5.319967 35 1 0 -2.207864 8.968115 4.136645 36 1 0 -2.742474 7.007149 8.933768 37 1 0 -1.027153 6.786498 10.475316 38 1 0 0.628375 5.773372 11.981762 39 1 0 3.192808 4.971531 8.629118 40 1 0 1.513734 5.969065 7.115035 41 1 0 1.952155 8.688712 2.391530 42 1 0 0.426736 10.856141 -0.972145 43 1 0 -1.595477 11.502517 0.395473 44 1 0 -0.928317 11.083130 4.832882 45 1 0 -0.246499 10.104529 6.141784 46 1 0 -0.475971 6.499777 3.616269 47 1 0 -2.249463 6.504252 3.627359 48 1 0 -1.371528 7.421335 2.396187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909006 0.000000 3 F 8.714307 5.416611 0.000000 4 O 4.651221 4.233783 4.797089 0.000000 5 N 5.475598 3.882924 5.598861 2.841901 0.000000 6 N 5.959761 5.185576 6.211640 3.088237 1.352300 7 N 7.659724 5.342745 5.654958 4.489582 2.188468 8 N 2.551627 5.245109 7.422214 2.772592 4.368234 9 N 9.343161 12.665882 13.182625 9.019023 10.136212 10 C 7.239556 5.854273 6.192760 4.061836 2.083728 11 C 6.630851 4.036151 5.244483 3.802694 1.344333 12 C 4.115603 2.998300 5.823544 2.421510 1.448061 13 C 4.044328 2.870779 4.881316 1.406046 2.498451 14 C 2.846418 2.994134 5.875221 2.438094 3.848380 15 C 3.699394 3.806751 5.596514 2.956007 5.055247 16 C 1.735502 4.215464 7.167331 2.941683 4.272229 17 C 1.718857 6.326516 9.535128 4.993439 5.945041 18 C 2.540489 6.335486 8.796195 4.092173 5.346464 19 C 8.188877 11.555017 12.284615 7.989988 9.143634 20 C 3.985443 7.619120 9.500145 4.767189 6.045223 21 C 4.700880 8.698808 10.849516 6.083577 7.030488 22 C 6.073391 9.922668 11.649588 6.968687 7.933100 23 C 6.759397 10.193006 11.238612 6.773101 7.976209 24 C 6.291691 9.294129 9.942400 5.621160 7.121995 25 C 4.977417 7.978120 9.001748 4.486709 6.107190 26 C 5.270899 2.370839 3.620097 2.358619 3.018020 27 C 6.426834 3.619339 2.345802 2.651698 3.659307 28 C 7.588971 4.071503 1.345109 4.034662 4.673402 29 C 7.831932 3.614321 2.349000 4.945554 5.146952 30 C 6.918247 2.344078 3.605031 4.794921 4.710608 31 C 5.604855 1.357648 4.059144 3.681562 3.681996 32 H 8.023438 6.928530 6.845187 4.787931 3.125688 33 H 6.819151 3.438928 5.033079 4.289912 2.133997 34 H 4.132137 4.774888 5.743792 0.976400 3.217473 35 H 2.844800 2.275920 6.218292 3.354301 4.120779 36 H 2.454508 7.238900 10.613586 6.056406 6.873049 37 H 4.424723 8.703176 11.371426 6.582818 7.281524 38 H 6.770791 10.780660 12.695160 7.988325 8.778872 39 H 7.115432 9.737758 9.787222 5.807979 7.447689 40 H 4.918471 7.365543 7.997083 3.640487 5.614127 41 H 6.570809 4.507722 2.585553 2.257600 3.774146 42 H 8.863657 4.503623 2.588883 5.988260 6.114427 43 H 7.352667 2.554187 4.505510 5.761390 5.438060 44 H 4.186752 2.294658 6.135028 3.358376 2.074481 45 H 3.531367 3.821065 6.767479 2.727185 2.041913 46 H 4.197100 4.643913 5.470879 2.616245 5.173633 47 H 3.436935 4.391524 6.571425 3.936274 5.960089 48 H 4.593331 3.476482 4.882458 3.360989 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430712 6.419246 0.000000 9 N 9.138715 11.217105 7.629190 0.000000 10 C 1.317412 1.358429 5.721599 9.899966 0.000000 11 C 2.201082 1.318472 5.658751 11.301944 2.086848 12 C 2.437046 3.602312 3.365566 10.023482 3.474634 13 C 3.303858 4.414934 2.970350 10.007223 4.296105 14 C 4.611636 5.898683 2.477258 10.047365 5.729765 15 C 5.740761 6.933457 3.180359 10.373133 6.783889 16 C 4.716254 6.434503 1.300156 8.886159 5.985954 17 C 6.047363 8.056301 2.302715 7.749961 7.359926 18 C 5.244171 7.367407 1.381576 6.857870 6.545456 19 C 8.212108 10.349678 6.489086 1.157180 9.059140 20 C 5.617512 7.852329 2.467265 5.384279 6.834109 21 C 6.519813 8.768186 3.729693 4.825830 7.691369 22 C 7.235816 9.480882 4.874570 3.504869 8.297671 23 C 7.158581 9.363167 5.087013 2.591483 8.126968 24 C 6.343761 8.507818 4.253804 3.506638 7.315475 25 C 5.520843 7.713452 2.875403 4.828103 6.628055 26 C 4.036611 4.379931 4.430537 11.347612 4.669388 27 C 4.412709 4.486504 5.193974 11.529039 4.795559 28 C 5.497042 5.065835 6.539959 12.845646 5.645917 29 C 6.186962 5.527416 7.208934 13.926452 6.320092 30 C 5.925626 5.437276 6.684405 13.786382 6.224602 31 C 4.917513 4.882531 5.358355 12.561330 5.447577 32 H 2.097935 2.150608 6.340577 9.595844 1.080922 33 H 3.229944 2.145013 6.156747 12.250699 3.146001 34 H 3.225614 5.004273 1.936124 8.158044 4.360103 35 H 5.091047 6.137951 3.317049 10.938861 6.149112 36 H 6.920533 8.950671 3.344906 7.700858 8.217692 37 H 6.888431 9.091071 4.065659 5.629523 8.084920 38 H 8.063057 10.287679 5.831214 3.485581 9.092339 39 H 6.602315 8.652986 4.894020 3.488957 7.453207 40 H 5.116474 7.203806 2.530355 5.641518 6.201706 41 H 4.204255 4.547601 4.946236 10.732432 4.596296 42 H 7.133340 6.252668 8.281703 14.929404 7.144944 43 H 6.718403 6.108044 7.438959 14.691277 6.991532 44 H 3.263197 3.959241 4.078571 10.952969 4.120610 45 H 2.518851 4.181064 2.755395 9.197130 3.745004 46 H 5.634498 6.954968 3.005707 9.655954 6.660079 47 H 6.637029 7.922951 3.472504 10.548012 7.742523 48 H 6.093226 6.951999 4.187384 11.338399 6.996019 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386089 1.551854 0.000000 14 C 4.799602 2.545375 1.563388 0.000000 15 C 5.894711 3.919099 2.561955 1.535121 0.000000 16 C 5.459882 2.976357 2.526768 1.506824 2.481732 17 C 7.235586 4.807736 4.826260 3.916738 4.666110 18 C 6.679433 4.390979 4.277590 3.673323 4.351207 19 C 10.347911 8.952917 8.929090 8.921618 9.276503 20 C 7.381955 5.363309 5.288554 4.937797 5.488795 21 C 8.360807 6.397309 6.525923 6.143988 6.774978 22 C 9.232096 7.472187 7.590746 7.341212 7.891803 23 C 9.231233 7.661799 7.625747 7.539923 7.941493 24 C 8.353624 6.824148 6.600944 6.600311 6.883963 25 C 7.386259 5.631915 5.348985 5.240457 5.573513 26 C 3.311796 2.515204 1.525466 2.537184 2.999015 27 C 3.726414 3.582287 2.535854 3.621209 3.663812 28 C 4.387885 4.717556 3.805883 4.764228 4.654444 29 C 4.697825 5.074811 4.347837 5.118536 5.095037 30 C 4.370279 4.385472 3.844170 4.417122 4.637825 31 C 3.680513 3.103685 2.557371 3.122410 3.617502 32 H 3.130247 4.461069 5.222071 6.632738 7.633723 33 H 1.080404 2.863025 3.589661 4.877057 5.918874 34 H 4.372651 2.656764 1.930883 2.491870 3.088181 35 H 4.918776 2.740800 2.164123 1.091900 2.153851 36 H 8.159106 5.768786 5.885695 4.952568 5.662800 37 H 8.603422 6.548700 6.813838 6.306306 7.047959 38 H 10.065535 8.330767 8.550177 8.270639 8.869480 39 H 8.601465 7.280810 6.943079 7.076733 7.226824 40 H 6.842803 5.148872 4.636320 4.618207 4.802271 41 H 4.011922 3.827208 2.732011 3.865210 3.817200 42 H 5.528102 6.121656 5.430623 6.168655 6.058336 43 H 5.016702 5.061882 4.689569 5.088412 5.348861 44 H 2.727271 1.089852 2.184441 2.817557 4.228836 45 H 3.299545 1.089373 2.176965 2.735088 4.180681 46 H 6.067447 4.219744 2.781302 2.168489 1.091173 47 H 6.848273 4.712328 3.512175 2.172050 1.091955 48 H 5.883373 4.245276 2.833545 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738259 6.606432 5.700698 0.000000 20 C 3.598130 2.533383 1.473685 4.227100 0.000000 21 C 4.718037 3.027716 2.501162 3.716935 1.398888 22 C 5.973331 4.402722 3.771969 2.452170 2.418937 23 C 6.320401 5.197121 4.266406 1.434303 2.792798 24 C 5.541455 4.933478 3.763018 2.452833 2.418639 25 C 4.159882 3.753814 2.486930 3.718359 1.398057 26 C 3.869732 6.254624 5.764741 10.297688 6.772076 27 C 4.878535 7.245948 6.567128 10.543432 7.385579 28 C 6.128154 8.532916 7.915712 11.880071 8.763051 29 C 6.575902 8.988715 8.556740 12.921637 9.554528 30 C 5.869210 8.216294 7.963637 12.731331 9.095986 31 C 4.530112 6.858603 6.612031 11.486164 7.766595 32 H 6.769430 7.957567 7.055305 8.849067 7.132162 33 H 5.741947 7.651879 7.229664 11.267035 8.081244 34 H 2.453675 4.203972 3.189480 7.102009 3.792272 35 H 2.120112 4.265580 4.331563 9.799720 5.703175 36 H 3.490037 1.079229 2.204634 6.597070 2.932291 37 H 4.821033 2.742525 2.723924 4.582046 2.157935 38 H 6.859810 5.067297 4.644830 2.671891 3.401660 39 H 6.183448 5.870714 4.631871 2.673202 3.401299 40 H 3.782024 4.021530 2.685947 4.591379 2.147494 41 H 4.901565 7.150113 6.297533 9.789742 6.929767 42 H 7.639264 10.054101 9.632435 13.940145 10.624552 43 H 6.509122 8.770623 8.658554 13.618196 9.865814 44 H 3.392202 5.164188 5.014724 9.866606 6.127677 45 H 2.565421 3.951436 3.545402 8.112931 4.480134 46 H 2.769608 4.794691 4.199907 8.596312 5.102741 47 H 2.685563 4.465648 4.390913 9.442404 5.585112 48 H 3.436812 5.699336 5.407591 10.257406 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036436 9.076712 9.033595 7.932783 6.724817 27 C 8.709906 9.618381 9.377336 8.163370 7.079388 28 C 10.090040 11.000088 10.736957 9.502254 8.441013 29 C 10.843827 11.852857 11.716182 10.536993 9.395247 30 C 10.318905 11.426628 11.451812 10.367487 9.138360 31 C 8.964777 10.095036 10.179238 9.145857 7.886324 32 H 7.897765 8.335489 8.060603 7.304367 6.809297 33 H 9.087532 10.043732 10.100014 9.205156 8.157513 34 H 5.115510 6.004678 5.847313 4.733858 3.548311 35 H 6.797530 8.066130 8.394973 7.543242 6.170636 36 H 2.929012 4.246037 5.260271 5.270419 4.274580 37 H 1.083973 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154243 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273011 9.067238 8.694556 7.427782 6.444693 42 H 11.920703 12.919083 12.754189 11.554664 10.434248 43 H 11.041231 12.201060 12.310015 11.272532 10.010940 44 H 7.082620 8.235399 8.546603 7.776866 6.547470 45 H 5.411819 6.506814 6.803245 6.090229 4.906966 46 H 6.456027 7.444751 7.324437 6.170501 4.939498 47 H 6.779951 7.937439 8.092192 7.129675 5.816569 48 H 7.837396 8.941962 8.944471 7.836965 6.554092 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383773 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377956 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382079 32 H 5.640647 5.631239 6.456246 7.219531 7.227833 33 H 3.152563 3.658134 4.063181 4.065735 3.606373 34 H 3.200943 3.616456 4.999110 5.880340 5.636882 35 H 2.760877 4.035734 4.987508 5.043771 4.091852 36 H 7.308858 8.321403 9.603040 10.028550 9.212122 37 H 8.334685 9.148404 10.514032 11.153703 10.504702 38 H 10.052161 10.639441 12.022816 12.845489 12.372813 39 H 8.157748 8.204696 9.491498 10.619025 10.590718 40 H 5.910500 6.148692 7.488500 8.492611 8.328148 41 H 2.145316 1.081282 2.144313 3.400301 3.865632 42 H 3.905301 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734539 3.980744 4.912129 4.966505 4.032661 45 H 3.460642 4.489138 5.708232 6.127475 5.420834 46 H 3.319638 3.649808 4.730411 5.436803 5.220589 47 H 4.009144 4.725433 5.636441 5.960554 5.409214 48 H 2.672755 3.194910 3.929399 4.240290 3.855390 31 32 33 34 35 31 C 0.000000 32 H 6.486546 0.000000 33 H 3.113553 4.160249 0.000000 34 H 4.435656 4.990330 4.953353 0.000000 35 H 2.825544 7.126426 4.792954 3.492462 0.000000 36 H 7.857262 8.765782 8.580868 5.244069 5.209950 37 H 9.129006 8.358269 9.264696 5.643416 6.806782 38 H 11.025960 9.087350 10.880803 7.026905 8.932888 39 H 9.444482 7.352817 9.477956 5.017986 8.082218 40 H 7.134366 6.450919 7.574943 2.764694 5.631643 41 H 3.363251 5.289426 4.213025 3.180140 4.519873 42 H 3.383837 8.000886 4.830134 6.932877 6.050248 43 H 2.132238 8.015151 4.114577 6.555058 4.560107 44 H 2.794234 5.157318 2.689400 3.641576 2.568127 45 H 4.096468 4.594627 3.789550 2.555991 3.026379 46 H 4.243865 7.403122 6.244715 2.663174 3.059892 47 H 4.431893 8.588543 6.842358 3.894743 2.516292 48 H 3.073305 7.889824 5.746833 3.763148 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316761 0.000000 38 H 4.709044 2.456945 0.000000 39 H 6.282047 4.950820 4.296450 0.000000 40 H 4.743492 4.291363 4.950474 2.471196 0.000000 41 H 8.226061 8.822828 10.110596 7.366421 5.468107 42 H 11.089894 12.236018 13.916857 11.595863 9.511443 43 H 9.717325 11.143027 13.115285 11.548781 9.243310 44 H 6.059872 7.092804 9.040094 8.291364 6.109459 45 H 4.859921 5.513461 7.323228 6.660580 4.598663 46 H 5.802608 6.887128 8.469281 6.397197 4.059796 47 H 5.352937 6.961912 8.866351 7.548850 5.158678 48 H 6.692609 8.111346 9.929685 8.104575 5.718510 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471080 5.965403 4.506838 0.000000 45 H 4.571982 7.185134 6.065822 1.770807 0.000000 46 H 3.491019 6.391114 6.054274 4.763601 4.407393 47 H 4.894153 6.874331 5.987941 4.915775 4.826613 48 H 3.557124 5.135884 4.550720 4.420709 4.742859 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303116 0.0724356 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4777122025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000047 -0.000010 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000000159 -0.000000118 2 9 0.000000707 0.000000350 0.000000244 3 9 0.000000634 0.000000620 -0.000000220 4 8 0.000000323 -0.000000505 0.000000378 5 7 -0.000000439 0.000001405 -0.000000166 6 7 0.000000973 -0.000000210 0.000000967 7 7 0.000000248 -0.000000021 0.000000626 8 7 -0.000000660 0.000000517 -0.000000546 9 7 -0.000001211 -0.000000825 -0.000001397 10 6 -0.000000091 -0.000000736 0.000000641 11 6 0.000000431 -0.000000870 0.000000959 12 6 -0.000000119 -0.000001749 -0.000000116 13 6 -0.000000393 0.000001959 -0.000000779 14 6 0.000000702 -0.000000106 0.000000587 15 6 0.000000080 0.000000999 0.000000143 16 6 0.000000423 -0.000000613 -0.000000118 17 6 -0.000000672 -0.000000124 -0.000000283 18 6 0.000000069 -0.000000326 -0.000000164 19 6 0.000000873 -0.000001949 0.000000842 20 6 -0.000000017 -0.000000610 -0.000000025 21 6 -0.000000100 -0.000000580 -0.000000957 22 6 0.000000053 -0.000000949 -0.000000986 23 6 -0.000001039 -0.000000518 -0.000000726 24 6 -0.000000758 -0.000000486 -0.000000499 25 6 -0.000000543 -0.000000594 -0.000000155 26 6 -0.000000102 0.000000530 0.000000523 27 6 0.000000807 0.000000227 -0.000000261 28 6 -0.000000938 0.000000673 0.000001337 29 6 0.000000773 0.000001073 -0.000000292 30 6 0.000000598 0.000000624 0.000000227 31 6 -0.000000373 0.000000816 0.000001052 32 1 0.000000312 -0.000000195 0.000000487 33 1 0.000000342 0.000000354 0.000000466 34 1 0.000000269 -0.000000314 0.000000214 35 1 -0.000000173 0.000000844 -0.000000142 36 1 -0.000000098 -0.000000312 -0.000000170 37 1 -0.000000405 -0.000000532 -0.000000193 38 1 -0.000000322 -0.000001022 -0.000000320 39 1 -0.000000328 -0.000000812 -0.000000479 40 1 -0.000000235 -0.000000296 -0.000000606 41 1 -0.000000048 0.000000537 -0.000000162 42 1 0.000000155 0.000000985 0.000000485 43 1 0.000000240 0.000000951 0.000000342 44 1 0.000000122 0.000000662 -0.000000122 45 1 0.000000297 -0.000000008 0.000000528 46 1 -0.000000305 0.000000452 -0.000000407 47 1 -0.000000337 0.000000278 -0.000000308 48 1 0.000000018 0.000000562 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001182 RMS 0.000000264 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 91 92 101 DE= 1.15D-10 DEPred=-1.67D-11 R=-6.87D+00 Trust test=-6.87D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 0 Eigenvalues --- 0.00175 0.00295 0.00373 0.00622 0.00796 Eigenvalues --- 0.00993 0.01091 0.01286 0.01647 0.01666 Eigenvalues --- 0.01830 0.01918 0.01988 0.02117 0.02128 Eigenvalues --- 0.02175 0.02192 0.02206 0.02222 0.02233 Eigenvalues --- 0.02237 0.02247 0.02254 0.02261 0.02268 Eigenvalues --- 0.02291 0.02299 0.02324 0.02374 0.02491 Eigenvalues --- 0.02541 0.02564 0.02802 0.03230 0.04302 Eigenvalues --- 0.04718 0.05043 0.05128 0.05436 0.05539 Eigenvalues --- 0.05623 0.06066 0.06654 0.06815 0.07475 Eigenvalues --- 0.07631 0.08439 0.08754 0.09515 0.12345 Eigenvalues --- 0.14784 0.15213 0.15833 0.15920 0.15983 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16043 0.16071 0.16279 0.17502 0.18191 Eigenvalues --- 0.19078 0.19223 0.21294 0.21554 0.22013 Eigenvalues --- 0.22595 0.23039 0.23338 0.23621 0.23833 Eigenvalues --- 0.24182 0.24532 0.24757 0.24934 0.25011 Eigenvalues --- 0.25111 0.25709 0.25878 0.26652 0.26814 Eigenvalues --- 0.28778 0.29637 0.30255 0.30305 0.32228 Eigenvalues --- 0.33478 0.33750 0.34109 0.34592 0.34710 Eigenvalues --- 0.34770 0.34969 0.35040 0.35382 0.35486 Eigenvalues --- 0.35531 0.35571 0.35592 0.35611 0.35833 Eigenvalues --- 0.35856 0.36014 0.36163 0.36320 0.38446 Eigenvalues --- 0.39723 0.39997 0.40836 0.42520 0.42788 Eigenvalues --- 0.43412 0.43468 0.45820 0.46104 0.47038 Eigenvalues --- 0.47109 0.47436 0.47915 0.48194 0.48237 Eigenvalues --- 0.48498 0.48925 0.50717 0.51872 0.52251 Eigenvalues --- 0.52926 0.53883 0.55273 0.57302 0.59832 Eigenvalues --- 0.64759 0.67440 1.29248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.42084893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75086981D-03 Quartic linear search produced a step of -0.98037. Iteration 1 RMS(Cart)= 0.00007152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27963 R2 3.24817 -0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 0.00000 0.00000 2.84749 R25 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64352 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 -0.00000 -0.00000 -0.00001 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00001 0.00000 1.89947 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00001 1.85538 A18 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91602 0.00000 0.00000 -0.00000 0.00000 1.91602 A20 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91643 0.00000 0.00000 -0.00000 -0.00000 1.91643 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91262 -0.00000 -0.00000 0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88249 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92280 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 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2.09330 A58 2.09527 0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 -0.00000 0.00000 2.09840 A77 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08107 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11368 0.00000 0.00001 -0.00001 -0.00000 3.11368 D3 0.00697 -0.00000 -0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00003 -0.00003 1.25198 D6 -0.85722 0.00000 0.00001 -0.00003 -0.00002 -0.85724 D7 -2.95498 -0.00000 0.00000 -0.00003 -0.00003 -2.95500 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11612 -0.00000 -0.00001 -0.00002 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0.00001 0.00000 -3.12027 D28 0.01261 -0.00000 -0.00000 0.00000 0.00000 0.01262 D29 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D30 0.91505 0.00000 -0.00001 -0.00002 -0.00004 0.91502 D31 3.03148 0.00000 -0.00001 -0.00002 -0.00003 3.03145 D32 -1.13339 -0.00000 -0.00002 -0.00002 -0.00004 -1.13342 D33 3.04281 -0.00000 -0.00002 -0.00001 -0.00003 3.04278 D34 -1.12394 -0.00000 -0.00002 -0.00001 -0.00003 -1.12397 D35 0.99437 -0.00000 -0.00002 -0.00001 -0.00003 0.99434 D36 -1.14982 0.00000 -0.00001 -0.00002 -0.00003 -1.14985 D37 0.96661 0.00000 -0.00001 -0.00001 -0.00003 0.96658 D38 3.08492 -0.00000 -0.00001 -0.00001 -0.00003 3.08489 D39 -1.04972 -0.00000 -0.00001 -0.00001 -0.00002 -1.04974 D40 1.08012 -0.00000 -0.00001 -0.00001 -0.00002 1.08010 D41 -3.13785 -0.00000 -0.00001 -0.00001 -0.00002 -3.13787 D42 3.12196 -0.00000 -0.00001 -0.00001 -0.00002 3.12194 D43 -1.03139 -0.00000 -0.00001 -0.00001 -0.00002 -1.03141 D44 1.03383 -0.00000 -0.00001 -0.00001 -0.00002 1.03381 D45 1.01218 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D81 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D87 -3.11714 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D90 0.00107 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 -0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 -0.00000 0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D100 0.00395 -0.00000 -0.00000 0.00000 -0.00000 0.00395 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00001 -0.01292 D106 3.12552 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.027273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976165 7.927169 6.670238 2 9 0 -1.999773 10.814025 2.821669 3 9 0 2.357949 9.390861 -0.063558 4 8 0 1.085902 8.421943 4.459184 5 7 0 1.126939 11.191984 5.092806 6 7 0 2.131406 10.913659 5.954375 7 7 0 2.718968 12.602230 4.577015 8 7 0 -0.490005 7.382051 6.489531 9 7 0 3.765268 4.253859 11.995132 10 6 0 3.058296 11.782501 5.605717 11 6 0 1.499113 12.197895 4.282338 12 6 0 -0.103082 10.428062 5.111502 13 6 0 -0.055688 9.191849 4.174603 14 6 0 -1.349065 8.335764 4.370742 15 6 0 -1.361849 7.112886 3.442839 16 6 0 -1.474889 7.878231 5.800901 17 6 0 -2.192367 7.231947 8.032882 18 6 0 -0.872897 7.015605 7.765409 19 6 0 2.983667 4.723306 11.282541 20 6 0 0.122262 6.433589 8.683375 21 6 0 -0.113979 6.374925 10.060921 22 6 0 0.817834 5.813071 10.915502 23 6 0 2.013648 5.304288 10.400073 24 6 0 2.264848 5.365389 9.027011 25 6 0 1.324009 5.926414 8.180242 26 6 0 0.064265 9.651579 2.725015 27 6 0 1.173732 9.302379 1.959457 28 6 0 1.274946 9.743792 0.651888 29 6 0 0.308073 10.531862 0.054441 30 6 0 -0.803981 10.887780 0.806887 31 6 0 -0.902308 10.445355 2.112543 32 1 0 4.010793 11.832166 6.114318 33 1 0 0.857212 12.599549 3.511682 34 1 0 0.928656 7.988721 5.319968 35 1 0 -2.207878 8.968132 4.136654 36 1 0 -2.742497 7.006987 8.933706 37 1 0 -1.027108 6.786609 10.475302 38 1 0 0.628439 5.773534 11.981768 39 1 0 3.192801 4.971507 8.629117 40 1 0 1.513711 5.968990 7.115015 41 1 0 1.952136 8.688715 2.391516 42 1 0 0.426724 10.856184 -0.972136 43 1 0 -1.595483 11.502559 0.395492 44 1 0 -0.928315 11.083143 4.832869 45 1 0 -0.246547 10.104519 6.141779 46 1 0 -0.476001 6.499798 3.616204 47 1 0 -2.249494 6.504268 3.627329 48 1 0 -1.371585 7.421376 2.396156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909049 0.000000 3 F 8.714309 5.416611 0.000000 4 O 4.651232 4.233781 4.797093 0.000000 5 N 5.475653 3.882943 5.598886 2.841881 0.000000 6 N 5.959771 5.185597 6.211743 3.088255 1.352301 7 N 7.659786 5.342793 5.654922 4.489497 2.188468 8 N 2.551627 5.245098 7.422206 2.772574 4.368173 9 N 9.343159 12.665856 13.182615 9.019005 10.136097 10 C 7.239579 5.854308 6.192827 4.061800 2.083728 11 C 6.630933 4.036192 5.244411 3.802608 1.344332 12 C 4.115668 2.998289 5.823548 2.421511 1.448061 13 C 4.044353 2.870775 4.881318 1.406047 2.498449 14 C 2.846416 2.994132 5.875220 2.438097 3.848373 15 C 3.699348 3.806734 5.596507 2.956023 5.055245 16 C 1.735503 4.215473 7.167327 2.941680 4.272221 17 C 1.718858 6.326540 9.535126 4.993441 5.945059 18 C 2.540489 6.335487 8.796188 4.092163 5.346428 19 C 8.188876 11.554994 12.284606 7.989971 9.143525 20 C 3.985443 7.619110 9.500136 4.767173 6.045154 21 C 4.700883 8.698770 10.849487 6.083540 7.030370 22 C 6.073393 9.922630 11.649562 6.968653 7.932972 23 C 6.759395 10.192986 11.238603 6.773083 7.976108 24 C 6.291686 9.294132 9.942410 5.621163 7.121939 25 C 4.977412 7.978131 9.001759 4.486718 6.107154 26 C 5.270920 2.370838 3.620097 2.358620 3.018039 27 C 6.426843 3.619339 2.345803 2.651700 3.659327 28 C 7.588979 4.071502 1.345110 4.034665 4.673427 29 C 7.831948 3.614322 2.348999 4.945557 5.146982 30 C 6.918272 2.344078 3.605031 4.794922 4.710636 31 C 5.604885 1.357647 4.059144 3.681562 3.682020 32 H 8.023442 6.928567 6.845291 4.787909 3.125688 33 H 6.819266 3.438979 5.032915 4.289807 2.133997 34 H 4.132148 4.774886 5.743799 0.976400 3.217424 35 H 2.844805 2.275920 6.218301 3.354301 4.120771 36 H 2.454511 7.238935 10.613584 6.056409 6.873082 37 H 4.424727 8.703117 11.371381 6.582766 7.281381 38 H 6.770795 10.780606 12.695123 7.988280 8.778719 39 H 7.115426 9.737776 9.787250 5.808001 7.447658 40 H 4.918463 7.365579 7.997115 3.640527 5.614142 41 H 6.570812 4.507721 2.585552 2.257604 3.774159 42 H 8.863672 4.503624 2.588884 5.988262 6.114458 43 H 7.352696 2.554186 4.505510 5.761390 5.438088 44 H 4.186859 2.294640 6.135010 3.358377 2.074484 45 H 3.531421 3.821038 6.767490 2.727198 2.041909 46 H 4.197063 4.643890 5.470847 2.616257 5.173624 47 H 3.436858 4.391520 6.571423 3.936283 5.960084 48 H 4.593287 3.476456 4.882467 3.361021 5.266121 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430625 6.419151 0.000000 9 N 9.138555 11.216885 7.629192 0.000000 10 C 1.317411 1.358428 5.721496 9.899742 0.000000 11 C 2.201083 1.318472 5.658678 11.301786 2.086848 12 C 2.437043 3.602312 3.365539 10.023436 3.474632 13 C 3.303877 4.414902 2.970335 10.007203 4.296099 14 C 4.611629 5.898659 2.477260 10.047371 5.729746 15 C 5.740777 6.933421 3.180392 10.373191 6.783880 16 C 4.716222 6.434478 1.300155 8.886159 5.985916 17 C 6.047330 8.056312 2.302715 7.749958 7.359900 18 C 5.244092 7.367342 1.381576 6.857870 6.545368 19 C 8.211953 10.349473 6.489088 1.157180 9.058926 20 C 5.617395 7.852211 2.467266 5.384278 6.833969 21 C 6.519631 8.768019 3.729682 4.825831 7.691167 22 C 7.235624 9.480686 4.874562 3.504870 8.297444 23 C 7.158432 9.362983 5.087015 2.591483 8.126770 24 C 6.343674 8.507676 4.253815 3.506637 7.315335 25 C 5.520778 7.713345 2.875418 4.828102 6.627948 26 C 4.036667 4.379919 4.430525 11.347594 4.669421 27 C 4.412792 4.486466 5.193963 11.529024 4.795602 28 C 5.497134 5.065816 6.539950 12.845632 5.645980 29 C 6.187045 5.527433 7.208926 13.926436 6.320165 30 C 5.925690 5.437313 6.684397 13.786362 6.224667 31 C 4.917561 4.882558 5.358344 12.561308 5.447624 32 H 2.097935 2.150607 6.340464 9.595572 1.080922 33 H 3.229945 2.145012 6.156692 12.250561 3.146000 34 H 3.225576 5.004165 1.936111 8.158025 4.360021 35 H 5.091029 6.137948 3.317043 10.938854 6.149098 36 H 6.920508 8.950705 3.344905 7.700847 8.217679 37 H 6.888217 9.090893 4.065636 5.629527 8.084697 38 H 8.062833 10.287458 5.831202 3.485583 9.092080 39 H 6.602270 8.652860 4.894038 3.488954 7.453098 40 H 5.116482 7.203747 2.530385 5.641518 6.201664 41 H 4.204340 4.547531 4.946226 10.732420 4.596323 42 H 7.133429 6.252690 8.281695 14.929388 7.145025 43 H 6.718459 6.108101 7.438951 14.691255 6.991600 44 H 3.263188 3.959263 4.078569 10.952939 4.120614 45 H 2.518827 4.181069 2.755364 9.197098 3.744993 46 H 5.634517 6.954902 3.005758 9.656037 6.660058 47 H 6.637029 7.922920 3.472536 10.548072 7.742505 48 H 6.093267 6.951979 4.187416 11.338464 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386049 1.551853 0.000000 14 C 4.799582 2.545370 1.563386 0.000000 15 C 5.894673 3.919097 2.561956 1.535121 0.000000 16 C 5.459873 2.976367 2.526770 1.506825 2.481730 17 C 7.235623 4.807777 4.826274 3.916738 4.666093 18 C 6.679396 4.390979 4.277587 3.673324 4.351223 19 C 10.347764 8.952876 8.929073 8.921625 9.276559 20 C 7.381874 5.363289 5.288543 4.937800 5.488829 21 C 8.360686 6.397248 6.525887 6.143978 6.775011 22 C 9.231954 7.472124 7.590711 7.341206 7.891846 23 C 9.231102 7.661762 7.625730 7.539928 7.941544 24 C 8.353526 6.824145 6.600950 6.600328 6.884014 25 C 7.386189 5.631926 5.348997 5.240475 5.573557 26 C 3.311761 2.515204 1.525466 2.537182 2.999006 27 C 3.726346 3.582290 2.535856 3.621208 3.663806 28 C 4.387828 4.717557 3.805883 4.764226 4.654434 29 C 4.697803 5.074809 4.347838 5.118536 5.095024 30 C 4.370286 4.385466 3.844169 4.417122 4.637810 31 C 3.680520 3.103678 2.557369 3.122409 3.617488 32 H 3.130247 4.461067 5.222072 6.632719 7.633720 33 H 1.080404 2.863031 3.589606 4.877039 5.918821 34 H 4.372555 2.656751 1.930884 2.491884 3.088222 35 H 4.918778 2.740783 2.164119 1.091901 2.153853 36 H 8.159167 5.768839 5.885714 4.952569 5.662775 37 H 8.603291 6.548614 6.813783 6.306281 7.047981 38 H 10.065372 8.330685 8.550131 8.270626 8.869522 39 H 8.601380 7.280827 6.943101 7.076759 7.226881 40 H 6.842772 5.148923 4.636362 4.618239 4.802314 41 H 4.011829 3.827214 2.732014 3.865209 3.817200 42 H 5.528083 6.121654 5.430623 6.168655 6.058324 43 H 5.016730 5.061873 4.689567 5.088412 5.348845 44 H 2.727299 1.089852 2.184442 2.817568 4.228839 45 H 3.299557 1.089373 2.176965 2.735071 4.180675 46 H 6.067381 4.219744 2.781296 2.168488 1.091173 47 H 6.848245 4.712325 3.512176 2.172052 1.091955 48 H 5.883342 4.245275 2.833554 2.176144 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738260 6.606428 5.700697 0.000000 20 C 3.598130 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716936 1.398887 22 C 5.973325 4.402728 3.771969 2.452171 2.418937 23 C 6.320401 5.197117 4.266405 1.434303 2.792797 24 C 5.541462 4.933467 3.763017 2.452833 2.418638 25 C 4.159890 3.753802 2.486929 3.718359 1.398057 26 C 3.869733 6.254635 5.764738 10.297672 6.772066 27 C 4.878533 7.245950 6.567122 10.543419 7.385568 28 C 6.128151 8.532918 7.915706 11.880058 8.763041 29 C 6.575904 8.988723 8.556738 12.921623 9.554520 30 C 5.869214 8.216309 7.963636 12.731314 9.095977 31 C 4.530117 6.858619 6.612030 11.486145 7.766585 32 H 6.769383 7.957518 7.055195 8.848808 7.131995 33 H 5.741956 7.651949 7.229654 11.266910 8.081189 34 H 2.453678 4.203973 3.189471 7.101991 3.792257 35 H 2.120112 4.265580 4.331558 9.799714 5.703169 36 H 3.490038 1.079229 2.204631 6.597059 2.932285 37 H 4.821014 2.742548 2.723920 4.582049 2.157934 38 H 6.859801 5.067309 4.644829 2.671890 3.401660 39 H 6.183460 5.870699 4.631871 2.673201 3.401299 40 H 3.782040 4.021511 2.685947 4.591381 2.147495 41 H 4.901560 7.150111 6.297525 9.789732 6.929756 42 H 7.639265 10.054108 9.632433 13.940132 10.624544 43 H 6.509128 8.770640 8.658554 13.618177 9.865805 44 H 3.392240 5.164264 5.014751 9.866580 6.127680 45 H 2.565420 3.951474 3.545401 8.112901 4.480117 46 H 2.769613 4.794684 4.199938 8.596392 5.102796 47 H 2.685553 4.465610 4.390921 9.442461 5.585142 48 H 3.436811 5.699319 5.407607 10.257468 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406303 1.384538 0.000000 26 C 8.036402 9.076678 9.033579 7.932789 6.724828 27 C 8.709874 9.618351 9.377323 8.163378 7.079399 28 C 10.090009 11.000058 10.736945 9.502262 8.441025 29 C 10.843795 11.852826 11.716169 10.537002 9.395260 30 C 10.318872 11.426594 11.451796 10.367494 9.138373 31 C 8.964741 10.095001 10.179221 9.145862 7.886336 32 H 7.897525 8.335218 8.060365 7.304197 6.809168 33 H 9.087447 10.043624 10.099906 9.205072 8.157456 34 H 5.115473 6.004643 5.847295 4.733861 3.548321 35 H 6.797505 8.066110 8.394967 7.543251 6.170647 36 H 2.929031 4.246046 5.260260 5.270394 4.274554 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082824 41 H 8.272982 9.067210 8.694545 7.427791 6.444704 42 H 11.920672 12.919052 12.754177 11.554673 10.434261 43 H 11.041196 12.201024 12.309998 11.272539 10.010953 44 H 7.082584 8.235358 8.546583 7.776878 6.547498 45 H 5.411757 6.506755 6.803217 6.090239 4.906989 46 H 6.456085 7.444821 7.324513 6.170573 4.939560 47 H 6.779990 7.937488 8.092243 7.129719 5.816601 48 H 7.837427 8.942005 8.944526 7.837025 6.554143 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640693 5.631306 6.456338 7.219628 7.227913 33 H 3.152481 3.657993 4.063037 4.065636 3.606332 34 H 3.200946 3.616462 4.999116 5.880345 5.636885 35 H 2.760880 4.035740 4.987515 5.043781 4.091861 36 H 7.308873 8.321408 9.603044 10.028563 9.212143 37 H 8.334632 9.148356 10.513983 11.153653 10.504648 38 H 10.052115 10.639399 12.022774 12.845445 12.372765 39 H 8.157771 8.204721 9.491525 10.619051 10.590742 40 H 5.910538 6.148727 7.488534 8.492648 8.328185 41 H 2.145317 1.081282 2.144313 3.400301 3.865632 42 H 3.905301 3.400966 2.143444 1.083109 2.163460 43 H 3.406988 3.867212 3.376146 2.163815 1.083363 44 H 2.734527 3.980731 4.912109 4.966481 4.032636 45 H 3.460641 4.489147 5.708237 6.127472 5.420821 46 H 3.319613 3.649779 4.730378 5.436769 5.220557 47 H 4.009142 4.725431 5.636438 5.960552 5.409212 48 H 2.672755 3.194920 3.929403 4.240283 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486602 0.000000 33 H 3.113527 4.160248 0.000000 34 H 4.435658 4.990253 4.953255 0.000000 35 H 2.825549 7.126410 4.792970 3.492468 0.000000 36 H 7.857286 8.765742 8.580967 5.244070 5.209954 37 H 9.128951 8.358007 9.264607 5.643364 6.806741 38 H 11.025911 9.087041 10.880679 7.026860 8.932859 39 H 9.444504 7.352684 9.477876 5.018007 8.082238 40 H 7.134404 6.450864 7.574913 2.764741 5.631671 41 H 3.363251 5.289480 4.212867 3.180147 4.519878 42 H 3.383837 8.000995 4.830038 6.932883 6.050257 43 H 2.132237 8.015232 4.114577 6.555060 4.560115 44 H 2.794212 5.157318 2.689447 3.641574 2.568126 45 H 4.096454 4.594613 3.789574 2.555989 3.026338 46 H 4.243838 7.403110 6.244625 2.663225 3.059892 47 H 4.431891 8.588527 6.842327 3.894774 2.516301 48 H 3.073290 7.889853 5.746774 3.763199 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.709066 2.456949 0.000000 39 H 6.282015 4.950820 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822783 10.110559 7.366447 5.468141 42 H 11.089906 12.235968 13.916813 11.595890 9.511479 43 H 9.717351 11.142972 13.115234 11.548804 9.243347 44 H 6.059965 7.092744 9.040033 8.291393 6.109521 45 H 4.859971 5.513367 7.323148 6.660613 4.598727 46 H 5.802592 6.887177 8.469352 6.397271 4.059851 47 H 5.352888 6.961945 8.866404 7.548894 5.158700 48 H 6.692584 8.111362 9.929725 8.104645 5.718565 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525377 0.000000 44 H 4.471072 5.965377 4.506810 0.000000 45 H 4.572000 7.185130 6.065803 1.770808 0.000000 46 H 3.490998 6.391078 6.054242 4.763603 4.407402 47 H 4.894153 6.874329 5.987939 4.915784 4.826599 48 H 3.557146 5.135876 4.550697 4.420701 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724364 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798288485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000035 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000126 -0.000011 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3109 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000623 -0.000000160 -0.000000016 2 9 0.000000228 0.000000542 0.000000167 3 9 0.000000188 0.000000782 0.000000143 4 8 -0.000000114 0.000000327 -0.000000392 5 7 0.000000432 -0.000000037 0.000000010 6 7 0.000000433 -0.000000172 -0.000000068 7 7 0.000000078 -0.000000126 0.000000559 8 7 -0.000000251 -0.000000433 -0.000000271 9 7 -0.000000985 -0.000001070 -0.000001076 10 6 0.000000264 -0.000000454 0.000001073 11 6 0.000000310 0.000000248 0.000001104 12 6 -0.000000219 -0.000000526 0.000000488 13 6 0.000000479 0.000001083 -0.000000379 14 6 0.000000172 -0.000000381 0.000000317 15 6 0.000000490 0.000000812 -0.000000006 16 6 -0.000000185 0.000000113 -0.000000015 17 6 -0.000000390 -0.000000027 0.000000129 18 6 -0.000000064 -0.000000101 -0.000000561 19 6 0.000000506 -0.000001515 0.000000293 20 6 -0.000000090 -0.000000625 -0.000000296 21 6 -0.000000083 -0.000000669 -0.000000539 22 6 -0.000000478 -0.000000772 -0.000000767 23 6 -0.000000714 -0.000000751 -0.000000852 24 6 -0.000000451 -0.000000581 -0.000000504 25 6 -0.000000607 -0.000000426 -0.000000134 26 6 0.000000338 0.000000617 0.000000728 27 6 0.000000274 0.000000394 0.000000111 28 6 -0.000000076 0.000000403 0.000000477 29 6 0.000000458 0.000001161 0.000000256 30 6 0.000000304 0.000000727 0.000000186 31 6 0.000000105 0.000000516 0.000000547 32 1 0.000000327 -0.000000261 0.000000560 33 1 0.000000277 0.000000061 0.000000490 34 1 -0.000000105 -0.000000479 0.000000237 35 1 -0.000000164 0.000000379 -0.000000197 36 1 -0.000000294 -0.000000261 -0.000000198 37 1 -0.000000397 -0.000000638 -0.000000174 38 1 -0.000000402 -0.000001042 -0.000000375 39 1 -0.000000345 -0.000000747 -0.000000546 40 1 -0.000000174 -0.000000304 -0.000000576 41 1 0.000000040 0.000000394 -0.000000065 42 1 0.000000208 0.000000981 0.000000376 43 1 0.000000335 0.000000930 0.000000271 44 1 0.000000293 0.000000361 -0.000000029 45 1 0.000000210 0.000000172 0.000000429 46 1 -0.000000404 0.000000486 -0.000000333 47 1 -0.000000352 0.000000371 -0.000000316 48 1 -0.000000027 0.000000702 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000492 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 0.000000167 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 92 102 DE= -8.46D-11 DEPred=-9.03D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 3.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00264 0.00299 0.00389 0.00509 0.00775 Eigenvalues --- 0.01010 0.01086 0.01233 0.01580 0.01651 Eigenvalues --- 0.01823 0.01853 0.01938 0.02115 0.02127 Eigenvalues --- 0.02175 0.02193 0.02213 0.02222 0.02233 Eigenvalues --- 0.02236 0.02247 0.02254 0.02263 0.02271 Eigenvalues --- 0.02295 0.02298 0.02334 0.02374 0.02492 Eigenvalues --- 0.02523 0.02551 0.02797 0.03278 0.04445 Eigenvalues --- 0.04718 0.04988 0.05143 0.05460 0.05515 Eigenvalues --- 0.05614 0.06041 0.06647 0.06929 0.07291 Eigenvalues --- 0.07551 0.08447 0.08779 0.09540 0.12636 Eigenvalues --- 0.14968 0.15468 0.15800 0.15923 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16047 0.16072 0.16212 0.17469 0.18112 Eigenvalues --- 0.19118 0.19339 0.21432 0.21961 0.22040 Eigenvalues --- 0.22772 0.23009 0.23327 0.23534 0.23785 Eigenvalues --- 0.24147 0.24609 0.24825 0.24940 0.25018 Eigenvalues --- 0.25128 0.25784 0.26205 0.26650 0.27135 Eigenvalues --- 0.28664 0.29586 0.30129 0.30367 0.32167 Eigenvalues --- 0.33470 0.33797 0.34223 0.34602 0.34688 Eigenvalues --- 0.34782 0.34992 0.35042 0.35473 0.35493 Eigenvalues --- 0.35531 0.35573 0.35599 0.35610 0.35837 Eigenvalues --- 0.35978 0.36034 0.36299 0.36402 0.38580 Eigenvalues --- 0.39691 0.40307 0.40794 0.42607 0.42854 Eigenvalues --- 0.43435 0.43615 0.46048 0.46132 0.46954 Eigenvalues --- 0.47124 0.47364 0.47910 0.48143 0.48426 Eigenvalues --- 0.48639 0.49224 0.50764 0.51595 0.52287 Eigenvalues --- 0.52930 0.53881 0.55513 0.57664 0.60158 Eigenvalues --- 0.65225 0.67537 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.16464282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62638 0.37362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27963 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84749 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91602 0.00000 -0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91643 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92280 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14016 0.00000 0.00000 0.00000 0.00001 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 -0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 -0.00000 0.00000 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2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 -0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 -0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 -0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08107 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11368 0.00000 0.00000 0.00001 0.00001 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 -0.00000 0.00000 -0.00000 -3.11371 D5 1.25198 0.00000 0.00001 0.00002 0.00003 1.25201 D6 -0.85724 0.00000 0.00001 0.00002 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-0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.752387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927250 6.670272 2 9 0 -1.999780 10.813993 2.821649 3 9 0 2.357981 9.390866 -0.063537 4 8 0 1.085910 8.421954 4.459200 5 7 0 1.126923 11.192010 5.092790 6 7 0 2.131404 10.913699 5.954347 7 7 0 2.718914 12.602298 4.577000 8 7 0 -0.490007 7.382039 6.489536 9 7 0 3.765249 4.253767 11.995097 10 6 0 3.058270 11.782567 5.605691 11 6 0 1.499066 12.197938 4.282329 12 6 0 -0.103089 10.428071 5.111496 13 6 0 -0.055683 9.191852 4.174609 14 6 0 -1.349056 8.335759 4.370750 15 6 0 -1.361822 7.112871 3.442861 16 6 0 -1.474884 7.878244 5.800912 17 6 0 -2.192351 7.232021 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983653 4.723234 11.282515 20 6 0 0.122260 6.433585 8.683380 21 6 0 -0.113970 6.374923 10.060928 22 6 0 0.817838 5.813047 10.915498 23 6 0 2.013637 5.304239 10.400057 24 6 0 2.264825 5.365339 9.026993 25 6 0 1.323990 5.926385 8.180235 26 6 0 0.064274 9.651574 2.725019 27 6 0 1.173751 9.302382 1.959470 28 6 0 1.274968 9.743787 0.651899 29 6 0 0.308090 10.531841 0.054440 30 6 0 -0.803975 10.887749 0.806875 31 6 0 -0.902305 10.445332 2.112534 32 1 0 4.010770 11.832250 6.114284 33 1 0 0.857150 12.599581 3.511681 34 1 0 0.928656 7.988717 5.319975 35 1 0 -2.207873 8.968116 4.136646 36 1 0 -2.742477 7.007095 8.933751 37 1 0 -1.027087 6.786624 10.475319 38 1 0 0.628452 5.773511 11.981766 39 1 0 3.192765 4.971437 8.629088 40 1 0 1.513683 5.968960 7.115006 41 1 0 1.952159 8.688730 2.391538 42 1 0 0.426744 10.856158 -0.972139 43 1 0 -1.595482 11.502513 0.395468 44 1 0 -0.928327 11.083142 4.832852 45 1 0 -0.246552 10.104540 6.141778 46 1 0 -0.475977 6.499786 3.616246 47 1 0 -2.249469 6.504254 3.627345 48 1 0 -1.371542 7.421349 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475606 3.882943 5.598869 2.841888 0.000000 6 N 5.959737 5.185597 6.211705 3.088254 1.352301 7 N 7.659736 5.342786 5.654923 4.489527 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368208 9 N 9.343158 12.665870 13.182596 9.019001 10.136164 10 C 7.239540 5.854305 6.192801 4.061817 2.083729 11 C 6.630878 4.036188 5.244420 3.802635 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699382 3.806731 5.596519 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326524 9.535128 4.993434 5.945034 18 C 2.540487 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555008 12.284590 7.989968 9.143588 20 C 3.985441 7.619115 9.500132 4.767172 6.045187 21 C 4.700883 8.698780 10.849481 6.083536 7.030401 22 C 6.073392 9.922642 11.649551 6.968648 7.933014 23 C 6.759393 10.192996 11.238589 6.773080 7.976164 24 C 6.291683 9.294137 9.942398 5.621163 7.121999 25 C 4.977408 7.978133 9.001752 4.486719 6.107205 26 C 5.270907 2.370839 3.620097 2.358620 3.018031 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673412 29 C 7.831942 3.614321 2.348999 4.945557 5.146968 30 C 6.918258 2.344078 3.605030 4.794923 4.710627 31 C 5.604866 1.357647 4.059144 3.681562 3.682013 32 H 8.023410 6.928564 6.845257 4.787925 3.125689 33 H 6.819203 3.438970 5.032945 4.289836 2.133997 34 H 4.132135 4.774888 5.743796 0.976401 3.217454 35 H 2.844803 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238913 10.613587 6.056400 6.873045 37 H 4.424729 8.703131 11.371378 6.582762 7.281401 38 H 6.770795 10.780622 12.695112 7.988275 8.778759 39 H 7.115422 9.737779 9.787234 5.808001 7.447727 40 H 4.918457 7.365573 7.997109 3.640532 5.614195 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114443 43 H 7.352680 2.554187 4.505509 5.761391 5.438082 44 H 4.186804 2.294644 6.135002 3.358376 2.074482 45 H 3.531370 3.821046 6.767485 2.727200 2.041911 46 H 4.197089 4.643893 5.470874 2.616256 5.173629 47 H 3.436914 4.391508 6.571433 3.936282 5.960085 48 H 4.593320 3.476456 4.882471 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430671 6.419196 0.000000 9 N 9.138643 11.216994 7.629187 0.000000 10 C 1.317411 1.358429 5.721546 9.899856 0.000000 11 C 2.201082 1.318472 5.658714 11.301868 2.086848 12 C 2.437046 3.602312 3.365562 10.023474 3.474633 13 C 3.303873 4.414913 2.970345 10.007209 4.296103 14 C 4.611633 5.898668 2.477257 10.047360 5.729754 15 C 5.740774 6.933433 3.180368 10.373142 6.783886 16 C 4.716231 6.434485 1.300155 8.886155 5.985928 17 C 6.047318 8.056287 2.302716 7.749960 7.359884 18 C 5.244118 7.367363 1.381575 6.857869 6.545396 19 C 8.212038 10.349574 6.489084 1.157180 9.059033 20 C 5.617446 7.852260 2.467263 5.384278 6.834027 21 C 6.519678 8.768062 3.729682 4.825832 7.691219 22 C 7.235684 9.480748 4.874560 3.504871 8.297515 23 C 7.158509 9.363070 5.087009 2.591484 8.126865 24 C 6.343757 8.507774 4.253807 3.506637 7.315441 25 C 5.520851 7.713426 2.875409 4.828102 6.628037 26 C 4.036651 4.379923 4.430531 11.347594 4.669413 27 C 4.412764 4.486473 5.193967 11.529014 4.795587 28 C 5.497102 5.065815 6.539953 12.845620 5.645959 29 C 6.187018 5.527424 7.208930 13.926430 6.320142 30 C 5.925672 5.437303 6.684400 13.786364 6.224650 31 C 4.917549 4.882553 5.358349 12.561314 5.447614 32 H 2.097936 2.150607 6.340519 9.595710 1.080922 33 H 3.229944 2.145012 6.156720 12.250633 3.146001 34 H 3.225609 5.004216 1.936113 8.158024 4.360067 35 H 5.091036 6.137949 3.317046 10.938854 6.149104 36 H 6.920485 8.950663 3.344906 7.700854 8.217650 37 H 6.888251 9.090916 4.065642 5.629527 8.084730 38 H 8.062889 10.287514 5.831202 3.485584 9.092145 39 H 6.602364 8.652977 4.894027 3.488954 7.453222 40 H 5.116556 7.203834 2.530371 5.641518 6.201758 41 H 4.204310 4.547546 4.946231 10.732406 4.596313 42 H 7.133400 6.252679 8.281698 14.929380 7.145000 43 H 6.718446 6.108089 7.438954 14.691261 6.991585 44 H 3.263191 3.959251 4.078589 10.952980 4.120610 45 H 2.518837 4.181066 2.755398 9.197143 3.744997 46 H 5.634517 6.954929 3.005721 9.655969 6.660072 47 H 6.637032 7.922930 3.472514 10.548023 7.742515 48 H 6.093253 6.951983 4.187392 11.338409 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481730 17 C 7.235591 4.807748 4.826263 3.916739 4.666109 18 C 6.679408 4.390981 4.277586 3.673322 4.351213 19 C 10.347840 8.952911 8.929078 8.921614 9.276513 20 C 7.381910 5.363306 5.288546 4.937794 5.488804 21 C 8.360717 6.397265 6.525890 6.143976 6.774992 22 C 9.232000 7.472148 7.590715 7.341201 7.891816 23 C 9.231168 7.661792 7.625735 7.539918 7.941502 24 C 8.353600 6.824177 6.600954 6.600313 6.883965 25 C 7.386250 5.631953 5.349001 5.240461 5.573513 26 C 3.311769 2.515201 1.525466 2.537184 2.999010 27 C 3.726359 3.582285 2.535855 3.621213 3.663814 28 C 4.387835 4.717551 3.805883 4.764230 4.654444 29 C 4.697803 5.074806 4.347838 5.118539 5.095033 30 C 4.370283 4.385465 3.844169 4.417122 4.637814 31 C 3.680519 3.103679 2.557369 3.122407 3.617489 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589618 4.877041 5.918831 34 H 4.372598 2.656767 1.930886 2.491874 3.088196 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159121 5.768802 5.885700 4.952570 5.662797 37 H 8.603306 6.548626 6.813787 6.306286 7.047975 38 H 10.065414 8.330708 8.550135 8.270624 8.869497 39 H 8.601467 7.280863 6.943105 7.076740 7.226822 40 H 6.842837 5.148949 4.636364 4.618219 4.802260 41 H 4.011848 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121650 5.430623 6.168658 6.058333 43 H 5.016725 5.061875 4.689567 5.088411 5.348846 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245270 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753803 2.486927 3.718359 1.398057 26 C 3.869732 6.254627 5.764736 10.297672 6.772066 27 C 4.878536 7.245948 6.567122 10.543411 7.385566 28 C 6.128154 8.532916 7.915705 11.880048 8.763039 29 C 6.575904 8.988720 8.556738 12.921619 9.554519 30 C 5.869212 8.216300 7.963635 12.731316 9.095978 31 C 4.530113 6.858608 6.612028 11.486150 7.766587 32 H 6.769399 7.957510 7.055232 8.848937 7.132065 33 H 5.741950 7.651910 7.229657 11.266975 8.081215 34 H 2.453672 4.203964 3.189467 7.101991 3.792255 35 H 2.120113 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671892 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639266 10.054105 9.632432 13.940125 10.624543 43 H 6.509124 8.770630 8.658553 13.618182 9.865807 44 H 3.392232 5.164232 5.014752 9.866619 6.127698 45 H 2.565421 3.951443 3.545408 8.112944 4.480142 46 H 2.769608 4.794692 4.199918 8.596328 5.102756 47 H 2.685559 4.465642 4.390918 9.442417 5.585122 48 H 3.436811 5.699335 5.407596 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076679 9.033579 7.932787 6.724827 27 C 8.709871 9.618345 9.377316 8.163371 7.079395 28 C 10.090006 11.000052 10.736936 9.502253 8.441018 29 C 10.843796 11.852824 11.716164 10.536995 9.395255 30 C 10.318876 11.426598 11.451797 10.367491 9.138369 31 C 8.964746 10.095006 10.179224 9.145862 7.886334 32 H 7.897588 8.335303 8.060479 7.304323 6.809272 33 H 9.087468 10.043660 10.099961 9.205134 8.157505 34 H 5.115470 6.004640 5.847293 4.733861 3.548322 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929030 4.246047 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272977 9.067201 8.694535 7.427783 6.444700 42 H 11.920672 12.919050 12.754171 11.554665 10.434254 43 H 11.041203 12.201032 12.310002 11.272537 10.010950 44 H 7.082604 8.235386 8.546616 7.776909 6.547522 45 H 5.411780 6.506784 6.803256 6.090280 4.907024 46 H 6.456049 7.444773 7.324452 6.170506 4.939500 47 H 6.779976 7.937463 8.092203 7.129669 5.816558 48 H 7.837407 8.941974 8.944481 7.836970 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631287 6.456310 7.219599 7.227893 33 H 3.152497 3.658021 4.063064 4.065652 3.606339 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308863 8.321404 9.603042 10.028557 9.212132 37 H 8.334636 9.148355 10.513983 11.153657 10.504656 38 H 10.052117 10.639394 12.022768 12.845445 12.372771 39 H 8.157768 8.204713 9.491513 10.619041 10.590736 40 H 5.910534 6.148723 7.488527 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032633 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319627 3.649801 4.730401 5.436791 5.220571 47 H 4.009142 4.725437 5.636444 5.960555 5.409208 48 H 2.672753 3.194919 3.929405 4.240288 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990301 4.953293 0.000000 35 H 2.825545 7.126418 4.792962 3.492464 0.000000 36 H 7.857272 8.765721 8.580913 5.244061 5.209954 37 H 9.128959 8.358048 9.264614 5.643361 6.806757 38 H 11.025919 9.087120 10.880712 7.026857 8.932869 39 H 9.444502 7.352831 9.477951 5.018007 8.082226 40 H 7.134398 6.450973 7.574967 2.764743 5.631655 41 H 3.363251 5.289465 4.212900 3.180145 4.519881 42 H 3.383837 8.000962 4.830053 6.932881 6.050255 43 H 2.132238 8.015213 4.114577 6.555060 4.560110 44 H 2.794210 5.157317 2.689426 3.641585 2.568126 45 H 4.096457 4.594619 3.789564 2.556009 3.026350 46 H 4.243848 7.403125 6.244651 2.663194 3.059891 47 H 4.431885 8.588539 6.842330 3.894754 2.516294 48 H 3.073290 7.889846 5.746783 3.763167 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316808 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822779 10.110549 7.366438 5.468140 42 H 11.089901 12.235973 13.916812 11.595878 9.511469 43 H 9.717338 11.142983 13.115245 11.548800 9.243338 44 H 6.059923 7.092761 9.040062 8.291427 6.109541 45 H 4.859930 5.513382 7.323176 6.660658 4.598763 46 H 5.802607 6.887153 8.469307 6.397195 4.059783 47 H 5.352930 6.961947 8.866384 7.548833 5.158646 48 H 6.692606 8.111356 9.929699 8.104578 5.718507 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770810 0.000000 46 H 3.491022 6.391100 6.054253 4.763602 4.407403 47 H 4.894164 6.874332 5.987931 4.915779 4.826605 48 H 3.557143 5.135882 4.550700 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795504843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000050 0.000017 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3507 3337. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3282 3001. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000000050 -0.000000145 2 9 0.000000237 0.000000624 0.000000324 3 9 0.000000095 0.000000677 0.000000211 4 8 -0.000000042 0.000000104 -0.000000050 5 7 0.000000430 -0.000000447 0.000000806 6 7 -0.000000210 0.000000082 0.000000251 7 7 0.000000780 -0.000000074 0.000000688 8 7 0.000000115 0.000000032 0.000000007 9 7 -0.000000458 -0.000001236 -0.000000551 10 6 0.000000122 -0.000000342 0.000000440 11 6 0.000000192 0.000000090 0.000000670 12 6 0.000000352 0.000000374 0.000000355 13 6 0.000000227 0.000000012 0.000000187 14 6 -0.000000062 0.000000293 -0.000000145 15 6 -0.000000068 0.000000440 -0.000000264 16 6 -0.000000119 0.000000209 -0.000000138 17 6 -0.000000149 -0.000000316 -0.000000380 18 6 -0.000000259 -0.000000214 -0.000000263 19 6 -0.000000417 -0.000001156 -0.000000562 20 6 -0.000000262 -0.000000476 -0.000000283 21 6 -0.000000313 -0.000000691 -0.000000337 22 6 -0.000000331 -0.000000896 -0.000000393 23 6 -0.000000311 -0.000000895 -0.000000539 24 6 -0.000000252 -0.000000714 -0.000000374 25 6 -0.000000229 -0.000000498 -0.000000409 26 6 0.000000091 0.000000457 0.000000167 27 6 0.000000160 0.000000441 0.000000113 28 6 0.000000341 0.000000656 0.000000087 29 6 0.000000173 0.000000833 0.000000379 30 6 0.000000294 0.000000852 0.000000384 31 6 0.000000180 0.000000726 0.000000153 32 1 0.000000249 -0.000000418 0.000000558 33 1 0.000000249 0.000000325 0.000000492 34 1 -0.000000082 0.000000033 -0.000000100 35 1 0.000000062 0.000000427 0.000000030 36 1 -0.000000189 -0.000000325 -0.000000359 37 1 -0.000000225 -0.000000718 -0.000000318 38 1 -0.000000348 -0.000001051 -0.000000406 39 1 -0.000000352 -0.000000675 -0.000000483 40 1 -0.000000247 -0.000000339 -0.000000374 41 1 0.000000067 0.000000289 0.000000065 42 1 0.000000329 0.000000990 0.000000351 43 1 0.000000388 0.000000956 0.000000447 44 1 0.000000162 0.000000189 0.000000386 45 1 0.000000106 -0.000000052 0.000000209 46 1 -0.000000106 0.000000340 -0.000000326 47 1 -0.000000139 0.000000491 -0.000000360 48 1 -0.000000051 0.000000640 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 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 0.000000699 RMS 0.000000129 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 91 101 103 DE= -2.96D-11 DEPred=-6.75D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 Eigenvalues --- 0.00102 0.00296 0.00381 0.00533 0.00783 Eigenvalues --- 0.00964 0.01147 0.01295 0.01651 0.01699 Eigenvalues --- 0.01834 0.01938 0.01957 0.02126 0.02145 Eigenvalues --- 0.02179 0.02192 0.02207 0.02224 0.02233 Eigenvalues --- 0.02243 0.02246 0.02255 0.02263 0.02272 Eigenvalues --- 0.02297 0.02300 0.02336 0.02380 0.02505 Eigenvalues --- 0.02543 0.02572 0.02981 0.03212 0.04435 Eigenvalues --- 0.04705 0.04915 0.05126 0.05409 0.05557 Eigenvalues --- 0.05605 0.06070 0.06619 0.06943 0.07049 Eigenvalues --- 0.08374 0.08704 0.08797 0.09525 0.12567 Eigenvalues --- 0.14621 0.15660 0.15848 0.15940 0.15985 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16014 Eigenvalues --- 0.16039 0.16088 0.16315 0.17745 0.18108 Eigenvalues --- 0.19328 0.19399 0.21296 0.21995 0.22182 Eigenvalues --- 0.22996 0.23045 0.23333 0.23708 0.24054 Eigenvalues --- 0.24439 0.24680 0.24835 0.24953 0.25010 Eigenvalues --- 0.25212 0.25719 0.26096 0.26476 0.27423 Eigenvalues --- 0.28908 0.29509 0.30270 0.30605 0.32376 Eigenvalues --- 0.33540 0.33708 0.34441 0.34612 0.34680 Eigenvalues --- 0.34758 0.35033 0.35057 0.35481 0.35528 Eigenvalues --- 0.35536 0.35579 0.35608 0.35620 0.35794 Eigenvalues --- 0.35964 0.36091 0.36341 0.36900 0.38443 Eigenvalues --- 0.39665 0.40436 0.40899 0.42614 0.42874 Eigenvalues --- 0.43481 0.43956 0.46059 0.46114 0.46638 Eigenvalues --- 0.47092 0.47344 0.47737 0.48053 0.48362 Eigenvalues --- 0.48524 0.49439 0.50891 0.51630 0.52862 Eigenvalues --- 0.53543 0.53911 0.55232 0.57796 0.60313 Eigenvalues --- 0.65624 0.67524 1.29941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.19702519D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57391 0.42609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 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3.07801 D61 -1.11046 0.00000 -0.00000 0.00000 -0.00000 -1.11046 D62 0.98110 0.00000 -0.00000 0.00000 -0.00000 0.98109 D63 2.38360 0.00000 0.00002 0.00000 0.00003 2.38362 D64 -0.78870 0.00000 0.00002 0.00001 0.00002 -0.78868 D65 -1.74733 0.00000 0.00002 0.00000 0.00003 -1.74731 D66 1.36355 0.00000 0.00002 0.00001 0.00002 1.36358 D67 0.32285 0.00000 0.00002 0.00000 0.00003 0.32287 D68 -2.84945 0.00000 0.00002 0.00000 0.00002 -2.84943 D69 -0.01237 -0.00000 -0.00000 -0.00000 -0.00000 -0.01238 D70 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D71 3.10626 -0.00000 -0.00000 0.00000 0.00000 3.10626 D72 -0.02157 -0.00000 -0.00000 -0.00000 -0.00000 -0.02157 D73 2.84610 0.00000 -0.00001 0.00001 -0.00000 2.84609 D74 -0.29785 0.00000 -0.00001 0.00001 -0.00000 -0.29785 D75 -0.30995 0.00000 -0.00001 0.00001 -0.00000 -0.30995 D76 2.82929 0.00000 -0.00001 0.00001 -0.00000 2.82929 D77 3.12836 0.00000 -0.00000 0.00000 0.00000 3.12836 D78 -0.03136 0.00000 -0.00000 0.00000 0.00000 -0.03136 D79 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-0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.439335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976158 7.927207 6.670255 2 9 0 -1.999776 10.814009 2.821660 3 9 0 2.357966 9.390864 -0.063545 4 8 0 1.085903 8.421943 4.459191 5 7 0 1.126934 11.191991 5.092800 6 7 0 2.131408 10.913669 5.954362 7 7 0 2.718946 12.602256 4.577010 8 7 0 -0.490010 7.382043 6.489533 9 7 0 3.765268 4.253830 11.995112 10 6 0 3.058286 11.782523 5.605706 11 6 0 1.499093 12.197910 4.282337 12 6 0 -0.103085 10.428063 5.111500 13 6 0 -0.055687 9.191848 4.174606 14 6 0 -1.349063 8.335760 4.370746 15 6 0 -1.361841 7.112880 3.442849 16 6 0 -1.474891 7.878235 5.800906 17 6 0 -2.192362 7.231983 8.032899 18 6 0 -0.872899 7.015614 7.765416 19 6 0 2.983667 4.723283 11.282526 20 6 0 0.122258 6.433588 8.683376 21 6 0 -0.113979 6.374918 10.060923 22 6 0 0.817835 5.813057 10.915498 23 6 0 2.013646 5.304272 10.400063 24 6 0 2.264841 5.365379 9.027000 25 6 0 1.324001 5.926410 8.180237 26 6 0 0.064270 9.651576 2.725018 27 6 0 1.173741 9.302379 1.959465 28 6 0 1.274957 9.743790 0.651896 29 6 0 0.308085 10.531855 0.054443 30 6 0 -0.803975 10.887767 0.806883 31 6 0 -0.902306 10.445345 2.112540 32 1 0 4.010786 11.832195 6.114302 33 1 0 0.857185 12.599561 3.511685 34 1 0 0.928651 7.988709 5.319969 35 1 0 -2.207878 8.968125 4.136650 36 1 0 -2.742491 7.007042 8.933729 37 1 0 -1.027105 6.786602 10.475309 38 1 0 0.628443 5.773516 11.981764 39 1 0 3.192791 4.971494 8.629100 40 1 0 1.513700 5.968991 7.115010 41 1 0 1.952146 8.688720 2.391527 42 1 0 0.426738 10.856177 -0.972134 43 1 0 -1.595479 11.502540 0.395482 44 1 0 -0.928317 11.083143 4.832857 45 1 0 -0.246552 10.104528 6.141780 46 1 0 -0.475996 6.499790 3.616224 47 1 0 -2.249489 6.504264 3.627333 48 1 0 -1.371566 7.421365 2.396164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909036 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651226 4.233782 4.797093 0.000000 5 N 5.475631 3.882946 5.598874 2.841884 0.000000 6 N 5.959755 5.185599 6.211720 3.088254 1.352301 7 N 7.659762 5.342792 5.654918 4.489512 2.188467 8 N 2.551626 5.245101 7.422207 2.772577 4.368189 9 N 9.343159 12.665856 13.182595 9.018994 10.136113 10 C 7.239561 5.854309 6.192810 4.061809 2.083728 11 C 6.630907 4.036193 5.244413 3.802621 1.344331 12 C 4.115646 2.998293 5.823543 2.421511 1.448062 13 C 4.044345 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994130 5.875224 2.438096 3.848373 15 C 3.699365 3.806730 5.596515 2.956019 5.055243 16 C 1.735503 4.215469 7.167330 2.941680 4.272222 17 C 1.718857 6.326532 9.535128 4.993437 5.945046 18 C 2.540488 6.335486 8.796188 4.092162 5.346431 19 C 8.188875 11.554995 12.284589 7.989961 9.143541 20 C 3.985441 7.619110 9.500132 4.767170 6.045164 21 C 4.700883 8.698775 10.849484 6.083537 7.030384 22 C 6.073392 9.922634 11.649553 6.968647 7.932986 23 C 6.759393 10.192986 11.238589 6.773074 7.976122 24 C 6.291684 9.294126 9.942395 5.621153 7.121950 25 C 4.977409 7.978125 9.001749 4.486709 6.107163 26 C 5.270914 2.370839 3.620097 2.358620 3.018033 27 C 6.426842 3.619339 2.345802 2.651700 3.659318 28 C 7.588979 4.071501 1.345110 4.034664 4.673417 29 C 7.831948 3.614321 2.348999 4.945557 5.146973 30 C 6.918267 2.344078 3.605030 4.794922 4.710631 31 C 5.604877 1.357647 4.059144 3.681562 3.682017 32 H 8.023428 6.928568 6.845269 4.787917 3.125689 33 H 6.819235 3.438977 5.032926 4.289821 2.133997 34 H 4.132140 4.774888 5.743797 0.976401 3.217442 35 H 2.844805 2.275916 6.218302 3.354302 4.120773 36 H 2.454510 7.238924 10.613587 6.056405 6.873062 37 H 4.424729 8.703129 11.371383 6.582767 7.281397 38 H 6.770795 10.780614 12.695115 7.988276 8.778735 39 H 7.115423 9.737766 9.787228 5.807987 7.447668 40 H 4.918459 7.365566 7.997103 3.640516 5.614147 41 H 6.570814 4.507722 2.585551 2.257605 3.774151 42 H 8.863672 4.503623 2.588884 5.988263 6.114448 43 H 7.352690 2.554187 4.505509 5.761391 5.438085 44 H 4.186838 2.294640 6.135000 3.358376 2.074482 45 H 3.531396 3.821041 6.767488 2.727203 2.041910 46 H 4.197074 4.643891 5.470864 2.616256 5.173626 47 H 3.436886 4.391511 6.571429 3.936282 5.960084 48 H 4.593304 3.476453 4.882469 3.361010 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430646 6.419172 0.000000 9 N 9.138578 11.216917 7.629187 0.000000 10 C 1.317411 1.358429 5.721519 9.899775 0.000000 11 C 2.201082 1.318472 5.658694 11.301807 2.086848 12 C 2.437045 3.602312 3.365550 10.023444 3.474633 13 C 3.303873 4.414907 2.970339 10.007198 4.296100 14 C 4.611630 5.898663 2.477258 10.047362 5.729750 15 C 5.740774 6.933426 3.180381 10.373167 6.783882 16 C 4.716227 6.434482 1.300155 8.886155 5.985922 17 C 6.047323 8.056299 2.302716 7.749960 7.359891 18 C 5.244102 7.367350 1.381575 6.857869 6.545379 19 C 8.211976 10.349503 6.489084 1.157180 9.058958 20 C 5.617413 7.852228 2.467263 5.384278 6.833990 21 C 6.519652 8.768038 3.729682 4.825832 7.691191 22 C 7.235647 9.480710 4.874560 3.504871 8.297471 23 C 7.158454 9.363010 5.087010 2.591484 8.126799 24 C 6.343693 8.507703 4.253808 3.506638 7.315364 25 C 5.520795 7.713367 2.875410 4.828102 6.627973 26 C 4.036657 4.379920 4.430528 11.347585 4.669415 27 C 4.412774 4.486467 5.193965 11.529010 4.795592 28 C 5.497114 5.065812 6.539951 12.845616 5.645966 29 C 6.187029 5.527425 7.208928 13.926423 6.320150 30 C 5.925679 5.437307 6.684398 13.786354 6.224657 31 C 4.917554 4.882555 5.358346 12.561303 5.447619 32 H 2.097935 2.150607 6.340490 9.595614 1.080922 33 H 3.229944 2.145012 6.156704 12.250579 3.146001 34 H 3.225596 5.004194 1.936110 8.158017 4.360048 35 H 5.091033 6.137949 3.317044 10.938851 6.149102 36 H 6.920496 8.950682 3.344905 7.700854 8.217663 37 H 6.888241 9.090911 4.065641 5.629527 8.084720 38 H 8.062857 10.287482 5.831201 3.485584 9.092108 39 H 6.602287 8.652888 4.894028 3.488955 7.453128 40 H 5.116494 7.203767 2.530373 5.641518 6.201686 41 H 4.204322 4.547536 4.946229 10.732404 4.596315 42 H 7.133411 6.252681 8.281697 14.929375 7.145009 43 H 6.718452 6.108095 7.438953 14.691249 6.991592 44 H 3.263190 3.959254 4.078581 10.952951 4.120611 45 H 2.518835 4.181067 2.755382 9.197112 3.744997 46 H 5.634516 6.954916 3.005740 9.656004 6.660065 47 H 6.637030 7.922924 3.472527 10.548055 7.742510 48 H 6.093257 6.951979 4.187404 11.338436 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799585 2.545370 1.563387 0.000000 15 C 5.894677 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976366 2.526770 1.506824 2.481730 17 C 7.235606 4.807762 4.826269 3.916739 4.666102 18 C 6.679399 4.390978 4.277586 3.673323 4.351219 19 C 10.347785 8.952883 8.929068 8.921616 9.276537 20 C 7.381885 5.363293 5.288541 4.937796 5.488817 21 C 8.360699 6.397257 6.525888 6.143977 6.775002 22 C 9.231970 7.472132 7.590710 7.341202 7.891831 23 C 9.231120 7.661768 7.625726 7.539920 7.941524 24 C 8.353543 6.824148 6.600942 6.600316 6.883990 25 C 7.386203 5.631927 5.348991 5.240464 5.573536 26 C 3.311764 2.515201 1.525466 2.537184 2.999008 27 C 3.726351 3.582286 2.535855 3.621211 3.663811 28 C 4.387829 4.717552 3.805883 4.764229 4.654440 29 C 4.697800 5.074806 4.347838 5.118539 5.095030 30 C 4.370284 4.385464 3.844169 4.417123 4.637812 31 C 3.680520 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222074 6.632724 7.633723 33 H 1.080404 2.863028 3.589611 4.877039 5.918825 34 H 4.372580 2.656762 1.930885 2.491877 3.088205 35 H 4.918778 2.740785 2.164121 1.091901 2.153851 36 H 8.159142 5.768820 5.885707 4.952570 5.662788 37 H 8.603304 6.548626 6.813789 6.306286 7.047979 38 H 10.065389 8.330695 8.550131 8.270625 8.869510 39 H 8.601398 7.280828 6.943090 7.076744 7.226853 40 H 6.842783 5.148920 4.636351 4.618224 4.802289 41 H 4.011837 3.827211 2.732015 3.865213 3.817206 42 H 5.528080 6.121650 5.430623 6.168658 6.058330 43 H 5.016728 5.061874 4.689567 5.088412 5.348846 44 H 2.727288 1.089852 2.184439 2.817567 4.228836 45 H 3.299553 1.089373 2.176967 2.735074 4.180677 46 H 6.067393 4.219744 2.781299 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245271 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771967 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159884 3.753803 2.486928 3.718360 1.398057 26 C 3.869733 6.254631 5.764736 10.297664 6.772063 27 C 4.878535 7.245950 6.567122 10.543406 7.385564 28 C 6.128153 8.532918 7.915705 11.880045 8.763038 29 C 6.575905 8.988723 8.556738 12.921613 9.554518 30 C 5.869214 8.216305 7.963635 12.731307 9.095975 31 C 4.530116 6.858614 6.612029 11.486140 7.766583 32 H 6.769392 7.957513 7.055211 8.848849 7.132023 33 H 5.741953 7.651928 7.229652 11.266926 8.081196 34 H 2.453674 4.203968 3.189468 7.101984 3.792252 35 H 2.120113 4.265581 4.331559 9.799712 5.703169 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183452 5.870702 4.631869 2.673202 3.401299 40 H 3.782030 4.021513 2.685945 4.591381 2.147495 41 H 4.901564 7.150112 6.297526 9.789718 6.929753 42 H 7.639267 10.054108 9.632432 13.940121 10.624542 43 H 6.509127 8.770636 8.658554 13.618172 9.865804 44 H 3.392240 5.164253 5.014754 9.866593 6.127688 45 H 2.565422 3.951459 3.545405 8.112915 4.480127 46 H 2.769609 4.794688 4.199928 8.596361 5.102776 47 H 2.685557 4.465629 4.390923 9.442446 5.585136 48 H 3.436811 5.699329 5.407602 10.257442 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076675 9.033572 7.932778 6.724820 27 C 8.709872 9.618345 9.377313 8.163365 7.079389 28 C 10.090006 11.000052 10.736933 9.502248 8.441014 29 C 10.843795 11.852822 11.716160 10.536989 9.395251 30 C 10.318873 11.426593 11.451790 10.367484 9.138364 31 C 8.964744 10.095001 10.179216 9.145853 7.886328 32 H 7.897555 8.335252 8.060403 7.304235 6.809200 33 H 9.087456 10.043635 10.099920 9.205084 8.157465 34 H 5.115471 6.004638 5.847287 4.733851 3.548312 35 H 6.797510 8.066112 8.394964 7.543243 6.170640 36 H 2.929031 4.246048 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272979 9.067203 8.694533 7.427777 6.444695 42 H 11.920671 12.919048 12.754168 11.554660 10.434251 43 H 11.041200 12.201026 12.309994 11.272530 10.010944 44 H 7.082598 8.235372 8.546594 7.776884 6.547502 45 H 5.411770 6.506768 6.803230 6.090249 4.906997 46 H 6.456066 7.444796 7.324483 6.170541 4.939531 47 H 6.779986 7.937479 8.092229 7.129701 5.816586 48 H 7.837417 8.941989 8.944503 7.836997 6.554119 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631293 6.456321 7.219610 7.227902 33 H 3.152487 3.658005 4.063047 4.065641 3.606334 34 H 3.200945 3.616460 4.999114 5.880345 5.636885 35 H 2.760881 4.035741 4.987515 5.043781 4.091860 36 H 7.308868 8.321407 9.603043 10.028561 9.212138 37 H 8.334638 9.148359 10.513986 11.153659 10.504656 38 H 10.052114 10.639394 12.022769 12.845443 12.372767 39 H 8.157756 8.204703 9.491505 10.619034 10.590727 40 H 5.910525 6.148714 7.488521 8.492634 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980722 4.912100 4.966472 4.032629 45 H 3.460641 4.489146 5.708235 6.127470 5.420821 46 H 3.319622 3.649793 4.730393 5.436783 5.220566 47 H 4.009142 4.725435 5.636442 5.960555 5.409209 48 H 2.672753 3.194919 3.929404 4.240287 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990281 4.953276 0.000000 35 H 2.825548 7.126415 4.792966 3.492465 0.000000 36 H 7.857279 8.765730 8.580938 5.244065 5.209955 37 H 9.128959 8.358035 9.264616 5.643366 6.806752 38 H 11.025914 9.087076 10.880692 7.026857 8.932864 39 H 9.444491 7.352723 9.477889 5.017994 8.082226 40 H 7.134391 6.450893 7.574920 2.764727 5.631658 41 H 3.363252 5.289470 4.212881 3.180146 4.519881 42 H 3.383837 8.000975 4.830043 6.932882 6.050258 43 H 2.132238 8.015222 4.114577 6.555060 4.560113 44 H 2.794207 5.157317 2.689431 3.641583 2.568128 45 H 4.096455 4.594618 3.789567 2.556006 3.026344 46 H 4.243843 7.403118 6.244638 2.663205 3.059891 47 H 4.431886 8.588533 6.842327 3.894761 2.516296 48 H 3.073288 7.889847 5.746775 3.763178 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709066 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291363 4.950474 2.471197 0.000000 41 H 8.226060 8.822785 10.110552 7.366429 5.468130 42 H 11.089905 12.235974 13.916811 11.595872 9.511465 43 H 9.717346 11.142982 13.115239 11.548790 9.243333 44 H 6.059949 7.092763 9.040051 8.291395 6.109518 45 H 4.859950 5.513382 7.323163 6.660622 4.598732 46 H 5.802600 6.887164 8.469329 6.397235 4.059820 47 H 5.352913 6.961947 8.866397 7.548871 5.158681 48 H 6.692597 8.111360 9.929712 8.104610 5.718535 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965368 4.506806 0.000000 45 H 4.572000 7.185128 6.065804 1.770810 0.000000 46 H 3.491013 6.391093 6.054249 4.763603 4.407405 47 H 4.894160 6.874331 5.987934 4.915782 4.826603 48 H 3.557144 5.135880 4.550698 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724363 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802490510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000028 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000039 0.000000230 -0.000000199 2 9 0.000000160 0.000000595 0.000000299 3 9 0.000000090 0.000000750 0.000000252 4 8 -0.000000166 0.000000223 -0.000000077 5 7 0.000000237 -0.000000194 0.000000255 6 7 0.000000208 -0.000000272 0.000000447 7 7 0.000000005 -0.000000070 0.000000836 8 7 -0.000000104 -0.000000356 -0.000000232 9 7 -0.000000401 -0.000001425 -0.000000543 10 6 0.000000423 -0.000000176 0.000000500 11 6 0.000000568 0.000000413 0.000000491 12 6 0.000000097 0.000000106 0.000000348 13 6 0.000000252 0.000000096 0.000000075 14 6 -0.000000138 0.000000149 -0.000000042 15 6 0.000000012 0.000000455 -0.000000278 16 6 -0.000000207 0.000000275 -0.000000158 17 6 -0.000000141 -0.000000075 -0.000000159 18 6 -0.000000106 -0.000000258 -0.000000369 19 6 -0.000000628 -0.000000922 -0.000000707 20 6 -0.000000188 -0.000000494 -0.000000303 21 6 -0.000000212 -0.000000583 -0.000000304 22 6 -0.000000226 -0.000000948 -0.000000414 23 6 -0.000000313 -0.000000969 -0.000000429 24 6 -0.000000308 -0.000000775 -0.000000323 25 6 -0.000000314 -0.000000552 -0.000000405 26 6 0.000000143 0.000000469 0.000000137 27 6 0.000000015 0.000000581 0.000000200 28 6 0.000000404 0.000000616 0.000000101 29 6 0.000000196 0.000000822 0.000000361 30 6 0.000000206 0.000000803 0.000000347 31 6 0.000000376 0.000000542 0.000000291 32 1 0.000000219 -0.000000407 0.000000597 33 1 0.000000366 0.000000166 0.000000710 34 1 -0.000000035 -0.000000037 -0.000000017 35 1 0.000000088 0.000000345 0.000000023 36 1 -0.000000189 -0.000000269 -0.000000252 37 1 -0.000000246 -0.000000617 -0.000000318 38 1 -0.000000335 -0.000001027 -0.000000448 39 1 -0.000000394 -0.000000753 -0.000000497 40 1 -0.000000265 -0.000000343 -0.000000380 41 1 0.000000105 0.000000360 0.000000075 42 1 0.000000326 0.000000984 0.000000336 43 1 0.000000330 0.000000916 0.000000401 44 1 0.000000242 0.000000169 0.000000385 45 1 0.000000127 -0.000000009 0.000000260 46 1 -0.000000156 0.000000346 -0.000000334 47 1 -0.000000129 0.000000503 -0.000000373 48 1 -0.000000032 0.000000618 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001425 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000129 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 104 DE= 3.73D-11 DEPred=-3.44D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 Eigenvalues --- 0.00227 0.00266 0.00346 0.00442 0.00655 Eigenvalues --- 0.00803 0.01038 0.01177 0.01610 0.01654 Eigenvalues --- 0.01826 0.01940 0.01969 0.02107 0.02126 Eigenvalues --- 0.02174 0.02192 0.02205 0.02224 0.02233 Eigenvalues --- 0.02236 0.02242 0.02255 0.02263 0.02272 Eigenvalues --- 0.02291 0.02300 0.02334 0.02371 0.02499 Eigenvalues --- 0.02529 0.02580 0.02802 0.03265 0.04421 Eigenvalues --- 0.04634 0.04783 0.05043 0.05259 0.05529 Eigenvalues --- 0.05610 0.05953 0.06170 0.06667 0.07006 Eigenvalues --- 0.07690 0.08435 0.08744 0.09473 0.12490 Eigenvalues --- 0.14290 0.15508 0.15848 0.15925 0.15980 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16034 0.16063 0.16278 0.17465 0.18000 Eigenvalues --- 0.19092 0.19411 0.21186 0.21995 0.22087 Eigenvalues --- 0.22911 0.23008 0.23381 0.23653 0.23891 Eigenvalues --- 0.24196 0.24580 0.24812 0.24956 0.25011 Eigenvalues --- 0.25085 0.25657 0.26090 0.26521 0.27249 Eigenvalues --- 0.28739 0.29274 0.30252 0.30362 0.31341 Eigenvalues --- 0.33120 0.33704 0.34438 0.34621 0.34667 Eigenvalues --- 0.34781 0.35001 0.35128 0.35447 0.35521 Eigenvalues --- 0.35531 0.35576 0.35603 0.35609 0.35764 Eigenvalues --- 0.35947 0.36040 0.36338 0.36638 0.37764 Eigenvalues --- 0.39454 0.40527 0.41064 0.42564 0.42750 Eigenvalues --- 0.43458 0.43735 0.44630 0.46107 0.46501 Eigenvalues --- 0.47081 0.47270 0.47524 0.47951 0.48379 Eigenvalues --- 0.48463 0.48875 0.50739 0.51544 0.52080 Eigenvalues --- 0.52868 0.53829 0.55030 0.58252 0.60112 Eigenvalues --- 0.65861 0.67627 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.59061745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50118 0.49882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 -0.00000 0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 -0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 -0.00000 -0.00000 0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00000 0.00001 1.25200 D6 -0.85722 0.00000 0.00000 0.00000 0.00001 -0.85722 D7 -2.95498 -0.00000 0.00000 0.00000 0.00000 -2.95498 D8 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 0.00000 0.00000 0.00001 3.11611 D10 -0.00239 -0.00000 -0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 -0.00000 0.00000 -0.00000 -3.13595 D12 -3.11393 -0.00000 -0.00000 -0.00000 -0.00001 -3.11393 D13 0.03570 -0.00000 -0.00000 -0.00001 -0.00001 0.03569 D14 -1.56989 -0.00000 0.00000 -0.00001 -0.00000 -1.56989 D15 2.57074 -0.00000 0.00000 -0.00001 -0.00000 2.57074 D16 0.53017 0.00000 0.00000 -0.00001 -0.00000 0.53017 D17 1.53866 0.00000 0.00001 0.00000 0.00001 1.53867 D18 -0.60390 0.00000 0.00001 -0.00000 0.00001 -0.60389 D19 -2.64446 0.00000 0.00001 -0.00000 0.00001 -2.64446 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13561 0.00000 -0.00000 0.00000 0.00000 -3.13561 D24 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 0.00000 -0.00691 D27 -3.12027 -0.00000 -0.00000 0.00000 0.00000 -3.12027 D28 0.01262 -0.00000 -0.00000 0.00000 -0.00000 0.01262 D29 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D30 0.91502 0.00000 0.00000 -0.00000 0.00000 0.91502 D31 3.03145 0.00000 0.00000 -0.00000 0.00000 3.03145 D32 -1.13342 0.00000 0.00000 -0.00000 0.00000 -1.13342 D33 3.04278 0.00000 0.00000 -0.00000 0.00000 3.04278 D34 -1.12397 0.00000 0.00000 -0.00000 0.00000 -1.12397 D35 0.99434 0.00000 0.00000 0.00000 0.00000 0.99434 D36 -1.14985 -0.00000 0.00000 0.00000 0.00000 -1.14985 D37 0.96658 0.00000 0.00000 0.00000 0.00000 0.96658 D38 3.08489 -0.00000 0.00000 0.00000 0.00000 3.08490 D39 -1.04974 -0.00000 0.00000 -0.00000 0.00000 -1.04974 D40 1.08010 0.00000 0.00000 -0.00000 0.00000 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00000 0.00000 -3.13786 D42 3.12194 -0.00000 0.00000 0.00000 0.00000 3.12194 D43 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03141 D44 1.03381 -0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 -0.00000 0.00000 -0.00000 0.00000 1.01216 D46 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D47 -1.07597 -0.00000 0.00000 -0.00000 0.00000 -1.07596 D48 -0.01254 -0.00000 -0.00000 0.00000 -0.00000 -0.01254 D49 -3.13730 -0.00000 -0.00000 0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06557 D51 -1.05919 0.00000 -0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 -0.00000 -0.00000 -0.00000 -0.00000 -2.10836 D53 1.05007 -0.00000 -0.00000 0.00000 -0.00000 1.05007 D54 1.00148 0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 0.00000 0.00000 0.00000 0.00000 3.09619 D56 -1.09543 0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 0.00000 0.00000 -1.14260 D58 0.95211 0.00000 0.00000 0.00000 0.00000 0.95211 D59 3.04367 0.00000 0.00000 0.00000 0.00000 3.04367 D60 3.07801 -0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 -0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98109 -0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38362 -0.00000 -0.00001 -0.00000 -0.00001 2.38361 D64 -0.78868 -0.00000 -0.00001 -0.00000 -0.00001 -0.78869 D65 -1.74731 -0.00000 -0.00001 -0.00000 -0.00001 -1.74732 D66 1.36358 -0.00000 -0.00001 -0.00000 -0.00001 1.36356 D67 0.32287 -0.00000 -0.00001 -0.00000 -0.00001 0.32286 D68 -2.84943 -0.00000 -0.00001 -0.00000 -0.00001 -2.84944 D69 -0.01238 0.00000 0.00000 -0.00000 0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D71 3.10626 -0.00000 -0.00000 -0.00000 -0.00000 3.10626 D72 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02156 D73 2.84609 -0.00000 0.00000 -0.00000 0.00000 2.84609 D74 -0.29785 -0.00000 0.00000 -0.00000 -0.00000 -0.29785 D75 -0.30995 -0.00000 0.00000 -0.00000 -0.00000 -0.30995 D76 2.82929 -0.00000 0.00000 -0.00000 -0.00000 2.82929 D77 3.12836 -0.00000 -0.00000 -0.00000 -0.00000 3.12836 D78 -0.03136 -0.00000 -0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D81 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 -0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D90 0.00108 0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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 0.000016 0.000004 NO Predicted change in Energy=-3.917361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927232 6.670266 2 9 0 -1.999780 10.814000 2.821650 3 9 0 2.357977 9.390864 -0.063538 4 8 0 1.085906 8.421952 4.459196 5 7 0 1.126927 11.192002 5.092793 6 7 0 2.131400 10.913691 5.954358 7 7 0 2.718928 12.602280 4.577006 8 7 0 -0.490007 7.382043 6.489535 9 7 0 3.765257 4.253789 11.995101 10 6 0 3.058273 11.782551 5.605703 11 6 0 1.499079 12.197925 4.282331 12 6 0 -0.103089 10.428070 5.111497 13 6 0 -0.055686 9.191851 4.174607 14 6 0 -1.349060 8.335760 4.370749 15 6 0 -1.361831 7.112875 3.442857 16 6 0 -1.474886 7.878242 5.800911 17 6 0 -2.192355 7.232005 8.032909 18 6 0 -0.872894 7.015622 7.765421 19 6 0 2.983659 4.723252 11.282518 20 6 0 0.122261 6.433587 8.683378 21 6 0 -0.113971 6.374923 10.060926 22 6 0 0.817839 5.813052 10.915497 23 6 0 2.013642 5.304251 10.400058 24 6 0 2.264832 5.365352 9.026994 25 6 0 1.323994 5.926394 8.180235 26 6 0 0.064271 9.651575 2.725018 27 6 0 1.173746 9.302381 1.959469 28 6 0 1.274964 9.743787 0.651898 29 6 0 0.308089 10.531845 0.054441 30 6 0 -0.803974 10.887755 0.806877 31 6 0 -0.902306 10.445338 2.112534 32 1 0 4.010771 11.832231 6.114301 33 1 0 0.857169 12.599568 3.511677 34 1 0 0.928653 7.988716 5.319973 35 1 0 -2.207876 8.968120 4.136648 36 1 0 -2.742482 7.007072 8.933742 37 1 0 -1.027091 6.786619 10.475315 38 1 0 0.628451 5.773514 11.981765 39 1 0 3.192775 4.971456 8.629091 40 1 0 1.513689 5.968971 7.115006 41 1 0 1.952153 8.688726 2.391535 42 1 0 0.426743 10.856163 -0.972138 43 1 0 -1.595479 11.502523 0.395470 44 1 0 -0.928324 11.083145 4.832853 45 1 0 -0.246553 10.104537 6.141778 46 1 0 -0.475986 6.499788 3.616238 47 1 0 -2.249479 6.504259 3.627342 48 1 0 -1.371553 7.421356 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909030 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651222 4.233782 4.797091 0.000000 5 N 5.475616 3.882946 5.598869 2.841884 0.000000 6 N 5.959742 5.185600 6.211716 3.088257 1.352301 7 N 7.659747 5.342792 5.654922 4.489520 2.188467 8 N 2.551626 5.245105 7.422206 2.772578 4.368198 9 N 9.343158 12.665868 13.182593 9.019000 10.136145 10 C 7.239546 5.854309 6.192809 4.061815 2.083728 11 C 6.630891 4.036192 5.244414 3.802626 1.344332 12 C 4.115632 2.998295 5.823541 2.421511 1.448062 13 C 4.044339 2.870777 4.881316 1.406047 2.498448 14 C 2.846417 2.994131 5.875225 2.438096 3.848374 15 C 3.699373 3.806732 5.596518 2.956018 5.055243 16 C 1.735502 4.215470 7.167330 2.941679 4.272220 17 C 1.718857 6.326531 9.535127 4.993434 5.945039 18 C 2.540487 6.335488 8.796186 4.092161 5.346435 19 C 8.188875 11.555006 12.284587 7.989967 9.143570 20 C 3.985441 7.619116 9.500129 4.767171 6.045177 21 C 4.700883 8.698781 10.849479 6.083536 7.030392 22 C 6.073392 9.922642 11.649549 6.968647 7.933002 23 C 6.759393 10.192995 11.238586 6.773078 7.976148 24 C 6.291683 9.294136 9.942394 5.621160 7.121981 25 C 4.977408 7.978133 9.001748 4.486716 6.107189 26 C 5.270910 2.370839 3.620097 2.358619 3.018031 27 C 6.426840 3.619339 2.345802 2.651699 3.659315 28 C 7.588978 4.071502 1.345110 4.034663 4.673413 29 C 7.831946 3.614321 2.348999 4.945556 5.146970 30 C 6.918264 2.344078 3.605030 4.794922 4.710629 31 C 5.604873 1.357647 4.059144 3.681562 3.682015 32 H 8.023414 6.928569 6.845269 4.787924 3.125688 33 H 6.819218 3.438974 5.032928 4.289824 2.133997 34 H 4.132136 4.774889 5.743795 0.976401 3.217447 35 H 2.844804 2.275917 6.218303 3.354302 4.120774 36 H 2.454510 7.238921 10.613585 6.056401 6.873053 37 H 4.424729 8.703132 11.371377 6.582762 7.281396 38 H 6.770795 10.780622 12.695110 7.988274 8.778748 39 H 7.115421 9.737777 9.787229 5.807998 7.447705 40 H 4.918457 7.365574 7.997104 3.640527 5.614177 41 H 6.570812 4.507723 2.585551 2.257604 3.774147 42 H 8.863670 4.503623 2.588884 5.988262 6.114445 43 H 7.352688 2.554187 4.505509 5.761390 5.438085 44 H 4.186820 2.294644 6.135001 3.358376 2.074482 45 H 3.531381 3.821046 6.767485 2.727200 2.041910 46 H 4.197082 4.643894 5.470870 2.616257 5.173628 47 H 3.436901 4.391510 6.571433 3.936283 5.960084 48 H 4.593312 3.476454 4.882471 3.361007 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430658 6.419183 0.000000 9 N 9.138619 11.216962 7.629187 0.000000 10 C 1.317411 1.358428 5.721532 9.899823 0.000000 11 C 2.201082 1.318472 5.658704 11.301844 2.086848 12 C 2.437044 3.602312 3.365557 10.023465 3.474633 13 C 3.303875 4.414911 2.970342 10.007207 4.296103 14 C 4.611632 5.898666 2.477257 10.047361 5.729753 15 C 5.740776 6.933431 3.180373 10.373152 6.783886 16 C 4.716227 6.434482 1.300156 8.886155 5.985923 17 C 6.047317 8.056290 2.302716 7.749959 7.359884 18 C 5.244108 7.367355 1.381575 6.857869 6.545385 19 C 8.212014 10.349544 6.489084 1.157180 9.059001 20 C 5.617430 7.852245 2.467263 5.384278 6.834009 21 C 6.519663 8.768048 3.729682 4.825832 7.691202 22 C 7.235666 9.480729 4.874560 3.504870 8.297492 23 C 7.158486 9.363044 5.087010 2.591484 8.126836 24 C 6.343733 8.507745 4.253807 3.506638 7.315410 25 C 5.520830 7.713401 2.875410 4.828102 6.628010 26 C 4.036657 4.379923 4.430529 11.347591 4.669417 27 C 4.412772 4.486472 5.193965 11.529012 4.795593 28 C 5.497111 5.065816 6.539951 12.845617 5.645966 29 C 6.187026 5.527426 7.208929 13.926427 6.320149 30 C 5.925678 5.437308 6.684400 13.786361 6.224657 31 C 4.917554 4.882557 5.358349 12.561311 5.447619 32 H 2.097935 2.150607 6.340503 9.595670 1.080922 33 H 3.229944 2.145013 6.156711 12.250612 3.146001 34 H 3.225604 5.004205 1.936110 8.158023 4.360059 35 H 5.091035 6.137951 3.317046 10.938853 6.149104 36 H 6.920486 8.950671 3.344906 7.700854 8.217652 37 H 6.888239 9.090909 4.065641 5.629527 8.084718 38 H 8.062872 10.287497 5.831201 3.485583 9.092125 39 H 6.602337 8.652942 4.894028 3.488955 7.453186 40 H 5.116535 7.203808 2.530372 5.641519 6.201730 41 H 4.204320 4.547542 4.946228 10.732404 4.596317 42 H 7.133408 6.252683 8.281698 14.929378 7.145008 43 H 6.718452 6.108095 7.438955 14.691258 6.991592 44 H 3.263189 3.959252 4.078587 10.952972 4.120610 45 H 2.518832 4.181065 2.755392 9.197133 3.744994 46 H 5.634519 6.954924 3.005729 9.655983 6.660071 47 H 6.637032 7.922929 3.472520 10.548036 7.742514 48 H 6.093257 6.951982 4.187397 11.338419 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386056 1.551852 0.000000 14 C 4.799587 2.545371 1.563387 0.000000 15 C 5.894680 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481730 17 C 7.235598 4.807755 4.826266 3.916738 4.666105 18 C 6.679403 4.390980 4.277586 3.673322 4.351215 19 C 10.347818 8.952902 8.929076 8.921615 9.276522 20 C 7.381899 5.363302 5.288544 4.937795 5.488809 21 C 8.360708 6.397262 6.525889 6.143976 6.774995 22 C 9.231987 7.472143 7.590713 7.341202 7.891822 23 C 9.231148 7.661785 7.625732 7.539919 7.941510 24 C 8.353577 6.824168 6.600951 6.600315 6.883974 25 C 7.386231 5.631945 5.348998 5.240463 5.573521 26 C 3.311766 2.515201 1.525465 2.537184 2.999010 27 C 3.726353 3.582285 2.535854 3.621212 3.663814 28 C 4.387831 4.717551 3.805882 4.764230 4.654443 29 C 4.697801 5.074806 4.347837 5.118540 5.095033 30 C 4.370284 4.385465 3.844169 4.417124 4.637814 31 C 3.680520 3.103679 2.557369 3.122409 3.617490 32 H 3.130246 4.461068 5.222077 6.632728 7.633727 33 H 1.080404 2.863027 3.589612 4.877039 5.918826 34 H 4.372588 2.656765 1.930886 2.491875 3.088200 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159131 5.768811 5.885703 4.952570 5.662791 37 H 8.603303 6.548625 6.813787 6.306285 7.047976 38 H 10.065403 8.330704 8.550134 8.270624 8.869502 39 H 8.601440 7.280853 6.943101 7.076742 7.226834 40 H 6.842816 5.148940 4.636361 4.618221 4.802271 41 H 4.011840 3.827209 2.732014 3.865214 3.817208 42 H 5.528080 6.121650 5.430623 6.168659 6.058333 43 H 5.016728 5.061876 4.689568 5.088413 5.348848 44 H 2.727287 1.089853 2.184439 2.817567 4.228837 45 H 3.299552 1.089373 2.176967 2.735076 4.180677 46 H 6.067399 4.219745 2.781301 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771967 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398056 26 C 3.869733 6.254629 5.764736 10.297670 6.772065 27 C 4.878535 7.245948 6.567121 10.543408 7.385564 28 C 6.128153 8.532916 7.915704 11.880046 8.763037 29 C 6.575905 8.988722 8.556737 12.921616 9.554518 30 C 5.869214 8.216304 7.963636 12.731313 9.095977 31 C 4.530116 6.858612 6.612030 11.486148 7.766587 32 H 6.769393 7.957506 7.055218 8.848899 7.132043 33 H 5.741950 7.651919 7.229654 11.266956 8.081207 34 H 2.453672 4.203965 3.189466 7.101989 3.792254 35 H 2.120112 4.265581 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901563 7.150110 6.297524 9.789717 6.929751 42 H 7.639267 10.054107 9.632432 13.940123 10.624542 43 H 6.509128 8.770636 8.658555 13.618180 9.865808 44 H 3.392236 5.164243 5.014754 9.866612 6.127696 45 H 2.565421 3.951451 3.545408 8.112935 4.480137 46 H 2.769609 4.794689 4.199921 8.596341 5.102763 47 H 2.685559 4.465636 4.390920 9.442428 5.585127 48 H 3.436811 5.699331 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036402 9.076677 9.033577 7.932785 6.724825 27 C 8.709870 9.618343 9.377314 8.163368 7.079392 28 C 10.090004 11.000050 10.736933 9.502250 8.441016 29 C 10.843795 11.852823 11.716162 10.536992 9.395253 30 C 10.318875 11.426596 11.451795 10.367490 9.138368 31 C 8.964746 10.095005 10.179222 9.145861 7.886333 32 H 7.897567 8.335276 8.060444 7.304287 6.809242 33 H 9.087463 10.043650 10.099944 9.205113 8.157488 34 H 5.115469 6.004638 5.847291 4.733858 3.548319 35 H 6.797512 8.066114 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272975 9.067199 8.694532 7.427779 6.444696 42 H 11.920671 12.919048 12.754169 11.554662 10.434252 43 H 11.041204 12.201031 12.310000 11.272536 10.010949 44 H 7.082603 8.235382 8.546610 7.776902 6.547517 45 H 5.411776 6.506779 6.803248 6.090271 4.907016 46 H 6.456055 7.444782 7.324464 6.170519 4.939512 47 H 6.779980 7.937469 8.092213 7.129681 5.816569 48 H 7.837410 8.941979 8.944489 7.836980 6.554104 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389203 1.382080 32 H 5.640688 5.631295 6.456321 7.219609 7.227901 33 H 3.152488 3.658007 4.063049 4.065642 3.606334 34 H 3.200945 3.616459 4.999113 5.880343 5.636885 35 H 2.760881 4.035742 4.987516 5.043782 4.091860 36 H 7.308865 8.321404 9.603042 10.028559 9.212137 37 H 8.334636 9.148354 10.513982 11.153657 10.504657 38 H 10.052115 10.639392 12.022767 12.845443 12.372770 39 H 8.157764 8.204708 9.491509 10.619038 10.590734 40 H 5.910531 6.148719 7.488524 8.492637 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489144 5.708234 6.127470 5.420823 46 H 3.319626 3.649798 4.730398 5.436788 5.220570 47 H 4.009143 4.725437 5.636444 5.960556 5.409210 48 H 2.672753 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990293 4.953282 0.000000 35 H 2.825549 7.126417 4.792964 3.492464 0.000000 36 H 7.857277 8.765719 8.580926 5.244061 5.209954 37 H 9.128959 8.358032 9.264614 5.643361 6.806754 38 H 11.025918 9.087094 10.880704 7.026856 8.932867 39 H 9.444500 7.352790 9.477925 5.018004 8.082227 40 H 7.134397 6.450942 7.574947 2.764739 5.631657 41 H 3.363252 5.289473 4.212884 3.180144 4.519881 42 H 3.383837 8.000974 4.830044 6.932881 6.050259 43 H 2.132238 8.015222 4.114576 6.555060 4.560115 44 H 2.794210 5.157315 2.689430 3.641585 2.568128 45 H 4.096457 4.594615 3.789566 2.556007 3.026347 46 H 4.243847 7.403125 6.244642 2.663199 3.059891 47 H 4.431887 8.588538 6.842327 3.894757 2.516294 48 H 3.073289 7.889849 5.746776 3.763172 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822778 10.110547 7.366433 5.468135 42 H 11.089903 12.235972 13.916811 11.595875 9.511467 43 H 9.717344 11.142984 13.115245 11.548797 9.243338 44 H 6.059936 7.092762 9.040059 8.291418 6.109535 45 H 4.859940 5.513381 7.323172 6.660647 4.598754 46 H 5.802602 6.887157 8.469315 6.397210 4.059797 47 H 5.352921 6.961947 8.866389 7.548848 5.158659 48 H 6.692601 8.111357 9.929703 8.104590 5.718518 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491018 6.391097 6.054252 4.763604 4.407404 47 H 4.894162 6.874333 5.987934 4.915781 4.826604 48 H 3.557144 5.135882 4.550700 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798324477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000015 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2835 2410. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000148 0.000000066 -0.000000136 2 9 0.000000285 0.000000563 0.000000359 3 9 0.000000244 0.000000658 0.000000109 4 8 0.000000050 -0.000000062 0.000000162 5 7 -0.000000029 0.000000355 0.000000362 6 7 0.000000488 -0.000000396 0.000000318 7 7 0.000000228 -0.000000092 0.000000492 8 7 -0.000000207 -0.000000009 -0.000000214 9 7 -0.000000425 -0.000001269 -0.000000569 10 6 0.000000356 -0.000000248 0.000000862 11 6 0.000000221 -0.000000009 0.000000510 12 6 0.000000173 0.000000070 0.000000255 13 6 0.000000070 0.000000300 0.000000238 14 6 0.000000032 0.000000380 -0.000000086 15 6 -0.000000168 0.000000474 -0.000000252 16 6 -0.000000023 0.000000063 -0.000000172 17 6 -0.000000152 -0.000000204 -0.000000260 18 6 -0.000000159 -0.000000322 -0.000000198 19 6 -0.000000417 -0.000001155 -0.000000534 20 6 -0.000000321 -0.000000449 -0.000000305 21 6 -0.000000336 -0.000000710 -0.000000364 22 6 -0.000000408 -0.000000877 -0.000000303 23 6 -0.000000352 -0.000000891 -0.000000370 24 6 -0.000000329 -0.000000639 -0.000000663 25 6 -0.000000116 -0.000000525 -0.000000453 26 6 0.000000078 0.000000479 0.000000096 27 6 0.000000165 0.000000442 0.000000027 28 6 0.000000106 0.000000696 0.000000313 29 6 0.000000241 0.000000847 0.000000255 30 6 0.000000357 0.000000829 0.000000310 31 6 0.000000216 0.000000560 0.000000309 32 1 0.000000308 -0.000000399 0.000000586 33 1 0.000000457 0.000000270 0.000000757 34 1 -0.000000034 0.000000063 -0.000000216 35 1 0.000000059 0.000000415 0.000000011 36 1 -0.000000159 -0.000000312 -0.000000283 37 1 -0.000000219 -0.000000712 -0.000000292 38 1 -0.000000359 -0.000001050 -0.000000407 39 1 -0.000000288 -0.000000711 -0.000000499 40 1 -0.000000232 -0.000000347 -0.000000314 41 1 0.000000042 0.000000357 0.000000060 42 1 0.000000326 0.000000997 0.000000383 43 1 0.000000318 0.000000965 0.000000469 44 1 0.000000228 0.000000134 0.000000395 45 1 0.000000023 -0.000000036 0.000000201 46 1 -0.000000091 0.000000335 -0.000000338 47 1 -0.000000079 0.000000519 -0.000000377 48 1 -0.000000017 0.000000587 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000082 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 105 DE= -1.32D-11 DEPred=-3.92D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00077 0.00216 0.00307 0.00406 0.00798 Eigenvalues --- 0.00882 0.01002 0.01253 0.01595 0.01670 Eigenvalues --- 0.01826 0.01940 0.02017 0.02117 0.02128 Eigenvalues --- 0.02176 0.02180 0.02204 0.02217 0.02235 Eigenvalues --- 0.02235 0.02241 0.02259 0.02263 0.02269 Eigenvalues --- 0.02278 0.02301 0.02321 0.02385 0.02498 Eigenvalues --- 0.02527 0.02643 0.02815 0.03252 0.04298 Eigenvalues --- 0.04765 0.04949 0.05086 0.05313 0.05529 Eigenvalues --- 0.05617 0.06030 0.06680 0.06869 0.07360 Eigenvalues --- 0.07737 0.08411 0.08776 0.09378 0.12407 Eigenvalues --- 0.14600 0.15509 0.15818 0.15926 0.15976 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16036 0.16047 0.16293 0.17264 0.18169 Eigenvalues --- 0.18951 0.19155 0.20666 0.21990 0.22089 Eigenvalues --- 0.22674 0.23087 0.23256 0.23583 0.23771 Eigenvalues --- 0.24178 0.24582 0.24873 0.24937 0.24989 Eigenvalues --- 0.25088 0.25123 0.25837 0.26483 0.26614 Eigenvalues --- 0.28702 0.29455 0.30122 0.30401 0.31746 Eigenvalues --- 0.33249 0.33636 0.33732 0.34558 0.34665 Eigenvalues --- 0.34747 0.34976 0.35041 0.35473 0.35530 Eigenvalues --- 0.35553 0.35576 0.35602 0.35611 0.35757 Eigenvalues --- 0.35905 0.36018 0.36273 0.36286 0.38716 Eigenvalues --- 0.39479 0.40202 0.40886 0.42331 0.42956 Eigenvalues --- 0.43194 0.43480 0.45537 0.46094 0.46281 Eigenvalues --- 0.47107 0.47363 0.47595 0.48046 0.48336 Eigenvalues --- 0.48556 0.49796 0.50865 0.51525 0.52520 Eigenvalues --- 0.52877 0.53838 0.55721 0.58905 0.62960 Eigenvalues --- 0.64436 0.67962 1.29589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.23145369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71600 0.28400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.828575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976151 7.927230 6.670264 2 9 0 -1.999775 10.814006 2.821658 3 9 0 2.357971 9.390861 -0.063543 4 8 0 1.085906 8.421942 4.459192 5 7 0 1.126935 11.191996 5.092789 6 7 0 2.131420 10.913677 5.954339 7 7 0 2.718928 12.602283 4.576999 8 7 0 -0.490009 7.382041 6.489536 9 7 0 3.765257 4.253804 11.995110 10 6 0 3.058287 11.782543 5.605683 11 6 0 1.499077 12.197928 4.282333 12 6 0 -0.103080 10.428063 5.111499 13 6 0 -0.055684 9.191847 4.174607 14 6 0 -1.349061 8.335760 4.370749 15 6 0 -1.361837 7.112876 3.442856 16 6 0 -1.474888 7.878241 5.800911 17 6 0 -2.192358 7.232003 8.032908 18 6 0 -0.872897 7.015620 7.765421 19 6 0 2.983659 4.723263 11.282525 20 6 0 0.122257 6.433586 8.683380 21 6 0 -0.113986 6.374902 10.060925 22 6 0 0.817825 5.813034 10.915498 23 6 0 2.013641 5.304258 10.400063 24 6 0 2.264842 5.365380 9.027002 25 6 0 1.324003 5.926417 8.180241 26 6 0 0.064272 9.651573 2.725018 27 6 0 1.173744 9.302377 1.959466 28 6 0 1.274961 9.743786 0.651897 29 6 0 0.308088 10.531849 0.054443 30 6 0 -0.803973 10.887761 0.806882 31 6 0 -0.902304 10.445341 2.112539 32 1 0 4.010790 11.832219 6.114271 33 1 0 0.857157 12.599579 3.511691 34 1 0 0.928653 7.988707 5.319969 35 1 0 -2.207875 8.968123 4.136650 36 1 0 -2.742486 7.007070 8.933741 37 1 0 -1.027116 6.786578 10.475311 38 1 0 0.628428 5.773480 11.981763 39 1 0 3.192794 4.971503 8.629103 40 1 0 1.513707 5.969009 7.115015 41 1 0 1.952150 8.688719 2.391530 42 1 0 0.426741 10.856169 -0.972135 43 1 0 -1.595477 11.502533 0.395478 44 1 0 -0.928317 11.083139 4.832863 45 1 0 -0.246538 10.104529 6.141781 46 1 0 -0.475994 6.499785 3.616235 47 1 0 -2.249487 6.504263 3.627340 48 1 0 -1.371559 7.421359 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909028 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651224 4.233782 4.797091 0.000000 5 N 5.475623 3.882941 5.598866 2.841888 0.000000 6 N 5.959756 5.185595 6.211698 3.088253 1.352301 7 N 7.659752 5.342781 5.654923 4.489531 2.188467 8 N 2.551626 5.245103 7.422209 2.772580 4.368200 9 N 9.343159 12.665862 13.182599 9.019000 10.136137 10 C 7.239559 5.854302 6.192795 4.061818 2.083728 11 C 6.630893 4.036183 5.244422 3.802638 1.344332 12 C 4.115635 2.998296 5.823541 2.421511 1.448062 13 C 4.044340 2.870777 4.881316 1.406047 2.498449 14 C 2.846417 2.994130 5.875225 2.438096 3.848375 15 C 3.699371 3.806733 5.596518 2.956017 5.055244 16 C 1.735502 4.215468 7.167331 2.941680 4.272224 17 C 1.718857 6.326528 9.535128 4.993437 5.945044 18 C 2.540488 6.335486 8.796189 4.092163 5.346439 19 C 8.188875 11.555000 12.284592 7.989967 9.143564 20 C 3.985441 7.619113 9.500134 4.767173 6.045178 21 C 4.700882 8.698783 10.849490 6.083546 7.030410 22 C 6.073391 9.922643 11.649559 6.968655 7.933014 23 C 6.759394 10.192991 11.238592 6.773079 7.976144 24 C 6.291685 9.294126 9.942393 5.621153 7.121961 25 C 4.977410 7.978123 9.001746 4.486708 6.107170 26 C 5.270910 2.370839 3.620097 2.358619 3.018028 27 C 6.426840 3.619339 2.345802 2.651699 3.659312 28 C 7.588978 4.071502 1.345110 4.034663 4.673409 29 C 7.831945 3.614321 2.348999 4.945556 5.146964 30 C 6.918263 2.344078 3.605030 4.794922 4.710623 31 C 5.604872 1.357647 4.059144 3.681562 3.682010 32 H 8.023429 6.928560 6.845248 4.787925 3.125688 33 H 6.819214 3.438964 5.032953 4.289840 2.133996 34 H 4.132139 4.774889 5.743795 0.976401 3.217450 35 H 2.844803 2.275916 6.218302 3.354301 4.120774 36 H 2.454510 7.238918 10.613587 6.056404 6.873059 37 H 4.424727 8.703141 11.371392 6.582778 7.281428 38 H 6.770794 10.780625 12.695124 7.988286 8.778769 39 H 7.115424 9.737763 9.787223 5.807983 7.447673 40 H 4.918461 7.365559 7.997096 3.640507 5.614141 41 H 6.570813 4.507722 2.585551 2.257604 3.774146 42 H 8.863669 4.503623 2.588884 5.988261 6.114439 43 H 7.352686 2.554187 4.505509 5.761390 5.438078 44 H 4.186816 2.294646 6.135005 3.358376 2.074482 45 H 3.531389 3.821049 6.767483 2.727198 2.041910 46 H 4.197080 4.643895 5.470872 2.616256 5.173630 47 H 3.436898 4.391510 6.571433 3.936282 5.960085 48 H 4.593310 3.476456 4.882471 3.361005 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430663 6.419190 0.000000 9 N 9.138613 11.216964 7.629188 0.000000 10 C 1.317411 1.358429 5.721540 9.899823 0.000000 11 C 2.201082 1.318472 5.658708 11.301841 2.086848 12 C 2.437045 3.602312 3.365553 10.023453 3.474633 13 C 3.303871 4.414914 2.970342 10.007203 4.296103 14 C 4.611633 5.898669 2.477258 10.047362 5.729755 15 C 5.740773 6.933435 3.180376 10.373159 6.783886 16 C 4.716234 6.434487 1.300155 8.886156 5.985930 17 C 6.047332 8.056298 2.302716 7.749960 7.359899 18 C 5.244119 7.367364 1.381575 6.857869 6.545398 19 C 8.212010 10.349547 6.489084 1.157180 9.059004 20 C 5.617438 7.852253 2.467263 5.384278 6.834020 21 C 6.519691 8.768074 3.729684 4.825832 7.691234 22 C 7.235688 9.480752 4.874562 3.504870 8.297520 23 C 7.158486 9.363049 5.087010 2.591484 8.126841 24 C 6.343711 8.507732 4.253806 3.506638 7.315393 25 C 5.520808 7.713388 2.875407 4.828103 6.627994 26 C 4.036646 4.379922 4.430530 11.347590 4.669410 27 C 4.412758 4.486474 5.193967 11.529014 4.795583 28 C 5.497095 5.065814 6.539953 12.845620 5.645952 29 C 6.187011 5.527419 7.208930 13.926428 6.320134 30 C 5.925666 5.437298 6.684400 13.786359 6.224643 31 C 4.917544 4.882549 5.358348 12.561308 5.447609 32 H 2.097935 2.150607 6.340513 9.595673 1.080922 33 H 3.229944 2.145013 6.156713 12.250608 3.146001 34 H 3.225603 5.004215 1.936113 8.158022 4.360064 35 H 5.091036 6.137949 3.317045 10.938853 6.149104 36 H 6.920503 8.950678 3.344906 7.700856 8.217668 37 H 6.888286 9.090949 4.065645 5.629526 8.084768 38 H 8.062906 10.287530 5.831204 3.485583 9.092165 39 H 6.602296 8.652913 4.894025 3.488955 7.453149 40 H 5.116490 7.203777 2.530368 5.641519 6.201692 41 H 4.204305 4.547550 4.946231 10.732408 4.596311 42 H 7.133392 6.252674 8.281699 14.929379 7.144991 43 H 6.718440 6.108081 7.438955 14.691255 6.991578 44 H 3.263191 3.959250 4.078579 10.952956 4.120610 45 H 2.518837 4.181065 2.755386 9.197116 3.744997 46 H 5.634517 6.954932 3.005733 9.655992 6.660074 47 H 6.637032 7.922932 3.472524 10.548047 7.742515 48 H 6.093251 6.951984 4.187399 11.338427 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545371 1.563387 0.000000 15 C 5.894685 3.919096 2.561956 1.535120 0.000000 16 C 5.459876 2.976363 2.526769 1.506824 2.481731 17 C 7.235601 4.807755 4.826267 3.916738 4.666105 18 C 6.679407 4.390978 4.277586 3.673322 4.351217 19 C 10.347816 8.952891 8.929073 8.921616 9.276529 20 C 7.381902 5.363297 5.288544 4.937796 5.488813 21 C 8.360726 6.397269 6.525896 6.143979 6.774996 22 C 9.232001 7.472146 7.590718 7.341204 7.891825 23 C 9.231148 7.661775 7.625730 7.539920 7.941517 24 C 8.353562 6.824147 6.600942 6.600314 6.883984 25 C 7.386217 5.631924 5.348988 5.240462 5.573531 26 C 3.311769 2.515201 1.525465 2.537184 2.999010 27 C 3.726361 3.582285 2.535854 3.621212 3.663814 28 C 4.387837 4.717551 3.805882 4.764230 4.654444 29 C 4.697801 5.074806 4.347837 5.118540 5.095034 30 C 4.370279 4.385466 3.844169 4.417124 4.637815 31 C 3.680516 3.103679 2.557369 3.122409 3.617490 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372598 2.656763 1.930885 2.491876 3.088201 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159133 5.768811 5.885704 4.952569 5.662791 37 H 8.603333 6.548644 6.813800 6.306290 7.047974 38 H 10.065426 8.330713 8.550142 8.270628 8.869503 39 H 8.601413 7.280823 6.943086 7.076740 7.226846 40 H 6.842787 5.148907 4.636342 4.618218 4.802285 41 H 4.011853 3.827209 2.732013 3.865214 3.817208 42 H 5.528079 6.121650 5.430623 6.168659 6.058333 43 H 5.016720 5.061876 4.689568 5.088413 5.348849 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180679 46 H 6.067407 4.219745 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398056 26 C 3.869733 6.254629 5.764737 10.297669 6.772066 27 C 4.878535 7.245949 6.567123 10.543410 7.385567 28 C 6.128154 8.532917 7.915706 11.880049 8.763040 29 C 6.575905 8.988722 8.556738 12.921617 9.554520 30 C 5.869213 8.216303 7.963636 12.731312 9.095977 31 C 4.530115 6.858611 6.612029 11.486145 7.766586 32 H 6.769402 7.957525 7.055234 8.848905 7.132058 33 H 5.741950 7.651916 7.229654 11.266953 8.081207 34 H 2.453674 4.203968 3.189469 7.101989 3.792256 35 H 2.120112 4.265580 4.331560 9.799713 5.703169 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742540 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183450 5.870704 4.631869 2.673202 3.401298 40 H 3.782027 4.021516 2.685945 4.591381 2.147494 41 H 4.901565 7.150112 6.297527 9.789721 6.929755 42 H 7.639267 10.054107 9.632433 13.940125 10.624543 43 H 6.509127 8.770634 8.658554 13.618178 9.865807 44 H 3.392231 5.164237 5.014746 9.866596 6.127686 45 H 2.565423 3.951453 3.545404 8.112918 4.480129 46 H 2.769609 4.794689 4.199924 8.596350 5.102768 47 H 2.685559 4.465635 4.390922 9.442438 5.585133 48 H 3.436811 5.699331 5.407600 10.257433 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036409 9.076683 9.033576 7.932778 6.724818 27 C 8.709879 9.618352 9.377316 8.163364 7.079387 28 C 10.090013 11.000059 10.736937 9.502247 8.441012 29 C 10.843802 11.852829 11.716163 10.536988 9.395248 30 C 10.318881 11.426601 11.451794 10.367483 9.138362 31 C 8.964751 10.095009 10.179220 9.145853 7.886326 32 H 7.897606 8.335310 8.060453 7.304270 6.809226 33 H 9.087474 10.043659 10.099942 9.205100 8.157475 34 H 5.115479 6.004646 5.847292 4.733851 3.548310 35 H 6.797514 8.066115 8.394965 7.543242 6.170638 36 H 2.929026 4.246045 5.260267 5.270406 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067209 8.694537 7.427776 6.444693 42 H 11.920678 12.919055 12.754171 11.554659 10.434248 43 H 11.041208 12.201034 12.309998 11.272529 10.010942 44 H 7.082603 8.235379 8.546596 7.776879 6.547494 45 H 5.411782 6.506779 6.803233 6.090244 4.906989 46 H 6.456057 7.444786 7.324472 6.170532 4.939524 47 H 6.779979 7.937471 8.092222 7.129697 5.816584 48 H 7.837412 8.941982 8.944495 7.836989 6.554112 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389203 1.382080 32 H 5.640679 5.631281 6.456302 7.219590 7.227885 33 H 3.152500 3.658028 4.063070 4.065655 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760881 4.035741 4.987516 5.043781 4.091859 36 H 7.308866 8.321406 9.603043 10.028559 9.212135 37 H 8.334649 9.148368 10.513996 11.153669 10.504667 38 H 10.052124 10.639404 12.022779 12.845453 12.372778 39 H 8.157752 8.204699 9.491501 10.619029 10.590723 40 H 5.910517 6.148707 7.488514 8.492626 8.328164 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127470 5.420824 46 H 3.319627 3.649800 4.730401 5.436790 5.220572 47 H 4.009143 4.725437 5.636444 5.960556 5.409210 48 H 2.672753 3.194919 3.929406 4.240289 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990297 4.953293 0.000000 35 H 2.825547 7.126418 4.792960 3.492465 0.000000 36 H 7.857275 8.765741 8.580921 5.244065 5.209953 37 H 9.128970 8.358090 9.264636 5.643377 6.806758 38 H 11.025925 9.087143 10.880720 7.026868 8.932869 39 H 9.444487 7.352750 9.477903 5.017990 8.082223 40 H 7.134383 6.450903 7.574923 2.764717 5.631653 41 H 3.363251 5.289461 4.212908 3.180144 4.519880 42 H 3.383837 8.000952 4.830055 6.932881 6.050257 43 H 2.132238 8.015205 4.114572 6.555060 4.560113 44 H 2.794213 5.157316 2.689424 3.641582 2.568127 45 H 4.096459 4.594618 3.789563 2.556002 3.026352 46 H 4.243849 7.403126 6.244654 2.663200 3.059891 47 H 4.431887 8.588540 6.842330 3.894759 2.516294 48 H 3.073290 7.889844 5.746784 3.763172 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316798 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743470 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822794 10.110561 7.366425 5.468122 42 H 11.089903 12.235984 13.916821 11.595867 9.511458 43 H 9.717342 11.142993 13.115251 11.548786 9.243326 44 H 6.059929 7.092773 9.040062 8.291387 6.109503 45 H 4.859943 5.513401 7.323179 6.660611 4.598714 46 H 5.802602 6.887156 8.469317 6.397226 4.059815 47 H 5.352920 6.961940 8.866388 7.548868 5.158682 48 H 6.692600 8.111357 9.929705 8.104601 5.718529 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506814 0.000000 45 H 4.571994 7.185128 6.065809 1.770810 0.000000 46 H 3.491019 6.391100 6.054255 4.763603 4.407404 47 H 4.894162 6.874333 5.987934 4.915779 4.826607 48 H 3.557142 5.135883 4.550702 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724362 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798097815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000008 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000053 0.000000092 -0.000000138 2 9 0.000000296 0.000000537 0.000000316 3 9 0.000000273 0.000000668 0.000000098 4 8 0.000000084 -0.000000096 0.000000158 5 7 0.000000016 0.000000097 0.000000253 6 7 0.000000355 -0.000000120 0.000000630 7 7 0.000000383 -0.000000155 0.000000516 8 7 -0.000000202 -0.000000046 -0.000000306 9 7 -0.000000448 -0.000001329 -0.000000588 10 6 0.000000192 -0.000000263 0.000000628 11 6 0.000000333 0.000000023 0.000000720 12 6 0.000000218 -0.000000144 0.000000205 13 6 -0.000000017 0.000000406 0.000000180 14 6 0.000000098 0.000000307 0.000000003 15 6 -0.000000144 0.000000531 -0.000000210 16 6 -0.000000021 0.000000057 -0.000000158 17 6 -0.000000283 -0.000000147 -0.000000257 18 6 -0.000000162 -0.000000278 -0.000000213 19 6 -0.000000617 -0.000000990 -0.000000714 20 6 -0.000000253 -0.000000449 -0.000000249 21 6 -0.000000270 -0.000000634 -0.000000313 22 6 -0.000000081 -0.000000934 -0.000000477 23 6 -0.000000342 -0.000000933 -0.000000335 24 6 -0.000000434 -0.000000737 -0.000000360 25 6 -0.000000080 -0.000000630 -0.000000420 26 6 0.000000069 0.000000469 0.000000133 27 6 0.000000270 0.000000433 0.000000022 28 6 0.000000037 0.000000706 0.000000386 29 6 0.000000280 0.000000856 0.000000194 30 6 0.000000347 0.000000784 0.000000337 31 6 0.000000143 0.000000649 0.000000340 32 1 0.000000258 -0.000000360 0.000000588 33 1 0.000000398 0.000000292 0.000000604 34 1 -0.000000047 0.000000058 -0.000000173 35 1 0.000000035 0.000000453 -0.000000019 36 1 -0.000000145 -0.000000312 -0.000000276 37 1 -0.000000215 -0.000000606 -0.000000288 38 1 -0.000000341 -0.000000981 -0.000000425 39 1 -0.000000382 -0.000000778 -0.000000508 40 1 -0.000000273 -0.000000394 -0.000000387 41 1 0.000000048 0.000000393 0.000000052 42 1 0.000000303 0.000000984 0.000000387 43 1 0.000000305 0.000000933 0.000000449 44 1 0.000000197 0.000000218 0.000000321 45 1 0.000000078 -0.000000030 0.000000243 46 1 -0.000000094 0.000000340 -0.000000337 47 1 -0.000000104 0.000000488 -0.000000371 48 1 -0.000000010 0.000000574 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 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 0.000000377 RMS 0.000000100 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 106 DE= -2.09D-11 DEPred=-1.83D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00163 0.00269 0.00361 0.00523 0.00712 Eigenvalues --- 0.00814 0.01029 0.01218 0.01601 0.01652 Eigenvalues --- 0.01827 0.01933 0.02031 0.02112 0.02127 Eigenvalues --- 0.02173 0.02177 0.02202 0.02211 0.02231 Eigenvalues --- 0.02235 0.02237 0.02256 0.02263 0.02269 Eigenvalues --- 0.02276 0.02300 0.02316 0.02375 0.02497 Eigenvalues --- 0.02534 0.02668 0.02786 0.03249 0.04363 Eigenvalues --- 0.04752 0.04945 0.05022 0.05350 0.05487 Eigenvalues --- 0.05624 0.06029 0.06589 0.06873 0.06970 Eigenvalues --- 0.07611 0.08386 0.08672 0.09405 0.12452 Eigenvalues --- 0.14707 0.15257 0.15732 0.15907 0.15964 Eigenvalues --- 0.15994 0.15998 0.16000 0.16004 0.16014 Eigenvalues --- 0.16026 0.16079 0.16279 0.17313 0.18028 Eigenvalues --- 0.18850 0.19127 0.20779 0.21871 0.22019 Eigenvalues --- 0.22745 0.23063 0.23303 0.23522 0.23757 Eigenvalues --- 0.24212 0.24618 0.24881 0.24932 0.25010 Eigenvalues --- 0.25086 0.25173 0.25845 0.26307 0.26538 Eigenvalues --- 0.28773 0.29465 0.30252 0.30329 0.31983 Eigenvalues --- 0.33125 0.33299 0.33776 0.34574 0.34671 Eigenvalues --- 0.34758 0.34940 0.35018 0.35469 0.35528 Eigenvalues --- 0.35563 0.35570 0.35589 0.35607 0.35771 Eigenvalues --- 0.35874 0.35975 0.36215 0.36234 0.38390 Eigenvalues --- 0.39434 0.40024 0.40991 0.42321 0.42842 Eigenvalues --- 0.43356 0.43468 0.45556 0.46015 0.46122 Eigenvalues --- 0.47132 0.47364 0.47457 0.47860 0.48374 Eigenvalues --- 0.48517 0.49020 0.50466 0.51690 0.52171 Eigenvalues --- 0.52883 0.53765 0.55463 0.58116 0.61149 Eigenvalues --- 0.64295 0.66896 1.29137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.06642512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62987741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00001 0.00001 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85722 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95498 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D30 0.91503 0.00000 0.00000 -0.00002 -0.00002 0.91501 D31 3.03146 0.00000 0.00000 -0.00002 -0.00002 3.03144 D32 -1.13341 -0.00000 0.00000 -0.00002 -0.00002 -1.13343 D33 3.04279 -0.00000 0.00000 -0.00002 -0.00002 3.04277 D34 -1.12397 0.00000 0.00000 -0.00001 -0.00001 -1.12398 D35 0.99435 -0.00000 0.00000 -0.00001 -0.00001 0.99433 D36 -1.14984 -0.00000 0.00000 -0.00001 -0.00001 -1.14986 D37 0.96659 -0.00000 0.00000 -0.00001 -0.00001 0.96658 D38 3.08490 -0.00000 0.00000 -0.00001 -0.00001 3.08489 D39 -1.04973 -0.00000 0.00000 -0.00000 -0.00000 -1.04974 D40 1.08010 -0.00000 0.00000 -0.00000 -0.00000 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D42 3.12194 -0.00000 0.00000 -0.00000 -0.00000 3.12194 D43 -1.03140 -0.00000 0.00000 -0.00000 -0.00000 -1.03141 D44 1.03382 -0.00000 0.00000 -0.00000 -0.00000 1.03381 D45 1.01216 0.00000 0.00000 -0.00000 -0.00000 1.01216 D46 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D47 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0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00207 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13970 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.270102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927216 6.670257 2 9 0 -1.999793 10.813988 2.821647 3 9 0 2.357982 9.390889 -0.063533 4 8 0 1.085905 8.421960 4.459197 5 7 0 1.126919 11.191996 5.092806 6 7 0 2.131368 10.913693 5.954401 7 7 0 2.718941 12.602260 4.577039 8 7 0 -0.490006 7.382036 6.489525 9 7 0 3.765266 4.253812 11.995101 10 6 0 3.058255 11.782543 5.605756 11 6 0 1.499097 12.197906 4.282338 12 6 0 -0.103102 10.428071 5.111497 13 6 0 -0.055691 9.191852 4.174605 14 6 0 -1.349062 8.335751 4.370739 15 6 0 -1.361821 7.112870 3.442842 16 6 0 -1.474889 7.878230 5.800901 17 6 0 -2.192353 7.231992 8.032900 18 6 0 -0.872892 7.015616 7.765411 19 6 0 2.983667 4.723268 11.282514 20 6 0 0.122265 6.433587 8.683371 21 6 0 -0.113936 6.374993 10.060927 22 6 0 0.817876 5.813127 10.915501 23 6 0 2.013648 5.304261 10.400053 24 6 0 2.264807 5.365291 9.026980 25 6 0 1.323968 5.926329 8.180219 26 6 0 0.064267 9.651579 2.725017 27 6 0 1.173746 9.302394 1.959470 28 6 0 1.274966 9.743804 0.651901 29 6 0 0.308086 10.531857 0.054443 30 6 0 -0.803982 10.887758 0.806877 31 6 0 -0.902314 10.445336 2.112533 32 1 0 4.010740 11.832224 6.114379 33 1 0 0.857207 12.599539 3.511662 34 1 0 0.928652 7.988719 5.319972 35 1 0 -2.207883 8.968104 4.136639 36 1 0 -2.742478 7.007053 8.933733 37 1 0 -1.027030 6.786742 10.475319 38 1 0 0.628515 5.773644 11.981775 39 1 0 3.192726 4.971344 8.629071 40 1 0 1.513636 5.968853 7.114984 41 1 0 1.952155 8.688742 2.391537 42 1 0 0.426741 10.856179 -0.972134 43 1 0 -1.595489 11.502522 0.395469 44 1 0 -0.928333 11.083148 4.832849 45 1 0 -0.246575 10.104536 6.141775 46 1 0 -0.475976 6.499784 3.616225 47 1 0 -2.249469 6.504252 3.627316 48 1 0 -1.371538 7.421360 2.396159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909025 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797092 0.000000 5 N 5.475612 3.882961 5.598869 2.841873 0.000000 6 N 5.959718 5.185613 6.211748 3.088262 1.352300 7 N 7.659743 5.342823 5.654918 4.489498 2.188468 8 N 2.551627 5.245101 7.422203 2.772574 4.368188 9 N 9.343155 12.665862 13.182589 9.018995 10.136121 10 C 7.239527 5.854333 6.192837 4.061807 2.083727 11 C 6.630897 4.036221 5.244389 3.802601 1.344332 12 C 4.115631 2.998296 5.823539 2.421510 1.448062 13 C 4.044337 2.870776 4.881316 1.406046 2.498447 14 C 2.846418 2.994127 5.875225 2.438098 3.848377 15 C 3.699382 3.806726 5.596514 2.956021 5.055243 16 C 1.735502 4.215466 7.167330 2.941679 4.272218 17 C 1.718857 6.326526 9.535125 4.993430 5.945027 18 C 2.540487 6.335482 8.796183 4.092155 5.346420 19 C 8.188871 11.554999 12.284582 7.989961 9.143546 20 C 3.985440 7.619111 9.500126 4.767166 6.045159 21 C 4.700884 8.698754 10.849456 6.083508 7.030325 22 C 6.073393 9.922618 11.649527 6.968623 7.932938 23 C 6.759390 10.192990 11.238582 6.773073 7.976126 24 C 6.291680 9.294152 9.942411 5.621181 7.122008 25 C 4.977404 7.978151 9.001767 4.486742 6.107225 26 C 5.270909 2.370838 3.620097 2.358620 3.018036 27 C 6.426839 3.619339 2.345802 2.651700 3.659315 28 C 7.588978 4.071503 1.345109 4.034665 4.673416 29 C 7.831944 3.614321 2.349000 4.945556 5.146977 30 C 6.918262 2.344079 3.605031 4.794922 4.710641 31 C 5.604871 1.357647 4.059144 3.681562 3.682027 32 H 8.023386 6.928592 6.845313 4.787921 3.125687 33 H 6.819234 3.439006 5.032870 4.289789 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217437 35 H 2.844803 2.275916 6.218304 3.354304 4.120783 36 H 2.454512 7.238918 10.613584 6.056397 6.873042 37 H 4.424732 8.703084 11.371336 6.582716 7.281291 38 H 6.770798 10.780585 12.695076 7.988239 8.778658 39 H 7.115417 9.737808 9.787264 5.808037 7.447767 40 H 4.918450 7.365613 7.997146 3.640589 5.614265 41 H 6.570811 4.507722 2.585551 2.257605 3.774143 42 H 8.863669 4.503623 2.588884 5.988262 6.114453 43 H 7.352687 2.554189 4.505509 5.761391 5.438098 44 H 4.186828 2.294648 6.134995 3.358376 2.074485 45 H 3.531373 3.821040 6.767485 2.727202 2.041909 46 H 4.197087 4.643892 5.470871 2.616264 5.173628 47 H 3.436914 4.391500 6.571426 3.936286 5.960084 48 H 4.593320 3.476446 4.882463 3.361005 5.266108 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430639 6.419165 0.000000 9 N 9.138583 11.216907 7.629186 0.000000 10 C 1.317411 1.358429 5.721509 9.899767 0.000000 11 C 2.201082 1.318472 5.658693 11.301808 2.086848 12 C 2.437042 3.602314 3.365559 10.023460 3.474632 13 C 3.303882 4.414908 2.970339 10.007202 4.296107 14 C 4.611634 5.898670 2.477257 10.047361 5.729755 15 C 5.740780 6.933427 3.180376 10.373156 6.783886 16 C 4.716215 6.434477 1.300157 8.886155 5.985911 17 C 6.047284 8.056274 2.302717 7.749956 7.359852 18 C 5.244076 7.367330 1.381575 6.857867 6.545350 19 C 8.211977 10.349492 6.489082 1.157180 9.058946 20 C 5.617395 7.852211 2.467264 5.384276 6.833966 21 C 6.519566 8.767957 3.729675 4.825831 7.691095 22 C 7.235575 9.480636 4.874555 3.504869 8.297386 23 C 7.158450 9.362997 5.087008 2.591483 8.126784 24 C 6.343762 8.507756 4.253813 3.506637 7.315425 25 C 5.520866 7.713424 2.875418 4.828102 6.628035 26 C 4.036677 4.379931 4.430526 11.347587 4.669435 27 C 4.412799 4.486469 5.193962 11.529008 4.795614 28 C 5.497142 5.065821 6.539949 12.845613 5.645995 29 C 6.187056 5.527446 7.208925 13.926422 6.320184 30 C 5.925703 5.437336 6.684397 13.786357 6.224690 31 C 4.917574 4.882581 5.358346 12.561306 5.447645 32 H 2.097935 2.150607 6.340475 9.595597 1.080922 33 H 3.229943 2.145014 6.156703 12.250579 3.146001 34 H 3.225601 5.004182 1.936107 8.158018 4.360044 35 H 5.091038 6.137966 3.317045 10.938852 6.149112 36 H 6.920450 8.950654 3.344906 7.700846 8.217617 37 H 6.888099 9.090778 4.065627 5.629527 8.084567 38 H 8.062748 10.287370 5.831194 3.485581 9.091981 39 H 6.602413 8.652994 4.894037 3.488955 7.453251 40 H 5.116639 7.203888 2.530388 5.641520 6.201823 41 H 4.204346 4.547527 4.946224 10.732400 4.596332 42 H 7.133439 6.252704 8.281694 14.929373 7.145045 43 H 6.718475 6.108130 7.438953 14.691254 6.991627 44 H 3.263183 3.959260 4.078595 10.952970 4.120609 45 H 2.518820 4.181065 2.755394 9.197133 3.744986 46 H 5.634528 6.954917 3.005731 9.655987 6.660073 47 H 6.637035 7.922926 3.472529 10.548049 7.742513 48 H 6.093261 6.951977 4.187397 11.338421 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527224 0.000000 13 C 3.386050 1.551854 0.000000 14 C 4.799591 2.545376 1.563389 0.000000 15 C 5.894675 3.919099 2.561956 1.535120 0.000000 16 C 5.459874 2.976367 2.526768 1.506824 2.481734 17 C 7.235594 4.807753 4.826262 3.916739 4.666112 18 C 6.679390 4.390977 4.277581 3.673321 4.351220 19 C 10.347783 8.952897 8.929070 8.921614 9.276525 20 C 7.381879 5.363299 5.288540 4.937795 5.488814 21 C 8.360639 6.397220 6.525862 6.143968 6.775008 22 C 9.231918 7.472106 7.590690 7.341196 7.891834 23 C 9.231118 7.661781 7.625727 7.539918 7.941514 24 C 8.353596 6.824202 6.600970 6.600322 6.883971 25 C 7.386259 5.631986 5.349022 5.240472 5.573517 26 C 3.311762 2.515201 1.525465 2.537184 2.999007 27 C 3.726333 3.582284 2.535855 3.621212 3.663810 28 C 4.387815 4.717551 3.805883 4.764231 4.654440 29 C 4.697799 5.074804 4.347837 5.118538 5.095027 30 C 4.370297 4.385465 3.844169 4.417123 4.637809 31 C 3.680534 3.103679 2.557369 3.122408 3.617485 32 H 3.130246 4.461066 5.222083 6.632728 7.633729 33 H 1.080404 2.863030 3.589598 4.877041 5.918814 34 H 4.372567 2.656768 1.930886 2.491878 3.088202 35 H 4.918795 2.740794 2.164124 1.091900 2.153849 36 H 8.159129 5.768809 5.885700 4.952570 5.662799 37 H 8.603199 6.548550 6.813739 6.306269 7.047991 38 H 10.065306 8.330646 8.550098 8.270614 8.869517 39 H 8.601492 7.280912 6.943137 7.076755 7.226825 40 H 6.842893 5.149022 4.636413 4.618238 4.802255 41 H 4.011810 3.827209 2.732013 3.865214 3.817204 42 H 5.528079 6.121648 5.430622 6.168657 6.058327 43 H 5.016750 5.061876 4.689568 5.088413 5.348843 44 H 2.727300 1.089852 2.184443 2.817579 4.228846 45 H 3.299557 1.089373 2.176967 2.735077 4.180680 46 H 6.067389 4.219752 2.781305 2.168489 1.091173 47 H 6.848248 4.712328 3.512176 2.172049 1.091955 48 H 5.883333 4.245268 2.833543 2.176140 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606426 5.700694 0.000000 20 C 3.598129 2.533381 1.473684 4.227098 0.000000 21 C 4.718023 3.027732 2.501161 3.716936 1.398887 22 C 5.973321 4.402732 3.771968 2.452170 2.418935 23 C 6.320396 5.197115 4.266402 1.434304 2.792795 24 C 5.541460 4.933461 3.763015 2.452832 2.418638 25 C 4.159889 3.753794 2.486927 3.718358 1.398057 26 C 3.869732 6.254626 5.764732 10.297664 6.772061 27 C 4.878534 7.245946 6.567117 10.543403 7.385561 28 C 6.128153 8.532915 7.915701 11.880041 8.763034 29 C 6.575903 8.988719 8.556733 12.921610 9.554514 30 C 5.869212 8.216302 7.963632 12.731308 9.095974 31 C 4.530114 6.858610 6.612025 11.486142 7.766583 32 H 6.769376 7.957463 7.055173 8.848828 7.131988 33 H 5.741954 7.651926 7.229648 11.266926 8.081193 34 H 2.453672 4.203961 3.189461 7.101983 3.792249 35 H 2.120111 4.265580 4.331558 9.799712 5.703169 36 H 3.490039 1.079229 2.204632 6.597058 2.932285 37 H 4.821007 2.742560 2.723921 4.582050 2.157933 38 H 6.859796 5.067315 4.644829 2.671891 3.401659 39 H 6.183459 5.870692 4.631868 2.673202 3.401299 40 H 3.782039 4.021498 2.685942 4.591381 2.147494 41 H 4.901563 7.150107 6.297520 9.789712 6.929747 42 H 7.639265 10.054105 9.632428 13.940117 10.624538 43 H 6.509126 8.770634 8.658552 13.618175 9.865805 44 H 3.392248 5.164250 5.014759 9.866610 6.127699 45 H 2.565422 3.951445 3.545404 8.112934 4.480136 46 H 2.769612 4.794695 4.199925 8.596344 5.102768 47 H 2.685565 4.465651 4.390932 9.442439 5.585141 48 H 3.436813 5.699338 5.407601 10.257427 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783337 2.420884 1.397188 0.000000 25 C 2.409550 2.784009 2.406301 1.384538 0.000000 26 C 8.036377 9.076655 9.033572 7.932803 6.724847 27 C 8.709845 9.618321 9.377309 8.163387 7.079414 28 C 10.089981 11.000029 10.736929 9.502268 8.441036 29 C 10.843770 11.852800 11.716157 10.537009 9.395272 30 C 10.318850 11.426574 11.451791 10.367507 9.138388 31 C 8.964720 10.094982 10.179218 9.145878 7.886354 32 H 7.897440 8.335147 8.060377 7.304296 6.809261 33 H 9.087407 10.043593 10.099919 9.205129 8.157513 34 H 5.115444 6.004616 5.847286 4.733877 3.548344 35 H 6.797502 8.066106 8.394964 7.543252 6.170649 36 H 2.929044 4.246055 5.260259 5.270387 4.274544 37 H 1.083974 2.131987 3.383658 3.867093 3.396320 38 H 2.145346 1.083678 2.154243 3.402208 3.867660 39 H 3.867099 3.402392 2.153470 1.083770 2.146094 40 H 3.390063 3.866815 3.388713 2.141092 1.082825 41 H 8.272951 9.067177 8.694528 7.427797 6.444718 42 H 11.920646 12.919026 12.754164 11.554679 10.434271 43 H 11.041179 12.201009 12.309996 11.272554 10.010969 44 H 7.082568 8.235352 8.546610 7.776938 6.547559 45 H 5.411731 6.506743 6.803248 6.090311 4.907064 46 H 6.456070 7.444796 7.324467 6.170513 4.939504 47 H 6.780012 7.937499 8.092225 7.129676 5.816560 48 H 7.837418 8.941987 8.944490 7.836977 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426947 1.383055 0.000000 30 C 2.441569 2.784468 2.377956 1.389070 0.000000 31 C 1.392647 2.374820 2.714064 2.389202 1.382080 32 H 5.640712 5.631326 6.456363 7.219655 7.227942 33 H 3.152464 3.657959 4.063001 4.065613 3.606329 34 H 3.200945 3.616460 4.999114 5.880343 5.636885 35 H 2.760883 4.035743 4.987519 5.043782 4.091861 36 H 7.308863 8.321402 9.603041 10.028557 9.212135 37 H 8.334590 9.148311 10.513940 11.153612 10.504611 38 H 10.052080 10.639358 12.022733 12.845408 12.372735 39 H 8.157800 8.204745 9.491544 10.619072 10.590767 40 H 5.910579 6.148767 7.488568 8.492678 8.328217 41 H 2.145317 1.081282 2.144312 3.400300 3.865632 42 H 3.905301 3.400966 2.143444 1.083109 2.163459 43 H 3.406989 3.867212 3.376146 2.163813 1.083363 44 H 2.734520 3.980719 4.912097 4.966469 4.032629 45 H 3.460640 4.489145 5.708234 6.127468 5.420819 46 H 3.319627 3.649800 4.730399 5.436787 5.220569 47 H 4.009138 4.725432 5.636438 5.960546 5.409199 48 H 2.672744 3.194911 3.929397 4.240278 3.855367 31 32 33 34 35 31 C 0.000000 32 H 6.486627 0.000000 33 H 3.113530 4.160249 0.000000 34 H 4.435659 4.990279 4.953256 0.000000 35 H 2.825549 7.126423 4.792984 3.492466 0.000000 36 H 7.857275 8.765671 8.580937 5.244057 5.209954 37 H 9.128913 8.357859 9.264528 5.643319 6.806733 38 H 11.025882 9.086923 10.880623 7.026824 8.932854 39 H 9.444533 7.352857 9.477968 5.018039 8.082240 40 H 7.134440 6.451035 7.575013 2.764802 5.631673 41 H 3.363251 5.289499 4.212829 3.180144 4.519882 42 H 3.383837 8.001024 4.830014 6.932881 6.050259 43 H 2.132239 8.015263 4.114587 6.555061 4.560115 44 H 2.794209 5.157312 2.689448 3.641589 2.568145 45 H 4.096454 4.594604 3.789574 2.556013 3.026347 46 H 4.243847 7.403128 6.244624 2.663205 3.059891 47 H 4.431878 8.588538 6.842320 3.894763 2.516288 48 H 3.073280 7.889854 5.746755 3.763170 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.316848 0.000000 38 H 4.709081 2.456950 0.000000 39 H 6.282004 4.950823 4.296451 0.000000 40 H 4.743439 4.291361 4.950475 2.471199 0.000000 41 H 8.226055 8.822736 10.110513 7.366471 5.468184 42 H 11.089902 12.235929 13.916775 11.595908 9.511507 43 H 9.717344 11.142940 13.115210 11.548831 9.243378 44 H 6.059944 7.092694 9.040008 8.291476 6.109612 45 H 4.859934 5.513299 7.323114 6.660712 4.598842 46 H 5.802607 6.887175 8.469333 6.397197 4.059773 47 H 5.352936 6.961990 8.866429 7.548830 5.158627 48 H 6.692608 8.111366 9.929714 8.104584 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525374 0.000000 44 H 4.471062 5.965365 4.506808 0.000000 45 H 4.571999 7.185126 6.065804 1.770809 0.000000 46 H 3.491019 6.391096 6.054252 4.763615 4.407411 47 H 4.894158 6.874322 5.987924 4.915791 4.826607 48 H 3.557135 5.135872 4.550692 4.420700 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771975 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724363 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801223223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000057 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 1685. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000196 -0.000000076 -0.000000145 2 9 0.000000367 0.000000614 0.000000249 3 9 0.000000514 0.000000620 -0.000000179 4 8 0.000000183 -0.000000209 -0.000000160 5 7 -0.000000899 0.000000703 0.000000261 6 7 0.000001236 -0.000000460 0.000000225 7 7 0.000000375 -0.000000446 0.000000592 8 7 -0.000001238 0.000000135 -0.000000624 9 7 -0.000001136 -0.000000955 -0.000001304 10 6 0.000000267 -0.000000003 0.000001008 11 6 -0.000000325 -0.000000745 0.000001129 12 6 0.000000568 -0.000000834 -0.000000291 13 6 -0.000000714 0.000001009 0.000000251 14 6 0.000001212 0.000000564 0.000000371 15 6 -0.000000559 0.000000743 0.000000049 16 6 0.000000967 -0.000000416 0.000000025 17 6 -0.000000240 0.000000152 -0.000000249 18 6 0.000000091 -0.000000662 0.000000180 19 6 0.000000626 -0.000001663 0.000000612 20 6 -0.000000120 -0.000000434 -0.000000417 21 6 -0.000000103 -0.000000811 -0.000000826 22 6 -0.000000213 -0.000000898 -0.000001012 23 6 -0.000000570 -0.000000839 -0.000000461 24 6 -0.000000999 -0.000000339 -0.000000485 25 6 -0.000000319 -0.000000447 -0.000000254 26 6 0.000000231 0.000000303 0.000000027 27 6 0.000000700 0.000000174 -0.000000092 28 6 -0.000000845 0.000000848 0.000001089 29 6 0.000000838 0.000000900 -0.000000380 30 6 0.000000530 0.000000638 0.000000484 31 6 -0.000000120 0.000000820 0.000000482 32 1 0.000000397 -0.000000261 0.000000554 33 1 0.000000527 0.000000492 0.000000532 34 1 -0.000000194 0.000000038 -0.000000054 35 1 -0.000000064 0.000000860 -0.000000178 36 1 -0.000000152 -0.000000240 -0.000000217 37 1 -0.000000356 -0.000000643 -0.000000171 38 1 -0.000000313 -0.000001099 -0.000000290 39 1 -0.000000220 -0.000000761 -0.000000451 40 1 -0.000000165 -0.000000323 -0.000000393 41 1 -0.000000064 0.000000558 0.000000030 42 1 0.000000241 0.000000964 0.000000522 43 1 0.000000162 0.000000963 0.000000476 44 1 0.000000010 0.000000365 -0.000000010 45 1 0.000000130 0.000000028 0.000000512 46 1 0.000000031 0.000000404 -0.000000299 47 1 -0.000000139 0.000000285 -0.000000379 48 1 0.000000062 0.000000384 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001021 RMS 0.000000217 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 107 DE= 7.55D-11 DEPred=-7.27D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00202 0.00274 0.00289 0.00399 0.00702 Eigenvalues --- 0.00807 0.01015 0.01155 0.01599 0.01660 Eigenvalues --- 0.01823 0.01933 0.02009 0.02098 0.02127 Eigenvalues --- 0.02174 0.02189 0.02205 0.02219 0.02233 Eigenvalues --- 0.02236 0.02237 0.02256 0.02263 0.02272 Eigenvalues --- 0.02279 0.02301 0.02320 0.02379 0.02496 Eigenvalues --- 0.02531 0.02627 0.02780 0.03257 0.04367 Eigenvalues --- 0.04745 0.04929 0.05052 0.05344 0.05501 Eigenvalues --- 0.05618 0.06021 0.06670 0.06876 0.07242 Eigenvalues --- 0.07566 0.08429 0.08735 0.09433 0.12416 Eigenvalues --- 0.14541 0.15429 0.15708 0.15929 0.15977 Eigenvalues --- 0.15995 0.15999 0.16000 0.16005 0.16013 Eigenvalues --- 0.16028 0.16069 0.16328 0.17323 0.17929 Eigenvalues --- 0.19019 0.19142 0.21072 0.21935 0.22023 Eigenvalues --- 0.22807 0.23030 0.23295 0.23551 0.23726 Eigenvalues --- 0.24199 0.24573 0.24846 0.24957 0.24993 Eigenvalues --- 0.25109 0.25338 0.25868 0.26484 0.26625 Eigenvalues --- 0.28721 0.29467 0.30173 0.30195 0.31733 Eigenvalues --- 0.33133 0.33316 0.33969 0.34560 0.34669 Eigenvalues --- 0.34745 0.34962 0.35005 0.35465 0.35529 Eigenvalues --- 0.35555 0.35575 0.35600 0.35608 0.35778 Eigenvalues --- 0.35927 0.35964 0.36192 0.36266 0.38411 Eigenvalues --- 0.39492 0.40199 0.41017 0.42501 0.42791 Eigenvalues --- 0.43221 0.43431 0.45274 0.46084 0.46111 Eigenvalues --- 0.47141 0.47378 0.47468 0.47967 0.48363 Eigenvalues --- 0.48520 0.49042 0.50597 0.51625 0.52240 Eigenvalues --- 0.52883 0.53775 0.55340 0.58008 0.61133 Eigenvalues --- 0.64565 0.66964 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.64576394D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62799 0.37201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 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1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91643 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91262 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88249 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 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2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 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D80 3.11256 0.00000 0.00000 -0.00000 0.00000 3.11256 D81 -3.13152 0.00000 -0.00000 0.00000 0.00000 -3.13152 D82 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00282 D83 0.00777 -0.00000 -0.00000 0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 -0.00000 0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 0.00000 0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 0.00000 0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14064 D94 0.00207 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13463 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.492790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927271 6.670279 2 9 0 -1.999786 10.813980 2.821640 3 9 0 2.357995 9.390878 -0.063528 4 8 0 1.085915 8.421966 4.459206 5 7 0 1.126907 11.192022 5.092791 6 7 0 2.131385 10.913722 5.954355 7 7 0 2.718892 12.602318 4.577004 8 7 0 -0.490004 7.382033 6.489533 9 7 0 3.765240 4.253730 11.995085 10 6 0 3.058247 11.782593 5.605701 11 6 0 1.499048 12.197949 4.282329 12 6 0 -0.103100 10.428076 5.111495 13 6 0 -0.055682 9.191855 4.174609 14 6 0 -1.349050 8.335753 4.370748 15 6 0 -1.361802 7.112861 3.442865 16 6 0 -1.474880 7.878246 5.800912 17 6 0 -2.192342 7.232042 8.032922 18 6 0 -0.872888 7.015631 7.765425 19 6 0 2.983645 4.723205 11.282506 20 6 0 0.122262 6.433583 8.683379 21 6 0 -0.113946 6.374964 10.060932 22 6 0 0.817860 5.813079 10.915500 23 6 0 2.013633 5.304220 10.400051 24 6 0 2.264800 5.365277 9.026980 25 6 0 1.323967 5.926332 8.180225 26 6 0 0.064277 9.651575 2.725019 27 6 0 1.173758 9.302390 1.959475 28 6 0 1.274977 9.743793 0.651904 29 6 0 0.308096 10.531839 0.054439 30 6 0 -0.803974 10.887740 0.806870 31 6 0 -0.902306 10.445326 2.112529 32 1 0 4.010745 11.832285 6.114298 33 1 0 0.857134 12.599585 3.511675 34 1 0 0.928658 7.988723 5.319978 35 1 0 -2.207870 8.968104 4.136637 36 1 0 -2.742465 7.007125 8.933762 37 1 0 -1.027042 6.786706 10.475328 38 1 0 0.628491 5.773576 11.981773 39 1 0 3.192720 4.971335 8.629070 40 1 0 1.513642 5.968876 7.114991 41 1 0 1.952170 8.688745 2.391547 42 1 0 0.426750 10.856155 -0.972140 43 1 0 -1.595484 11.502499 0.395459 44 1 0 -0.928342 11.083141 4.832846 45 1 0 -0.246564 10.104546 6.141777 46 1 0 -0.475952 6.499784 3.616257 47 1 0 -2.249445 6.504238 3.627347 48 1 0 -1.371518 7.421335 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475584 3.882944 5.598868 2.841887 0.000000 6 N 5.959714 5.185598 6.211708 3.088255 1.352301 7 N 7.659713 5.342788 5.654921 4.489525 2.188467 8 N 2.551626 5.245107 7.422208 2.772582 4.368216 9 N 9.343157 12.665879 13.182594 9.019005 10.136190 10 C 7.239517 5.854307 6.192803 4.061817 2.083729 11 C 6.630856 4.036189 5.244417 3.802632 1.344331 12 C 4.115599 2.998295 5.823541 2.421510 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994128 5.875225 2.438096 3.848374 15 C 3.699396 3.806734 5.596521 2.956015 5.055243 16 C 1.735502 4.215463 7.167332 2.941680 4.272218 17 C 1.718857 6.326518 9.535127 4.993429 5.945017 18 C 2.540487 6.335484 8.796187 4.092159 5.346437 19 C 8.188874 11.555016 12.284588 7.989971 9.143612 20 C 3.985441 7.619117 9.500130 4.767172 6.045194 21 C 4.700884 8.698771 10.849467 6.083520 7.030376 22 C 6.073393 9.922637 11.649538 6.968635 7.932999 23 C 6.759392 10.193003 11.238587 6.773082 7.976184 24 C 6.291681 9.294155 9.942409 5.621182 7.122051 25 C 4.977406 7.978150 9.001764 4.486740 6.107256 26 C 5.270901 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651701 3.659314 28 C 7.588975 4.071502 1.345110 4.034665 4.673412 29 C 7.831939 3.614321 2.348999 4.945557 5.146968 30 C 6.918253 2.344078 3.605030 4.794922 4.710628 31 C 5.604859 1.357647 4.059144 3.681562 3.682014 32 H 8.023386 6.928566 6.845260 4.787926 3.125689 33 H 6.819182 3.438971 5.032938 4.289832 2.133997 34 H 4.132129 4.774888 5.743795 0.976401 3.217459 35 H 2.844803 2.275912 6.218300 3.354302 4.120775 36 H 2.454512 7.238906 10.613586 6.056395 6.873024 37 H 4.424732 8.703109 11.371353 6.582734 7.281346 38 H 6.770797 10.780610 12.695091 7.988255 8.778727 39 H 7.115419 9.737806 9.787256 5.808033 7.447805 40 H 4.918453 7.365601 7.997135 3.640576 5.614277 41 H 6.570812 4.507722 2.585552 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114443 43 H 7.352673 2.554186 4.505509 5.761390 5.438082 44 H 4.186780 2.294644 6.135002 3.358376 2.074482 45 H 3.531345 3.821046 6.767485 2.727200 2.041910 46 H 4.197103 4.643896 5.470878 2.616252 5.173626 47 H 3.436937 4.391512 6.571435 3.936280 5.960084 48 H 4.593333 3.476461 4.882471 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419203 0.000000 9 N 9.138675 11.217027 7.629186 0.000000 10 C 1.317411 1.358429 5.721554 9.899892 0.000000 11 C 2.201082 1.318472 5.658721 11.301896 2.086848 12 C 2.437045 3.602312 3.365570 10.023493 3.474633 13 C 3.303873 4.414911 2.970347 10.007215 4.296103 14 C 4.611633 5.898667 2.477255 10.047357 5.729754 15 C 5.740773 6.933432 3.180357 10.373121 6.783885 16 C 4.716228 6.434481 1.300156 8.886154 5.985924 17 C 6.047299 8.056269 2.302716 7.749959 7.359865 18 C 5.244114 7.367360 1.381575 6.857868 6.545392 19 C 8.212066 10.349603 6.489083 1.157180 9.059065 20 C 5.617453 7.852267 2.467263 5.384277 6.834034 21 C 6.519648 8.768032 3.729678 4.825833 7.691187 22 C 7.235666 9.480730 4.874558 3.504871 8.297494 23 C 7.158533 9.363093 5.087009 2.591484 8.126890 24 C 6.343821 8.507836 4.253809 3.506637 7.315509 25 C 5.520912 7.713482 2.875413 4.828102 6.628099 26 C 4.036653 4.379922 4.430532 11.347598 4.669414 27 C 4.412766 4.486471 5.193968 11.529016 4.795589 28 C 5.497105 5.065814 6.539953 12.845620 5.645960 29 C 6.187021 5.527424 7.208930 13.926432 6.320144 30 C 5.925674 5.437304 6.684401 13.786369 6.224652 31 C 4.917551 4.882554 5.358350 12.561320 5.447616 32 H 2.097936 2.150607 6.340527 9.595750 1.080922 33 H 3.229944 2.145012 6.156726 12.250658 3.146001 34 H 3.225617 5.004220 1.936113 8.158028 4.360074 35 H 5.091038 6.137950 3.317048 10.938856 6.149106 36 H 6.920461 8.950640 3.344905 7.700851 8.217625 37 H 6.888186 9.090852 4.065634 5.629528 8.084661 38 H 8.062850 10.287473 5.831198 3.485584 9.092101 39 H 6.602461 8.653072 4.894031 3.488953 7.453327 40 H 5.116657 7.203927 2.530378 5.641519 6.201860 41 H 4.204313 4.547543 4.946231 10.732405 4.596313 42 H 7.133402 6.252679 8.281698 14.929382 7.145002 43 H 6.718448 6.108090 7.438955 14.691267 6.991587 44 H 3.263191 3.959251 4.078596 10.953001 4.120611 45 H 2.518835 4.181066 2.755408 9.197165 3.744996 46 H 5.634514 6.954926 3.005707 9.655942 6.660070 47 H 6.637031 7.922929 3.472501 10.547998 7.742514 48 H 6.093253 6.951982 4.187383 11.338388 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894682 3.919094 2.561955 1.535120 0.000000 16 C 5.459870 2.976359 2.526768 1.506824 2.481730 17 C 7.235575 4.807734 4.826258 3.916739 4.666115 18 C 6.679405 4.390979 4.277585 3.673320 4.351208 19 C 10.347865 8.952929 8.929084 8.921612 9.276494 20 C 7.381917 5.363312 5.288547 4.937793 5.488793 21 C 8.360691 6.397247 6.525877 6.143971 6.774987 22 C 9.231985 7.472138 7.590706 7.341197 7.891808 23 C 9.231188 7.661807 7.625739 7.539916 7.941485 24 C 8.353652 6.824215 6.600973 6.600314 6.883940 25 C 7.386300 5.631991 5.349021 5.240462 5.573489 26 C 3.311768 2.515201 1.525466 2.537184 2.999012 27 C 3.726356 3.582285 2.535855 3.621213 3.663816 28 C 4.387833 4.717551 3.805883 4.764230 4.654446 29 C 4.697802 5.074806 4.347838 5.118539 5.095036 30 C 4.370283 4.385465 3.844169 4.417122 4.637818 31 C 3.680519 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222077 6.632730 7.633726 33 H 1.080404 2.863027 3.589615 4.877040 5.918830 34 H 4.372602 2.656771 1.930886 2.491871 3.088186 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159100 5.768785 5.885693 4.952571 5.662805 37 H 8.603250 6.548584 6.813761 6.306277 7.047977 38 H 10.065380 8.330686 8.550119 8.270618 8.869492 39 H 8.601548 7.280919 6.943135 7.076743 7.226792 40 H 6.842919 5.149011 4.636401 4.618223 4.802228 41 H 4.011844 3.827208 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058336 43 H 5.016726 5.061875 4.689567 5.088411 5.348851 44 H 2.727286 1.089853 2.184439 2.817564 4.228836 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067402 4.219743 2.781300 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541456 4.933465 3.763015 2.452834 2.418637 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869731 6.254623 5.764735 10.297676 6.772067 27 C 4.878536 7.245946 6.567121 10.543412 7.385565 28 C 6.128154 8.532914 7.915704 11.880049 8.763038 29 C 6.575904 8.988717 8.556736 12.921621 9.554519 30 C 5.869210 8.216296 7.963633 12.731320 9.095978 31 C 4.530112 6.858604 6.612027 11.486155 7.766588 32 H 6.769396 7.957490 7.055228 8.848973 7.132072 33 H 5.741946 7.651895 7.229654 11.266998 8.081221 34 H 2.453670 4.203959 3.189464 7.101994 3.792255 35 H 2.120113 4.265582 4.331562 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821014 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401659 39 H 6.183453 5.870697 4.631868 2.673201 3.401298 40 H 3.782031 4.021506 2.685943 4.591382 2.147494 41 H 4.901566 7.150111 6.297525 9.789720 6.929752 42 H 7.639266 10.054103 9.632430 13.940127 10.624542 43 H 6.509123 8.770626 8.658551 13.618188 9.865808 44 H 3.392228 5.164218 5.014751 9.866638 6.127704 45 H 2.565417 3.951426 3.545407 8.112964 4.480150 46 H 2.769608 4.794698 4.199910 8.596303 5.102741 47 H 2.685561 4.465653 4.390913 9.442392 5.585109 48 H 3.436812 5.699340 5.407592 10.257397 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036390 9.076669 9.033582 7.932804 6.724844 27 C 8.709857 9.618333 9.377317 8.163385 7.079411 28 C 10.089992 11.000040 10.736936 9.502266 8.441032 29 C 10.843783 11.852814 11.716166 10.537009 9.395269 30 C 10.318864 11.426589 11.451800 10.367506 9.138384 31 C 8.964735 10.094998 10.179229 9.145879 7.886351 32 H 7.897553 8.335280 8.060507 7.304398 6.809340 33 H 9.087446 10.043647 10.099979 9.205180 8.157549 34 H 5.115456 6.004629 5.847296 4.733879 3.548343 35 H 6.797512 8.066115 8.394969 7.543249 6.170645 36 H 2.929036 4.246051 5.260262 5.270394 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272961 9.067188 8.694534 7.427796 6.444715 42 H 11.920659 12.919039 12.754172 11.554678 10.434267 43 H 11.041193 12.201024 12.310006 11.272553 10.010964 44 H 7.082588 8.235378 8.546632 7.776946 6.547558 45 H 5.411761 6.506775 6.803273 6.090322 4.907068 46 H 6.456041 7.444760 7.324429 6.170474 4.939469 47 H 6.779977 7.937458 8.092181 7.129634 5.816523 48 H 7.837401 8.941965 8.944463 7.836947 6.554074 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631289 6.456313 7.219602 7.227896 33 H 3.152494 3.658015 4.063057 4.065648 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035739 4.987512 5.043777 4.091855 36 H 7.308858 8.321402 9.603040 10.028554 9.212128 37 H 8.334611 9.148329 10.513958 11.153633 10.504633 38 H 10.052100 10.639375 12.022749 12.845427 12.372756 39 H 8.157795 8.204739 9.491537 10.619066 10.590761 40 H 5.910566 6.148754 7.488555 8.492665 8.328203 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032633 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319629 3.649804 4.730406 5.436796 5.220576 47 H 4.009144 4.725438 5.636446 5.960558 5.409211 48 H 2.672755 3.194919 3.929407 4.240292 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435657 4.990308 4.953295 0.000000 35 H 2.825543 7.126420 4.792962 3.492462 0.000000 36 H 7.857266 8.765694 8.580895 5.244055 5.209956 37 H 9.128935 8.357974 9.264564 5.643335 6.806751 38 H 11.025904 9.087071 10.880682 7.026840 8.932867 39 H 9.444529 7.352950 9.478022 5.018037 8.082233 40 H 7.134426 6.451083 7.575038 2.764789 5.631662 41 H 3.363251 5.289466 4.212893 3.180144 4.519880 42 H 3.383837 8.000966 4.830049 6.932880 6.050253 43 H 2.132238 8.015216 4.114576 6.555059 4.560108 44 H 2.794210 5.157317 2.689428 3.641589 2.568128 45 H 4.096458 4.594618 3.789565 2.556014 3.026353 46 H 4.243852 7.403123 6.244648 2.663181 3.059891 47 H 4.431888 8.588538 6.842329 3.894744 2.516295 48 H 3.073295 7.889846 5.746782 3.763157 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282014 4.950821 4.296449 0.000000 40 H 4.743452 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822753 10.110528 7.366464 5.468173 42 H 11.089899 12.235949 13.916794 11.595901 9.511494 43 H 9.717333 11.142961 13.115231 11.548824 9.243363 44 H 6.059906 7.092721 9.040042 8.291480 6.109597 45 H 4.859910 5.513336 7.323154 6.660717 4.598830 46 H 5.802614 6.887153 8.469299 6.397156 4.059740 47 H 5.352944 6.961961 8.866387 7.548787 5.158595 48 H 6.692614 8.111356 9.929692 8.104550 5.718478 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770810 0.000000 46 H 3.491023 6.391106 6.054258 4.763602 4.407400 47 H 4.894163 6.874335 5.987935 4.915780 4.826604 48 H 3.557141 5.135886 4.550707 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794775351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000057 0.000008 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2646 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000247 0.000000057 -0.000000080 2 9 0.000000225 0.000000633 0.000000327 3 9 0.000000181 0.000000673 0.000000188 4 8 0.000000121 0.000000025 0.000000016 5 7 0.000000525 -0.000000205 0.000000811 6 7 -0.000000184 0.000000008 0.000000300 7 7 0.000000833 0.000000122 0.000000657 8 7 -0.000000045 0.000000097 -0.000000078 9 7 -0.000000322 -0.000001300 -0.000000411 10 6 0.000000047 -0.000000371 0.000000513 11 6 0.000000129 -0.000000156 0.000000502 12 6 0.000000295 0.000000379 0.000000360 13 6 -0.000000005 0.000000122 -0.000000001 14 6 -0.000000137 0.000000393 -0.000000208 15 6 -0.000000082 0.000000370 -0.000000299 16 6 0.000000142 -0.000000108 -0.000000087 17 6 -0.000000043 -0.000000335 -0.000000335 18 6 -0.000000243 -0.000000184 -0.000000263 19 6 -0.000000703 -0.000001005 -0.000000863 20 6 -0.000000276 -0.000000452 -0.000000461 21 6 -0.000000277 -0.000000743 -0.000000235 22 6 -0.000000346 -0.000000808 -0.000000348 23 6 -0.000000202 -0.000000952 -0.000000480 24 6 -0.000000250 -0.000000787 -0.000000356 25 6 -0.000000258 -0.000000448 -0.000000355 26 6 0.000000117 0.000000514 0.000000165 27 6 0.000000036 0.000000483 0.000000235 28 6 0.000000283 0.000000652 0.000000093 29 6 0.000000184 0.000000869 0.000000408 30 6 0.000000230 0.000000847 0.000000376 31 6 0.000000303 0.000000569 0.000000176 32 1 0.000000228 -0.000000399 0.000000582 33 1 0.000000310 0.000000313 0.000000530 34 1 0.000000002 -0.000000040 -0.000000027 35 1 0.000000089 0.000000382 0.000000091 36 1 -0.000000249 -0.000000280 -0.000000346 37 1 -0.000000199 -0.000000698 -0.000000276 38 1 -0.000000359 -0.000000986 -0.000000443 39 1 -0.000000395 -0.000000711 -0.000000518 40 1 -0.000000244 -0.000000416 -0.000000358 41 1 0.000000089 0.000000288 0.000000039 42 1 0.000000326 0.000001002 0.000000334 43 1 0.000000383 0.000000948 0.000000423 44 1 0.000000221 0.000000185 0.000000408 45 1 0.000000091 -0.000000087 0.000000156 46 1 -0.000000146 0.000000351 -0.000000322 47 1 -0.000000128 0.000000533 -0.000000355 48 1 -0.000000050 0.000000657 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000091 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 108 DE= -5.23D-11 DEPred=-6.49D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00174 0.00287 0.00375 0.00432 0.00644 Eigenvalues --- 0.00806 0.01011 0.01189 0.01606 0.01662 Eigenvalues --- 0.01826 0.01933 0.02012 0.02112 0.02129 Eigenvalues --- 0.02175 0.02188 0.02208 0.02218 0.02236 Eigenvalues --- 0.02236 0.02243 0.02256 0.02263 0.02275 Eigenvalues --- 0.02279 0.02300 0.02323 0.02376 0.02501 Eigenvalues --- 0.02560 0.02626 0.02796 0.03250 0.04395 Eigenvalues --- 0.04758 0.04936 0.05049 0.05408 0.05501 Eigenvalues --- 0.05620 0.06016 0.06642 0.06888 0.07264 Eigenvalues --- 0.07565 0.08428 0.08704 0.09461 0.12660 Eigenvalues --- 0.14538 0.15554 0.15737 0.15933 0.15968 Eigenvalues --- 0.15994 0.15998 0.16000 0.16005 0.16015 Eigenvalues --- 0.16027 0.16051 0.16246 0.17388 0.18025 Eigenvalues --- 0.19084 0.19319 0.21133 0.21976 0.22050 Eigenvalues --- 0.22820 0.23158 0.23287 0.23544 0.23690 Eigenvalues --- 0.24152 0.24624 0.24886 0.24980 0.25066 Eigenvalues --- 0.25100 0.25518 0.25926 0.26410 0.26704 Eigenvalues --- 0.28645 0.29452 0.30092 0.30340 0.31519 Eigenvalues --- 0.33136 0.33333 0.34179 0.34553 0.34669 Eigenvalues --- 0.34742 0.34954 0.35037 0.35459 0.35530 Eigenvalues --- 0.35546 0.35575 0.35601 0.35608 0.35769 Eigenvalues --- 0.35972 0.35997 0.36212 0.36300 0.38378 Eigenvalues --- 0.39388 0.40176 0.40972 0.42550 0.42845 Eigenvalues --- 0.43383 0.43621 0.45243 0.46092 0.46404 Eigenvalues --- 0.47163 0.47383 0.47483 0.47993 0.48353 Eigenvalues --- 0.48546 0.49121 0.50897 0.51468 0.52003 Eigenvalues --- 0.52880 0.53773 0.55475 0.57918 0.61178 Eigenvalues --- 0.64892 0.67004 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.48330966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25742 0.74258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89947 A17 1.85538 0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 0.00000 -0.00000 0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 0.00000 1.93333 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0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A58 2.09527 0.00000 -0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 -0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 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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 0.000050 0.000004 NO Predicted change in Energy=-4.320585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976159 7.927208 6.670256 2 9 0 -1.999781 10.814004 2.821653 3 9 0 2.357971 9.390868 -0.063541 4 8 0 1.085900 8.421946 4.459193 5 7 0 1.126930 11.191988 5.092806 6 7 0 2.131392 10.913669 5.954382 7 7 0 2.718955 12.602242 4.577025 8 7 0 -0.490012 7.382042 6.489531 9 7 0 3.765277 4.253838 11.995104 10 6 0 3.058279 11.782515 5.605731 11 6 0 1.499104 12.197899 4.282339 12 6 0 -0.103093 10.428066 5.111496 13 6 0 -0.055691 9.191849 4.174605 14 6 0 -1.349067 8.335760 4.370745 15 6 0 -1.361842 7.112879 3.442848 16 6 0 -1.474893 7.878235 5.800905 17 6 0 -2.192362 7.231985 8.032899 18 6 0 -0.872899 7.015615 7.765414 19 6 0 2.983674 4.723289 11.282519 20 6 0 0.122260 6.433589 8.683373 21 6 0 -0.113970 6.374930 10.060922 22 6 0 0.817845 5.813070 10.915495 23 6 0 2.013651 5.304276 10.400057 24 6 0 2.264839 5.365371 9.026993 25 6 0 1.323997 5.926402 8.180231 26 6 0 0.064267 9.651575 2.725017 27 6 0 1.173741 9.302381 1.959466 28 6 0 1.274960 9.743792 0.651897 29 6 0 0.308087 10.531855 0.054443 30 6 0 -0.803976 10.887765 0.806880 31 6 0 -0.902308 10.445342 2.112536 32 1 0 4.010772 11.832187 6.114339 33 1 0 0.857208 12.599546 3.511676 34 1 0 0.928647 7.988713 5.319971 35 1 0 -2.207882 8.968123 4.136649 36 1 0 -2.742489 7.007044 8.933731 37 1 0 -1.027092 6.786621 10.475310 38 1 0 0.628459 5.773537 11.981763 39 1 0 3.192785 4.971480 8.629091 40 1 0 1.513690 5.968974 7.115002 41 1 0 1.952147 8.688723 2.391530 42 1 0 0.426742 10.856177 -0.972135 43 1 0 -1.595480 11.502537 0.395477 44 1 0 -0.928320 11.083148 4.832845 45 1 0 -0.246570 10.104535 6.141776 46 1 0 -0.475998 6.499790 3.616223 47 1 0 -2.249490 6.504263 3.627331 48 1 0 -1.371567 7.421364 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909037 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651224 4.233781 4.797093 0.000000 5 N 5.475625 3.882953 5.598876 2.841880 0.000000 6 N 5.959739 5.185606 6.211736 3.088256 1.352301 7 N 7.659757 5.342808 5.654917 4.489502 2.188467 8 N 2.551626 5.245101 7.422206 2.772574 4.368183 9 N 9.343159 12.665855 13.182584 9.018988 10.136100 10 C 7.239547 5.854321 6.192823 4.061804 2.083728 11 C 6.630907 4.036207 5.244402 3.802609 1.344331 12 C 4.115644 2.998292 5.823541 2.421512 1.448061 13 C 4.044344 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994129 5.875226 2.438096 3.848372 15 C 3.699367 3.806728 5.596518 2.956020 5.055243 16 C 1.735503 4.215470 7.167331 2.941678 4.272218 17 C 1.718857 6.326534 9.535127 4.993434 5.945037 18 C 2.540488 6.335487 8.796186 4.092158 5.346423 19 C 8.188875 11.554994 12.284579 7.989956 9.143528 20 C 3.985441 7.619111 9.500127 4.767165 6.045155 21 C 4.700884 8.698774 10.849476 6.083529 7.030367 22 C 6.073393 9.922632 11.649544 6.968639 7.932969 23 C 6.759393 10.192986 11.238581 6.773069 7.976111 24 C 6.291683 9.294128 9.942389 5.621151 7.121947 25 C 4.977408 7.978128 9.001746 4.486709 6.107162 26 C 5.270915 2.370839 3.620097 2.358620 3.018037 27 C 6.426843 3.619339 2.345802 2.651701 3.659320 28 C 7.588980 4.071501 1.345110 4.034665 4.673420 29 C 7.831950 3.614321 2.348999 4.945557 5.146978 30 C 6.918269 2.344078 3.605030 4.794922 4.710638 31 C 5.604879 1.357647 4.059144 3.681562 3.682023 32 H 8.023410 6.928580 6.845290 4.787915 3.125689 33 H 6.819242 3.438994 5.032900 4.289805 2.133997 34 H 4.132137 4.774888 5.743798 0.976401 3.217435 35 H 2.844806 2.275916 6.218305 3.354302 4.120774 36 H 2.454510 7.238926 10.613586 6.056401 6.873053 37 H 4.424730 8.703126 11.371374 6.582757 7.281375 38 H 6.770796 10.780611 12.695104 7.988266 8.778714 39 H 7.115422 9.737770 9.787224 5.807988 7.447670 40 H 4.918458 7.365571 7.997103 3.640522 5.614155 41 H 6.570814 4.507722 2.585552 2.257606 3.774150 42 H 8.863675 4.503623 2.588884 5.988263 6.114453 43 H 7.352693 2.554186 4.505509 5.761391 5.438093 44 H 4.186846 2.294637 6.134991 3.358376 2.074482 45 H 3.531387 3.821035 6.767490 2.727208 2.041910 46 H 4.197076 4.643889 5.470867 2.616258 5.173625 47 H 3.436890 4.391508 6.571433 3.936283 5.960083 48 H 4.593307 3.476450 4.882473 3.361012 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430634 6.419161 0.000000 9 N 9.138558 11.216886 7.629186 0.000000 10 C 1.317411 1.358429 5.721506 9.899743 0.000000 11 C 2.201082 1.318472 5.658688 11.301787 2.086848 12 C 2.437045 3.602312 3.365552 10.023444 3.474633 13 C 3.303876 4.414905 2.970339 10.007195 4.296101 14 C 4.611628 5.898663 2.477258 10.047361 5.729748 15 C 5.740775 6.933424 3.180380 10.373165 6.783881 16 C 4.716217 6.434476 1.300155 8.886154 5.985912 17 C 6.047303 8.056287 2.302716 7.749961 7.359871 18 C 5.244084 7.367336 1.381575 6.857869 6.545359 19 C 8.211956 10.349474 6.489083 1.157180 9.058927 20 C 5.617394 7.852209 2.467263 5.384278 6.833966 21 C 6.519621 8.768010 3.729681 4.825832 7.691155 22 C 7.235616 9.480678 4.874559 3.504870 8.297434 23 C 7.158434 9.362984 5.087009 2.591484 8.126770 24 C 6.343685 8.507686 4.253808 3.506637 7.315348 25 C 5.520790 7.713355 2.875411 4.828102 6.627960 26 C 4.036667 4.379924 4.430527 11.347579 4.669425 27 C 4.412788 4.486467 5.193964 11.529001 4.795602 28 C 5.497130 5.065816 6.539950 12.845607 5.645980 29 C 6.187044 5.527435 7.208928 13.926416 6.320167 30 C 5.925692 5.437322 6.684398 13.786349 6.224674 31 C 4.917565 4.882568 5.358346 12.561299 5.447632 32 H 2.097935 2.150607 6.340474 9.595574 1.080922 33 H 3.229944 2.145013 6.156701 12.250562 3.146001 34 H 3.225591 5.004180 1.936107 8.158012 4.360037 35 H 5.091031 6.137953 3.317044 10.938850 6.149102 36 H 6.920472 8.950669 3.344905 7.700855 8.217640 37 H 6.888202 9.090879 4.065639 5.629527 8.084677 38 H 8.062821 10.287445 5.831199 3.485584 9.092064 39 H 6.602290 8.652877 4.894029 3.488954 7.453120 40 H 5.116502 7.203765 2.530375 5.641518 6.201686 41 H 4.204334 4.547528 4.946227 10.732394 4.596321 42 H 7.133427 6.252692 8.281697 14.929367 7.145027 43 H 6.718464 6.108113 7.438953 14.691245 6.991610 44 H 3.263189 3.959255 4.078591 10.952958 4.120611 45 H 2.518832 4.181067 2.755388 9.197120 3.744995 46 H 5.634518 6.954910 3.005738 9.656001 6.660063 47 H 6.637028 7.922923 3.472527 10.548054 7.742508 48 H 6.093261 6.951980 4.187403 11.338433 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386050 1.551852 0.000000 14 C 4.799585 2.545370 1.563387 0.000000 15 C 5.894675 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976366 2.526770 1.506824 2.481730 17 C 7.235601 4.807762 4.826268 3.916739 4.666104 18 C 6.679392 4.390980 4.277585 3.673323 4.351219 19 C 10.347766 8.952884 8.929065 8.921615 9.276535 20 C 7.381874 5.363295 5.288540 4.937795 5.488816 21 C 8.360681 6.397253 6.525883 6.143975 6.775002 22 C 9.231950 7.472129 7.590705 7.341201 7.891831 23 C 9.231104 7.661769 7.625723 7.539919 7.941522 24 C 8.353533 6.824155 6.600943 6.600316 6.883987 25 C 7.386197 5.631936 5.348993 5.240464 5.573533 26 C 3.311763 2.515200 1.525466 2.537184 2.999008 27 C 3.726342 3.582285 2.535855 3.621213 3.663813 28 C 4.387823 4.717550 3.805883 4.764231 4.654442 29 C 4.697801 5.074804 4.347838 5.118541 5.095032 30 C 4.370291 4.385462 3.844169 4.417124 4.637813 31 C 3.680528 3.103676 2.557369 3.122409 3.617487 32 H 3.130247 4.461069 5.222076 6.632722 7.633723 33 H 1.080404 2.863028 3.589605 4.877040 5.918821 34 H 4.372568 2.656763 1.930886 2.491877 3.088207 35 H 4.918783 2.740784 2.164121 1.091901 2.153851 36 H 8.159137 5.768819 5.885705 4.952570 5.662789 37 H 8.603283 6.548618 6.813782 6.306284 7.047981 38 H 10.065365 8.330689 8.550125 8.270623 8.869511 39 H 8.601392 7.280838 6.943093 7.076744 7.226848 40 H 6.842784 5.148934 4.636357 4.618225 4.802283 41 H 4.011823 3.827210 2.732015 3.865215 3.817208 42 H 5.528081 6.121648 5.430623 6.168660 6.058332 43 H 5.016740 5.061872 4.689567 5.088413 5.348846 44 H 2.727290 1.089852 2.184439 2.817571 4.228838 45 H 3.299554 1.089373 2.176968 2.735071 4.180676 46 H 6.067387 4.219745 2.781300 2.168487 1.091173 47 H 6.848247 4.712324 3.512176 2.172051 1.091955 48 H 5.883341 4.245270 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159884 3.753803 2.486928 3.718359 1.398057 26 C 3.869733 6.254631 5.764735 10.297659 6.772061 27 C 4.878535 7.245949 6.567120 10.543399 7.385561 28 C 6.128154 8.532917 7.915704 11.880037 8.763034 29 C 6.575906 8.988724 8.556737 12.921606 9.554515 30 C 5.869215 8.216307 7.963636 12.731303 9.095974 31 C 4.530116 6.858615 6.612029 11.486137 7.766583 32 H 6.769379 7.957487 7.055186 8.848810 7.131993 33 H 5.741954 7.651931 7.229650 11.266911 8.081190 34 H 2.453672 4.203964 3.189464 7.101979 3.792248 35 H 2.120113 4.265581 4.331559 9.799711 5.703168 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821018 2.742549 2.723922 4.582049 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870701 4.631869 2.673202 3.401298 40 H 3.782031 4.021511 2.685945 4.591381 2.147495 41 H 4.901564 7.150111 6.297523 9.789709 6.929748 42 H 7.639268 10.054109 9.632432 13.940114 10.624539 43 H 6.509128 8.770638 8.658554 13.618169 9.865804 44 H 3.392248 5.164262 5.014764 9.866600 6.127698 45 H 2.565420 3.951455 3.545407 8.112923 4.480133 46 H 2.769609 4.794689 4.199927 8.596358 5.102774 47 H 2.685558 4.465632 4.390924 9.442445 5.585137 48 H 3.436812 5.699330 5.407602 10.257439 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076670 9.033568 7.932778 6.724820 27 C 8.709865 9.618337 9.377306 8.163362 7.079388 28 C 10.090000 11.000044 10.736927 9.502244 8.441012 29 C 10.843790 11.852816 11.716155 10.536987 9.395250 30 C 10.318870 11.426589 11.451787 10.367483 9.138364 31 C 8.964740 10.094997 10.179214 9.145853 7.886329 32 H 7.897510 8.335205 8.060366 7.304214 6.809183 33 H 9.087445 10.043622 10.099907 9.205076 8.157460 34 H 5.115463 6.004630 5.847283 4.733850 3.548312 35 H 6.797509 8.066111 8.394963 7.543243 6.170640 36 H 2.929034 4.246050 5.260267 5.270401 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272971 9.067194 8.694526 7.427773 6.444692 42 H 11.920666 12.919042 12.754162 11.554657 10.434250 43 H 11.041197 12.201022 12.309992 11.272530 10.010945 44 H 7.082603 8.235377 8.546602 7.776896 6.547515 45 H 5.411768 6.506769 6.803238 6.090265 4.907013 46 H 6.456066 7.444795 7.324480 6.170536 4.939527 47 H 6.779989 7.937482 8.092228 7.129697 5.816582 48 H 7.837417 8.941988 8.944500 7.836993 6.554115 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640698 5.631308 6.456341 7.219632 7.227921 33 H 3.152478 3.657984 4.063026 4.065629 3.606334 34 H 3.200945 3.616461 4.999115 5.880345 5.636885 35 H 2.760883 4.035744 4.987518 5.043785 4.091862 36 H 7.308868 8.321406 9.603043 10.028562 9.212140 37 H 8.334631 9.148350 10.513978 11.153652 10.504651 38 H 10.052107 10.639385 12.022760 12.845435 12.372761 39 H 8.157757 8.204702 9.491503 10.619032 10.590727 40 H 5.910529 6.148717 7.488522 8.492636 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980715 4.912091 4.966463 4.032620 45 H 3.460641 4.489148 5.708236 6.127469 5.420817 46 H 3.319621 3.649794 4.730394 5.436784 5.220566 47 H 4.009142 4.725437 5.636444 5.960557 5.409210 48 H 2.672753 3.194921 3.929407 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486611 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990272 4.953263 0.000000 35 H 2.825550 7.126414 4.792974 3.492465 0.000000 36 H 7.857280 8.765700 8.580942 5.244060 5.209955 37 H 9.128954 8.357983 9.264604 5.643355 6.806750 38 H 11.025908 9.087021 10.880676 7.026848 8.932863 39 H 9.444492 7.352713 9.477882 5.017996 8.082227 40 H 7.134395 6.450892 7.574920 2.764734 5.631659 41 H 3.363252 5.289482 4.212856 3.180147 4.519883 42 H 3.383837 8.000999 4.830030 6.932882 6.050261 43 H 2.132238 8.015242 4.114584 6.555060 4.560116 44 H 2.794200 5.157316 2.689435 3.641585 2.568131 45 H 4.096451 4.594616 3.789569 2.556012 3.026336 46 H 4.243842 7.403117 6.244629 2.663207 3.059891 47 H 4.431886 8.588531 6.842326 3.894762 2.516296 48 H 3.073287 7.889852 5.746771 3.763180 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.709069 2.456947 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471197 0.000000 41 H 8.226058 8.822775 10.110541 7.366427 5.468132 42 H 11.089906 12.235968 13.916803 11.595870 9.511467 43 H 9.717348 11.142978 13.115234 11.548791 9.243336 44 H 6.059958 7.092765 9.040053 8.291409 6.109536 45 H 4.859945 5.513373 7.323160 6.660642 4.598755 46 H 5.802600 6.887165 8.469328 6.397228 4.059812 47 H 5.352916 6.961953 8.866402 7.548865 5.158673 48 H 6.692599 8.111361 9.929712 8.104605 5.718530 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965358 4.506797 0.000000 45 H 4.572004 7.185126 6.065799 1.770810 0.000000 46 H 3.491015 6.391094 6.054248 4.763605 4.407407 47 H 4.894162 6.874334 5.987934 4.915785 4.826601 48 H 3.557147 5.135882 4.550698 4.420695 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724364 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4806220371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000031 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000149 -0.000000208 2 9 0.000000172 0.000000611 0.000000303 3 9 0.000000090 0.000000724 0.000000246 4 8 -0.000000176 0.000000326 -0.000000138 5 7 0.000000370 0.000000084 0.000000155 6 7 0.000000188 -0.000000467 0.000000390 7 7 -0.000000043 -0.000000153 0.000000441 8 7 -0.000000022 -0.000000303 -0.000000124 9 7 -0.000000390 -0.000001405 -0.000000521 10 6 0.000000382 -0.000000123 0.000000792 11 6 0.000000429 0.000000420 0.000000608 12 6 -0.000000020 0.000000144 0.000000330 13 6 0.000000313 0.000000020 0.000000124 14 6 -0.000000057 0.000000213 -0.000000089 15 6 0.000000025 0.000000422 -0.000000294 16 6 -0.000000321 0.000000291 -0.000000197 17 6 -0.000000111 -0.000000170 -0.000000155 18 6 -0.000000158 -0.000000229 -0.000000319 19 6 -0.000000597 -0.000000947 -0.000000700 20 6 -0.000000189 -0.000000507 -0.000000307 21 6 -0.000000240 -0.000000625 -0.000000340 22 6 -0.000000244 -0.000000951 -0.000000378 23 6 -0.000000344 -0.000000940 -0.000000405 24 6 -0.000000274 -0.000000741 -0.000000381 25 6 -0.000000355 -0.000000493 -0.000000383 26 6 0.000000207 0.000000399 0.000000207 27 6 0.000000032 0.000000549 0.000000167 28 6 0.000000329 0.000000651 0.000000077 29 6 0.000000259 0.000000791 0.000000391 30 6 0.000000231 0.000000837 0.000000307 31 6 0.000000279 0.000000584 0.000000272 32 1 0.000000293 -0.000000423 0.000000608 33 1 0.000000451 0.000000132 0.000000814 34 1 -0.000000069 -0.000000055 -0.000000053 35 1 0.000000092 0.000000361 0.000000021 36 1 -0.000000197 -0.000000291 -0.000000271 37 1 -0.000000254 -0.000000634 -0.000000330 38 1 -0.000000339 -0.000001035 -0.000000460 39 1 -0.000000380 -0.000000738 -0.000000493 40 1 -0.000000258 -0.000000346 -0.000000385 41 1 0.000000094 0.000000336 0.000000079 42 1 0.000000323 0.000000986 0.000000350 43 1 0.000000341 0.000000928 0.000000409 44 1 0.000000264 0.000000169 0.000000459 45 1 0.000000161 -0.000000045 0.000000235 46 1 -0.000000156 0.000000357 -0.000000333 47 1 -0.000000149 0.000000497 -0.000000357 48 1 -0.000000039 0.000000638 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001405 RMS 0.000000423 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 0.000000077 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 109 DE= 7.73D-12 DEPred=-4.32D-11 R=-1.79D-01 Trust test=-1.79D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00383 0.00469 0.00664 Eigenvalues --- 0.00812 0.01014 0.01200 0.01600 0.01662 Eigenvalues --- 0.01828 0.01942 0.02004 0.02118 0.02131 Eigenvalues --- 0.02176 0.02189 0.02207 0.02223 0.02236 Eigenvalues --- 0.02239 0.02243 0.02257 0.02263 0.02275 Eigenvalues --- 0.02283 0.02301 0.02324 0.02378 0.02501 Eigenvalues --- 0.02546 0.02645 0.02787 0.03250 0.04406 Eigenvalues --- 0.04774 0.04965 0.05036 0.05396 0.05509 Eigenvalues --- 0.05618 0.06025 0.06640 0.06849 0.06992 Eigenvalues --- 0.07572 0.08438 0.08700 0.09460 0.12585 Eigenvalues --- 0.14526 0.15665 0.15750 0.15954 0.15974 Eigenvalues --- 0.15995 0.15999 0.16000 0.16005 0.16015 Eigenvalues --- 0.16028 0.16063 0.16259 0.17384 0.17977 Eigenvalues --- 0.19145 0.19371 0.21136 0.21987 0.22148 Eigenvalues --- 0.22894 0.23149 0.23264 0.23578 0.23786 Eigenvalues --- 0.24146 0.24614 0.24903 0.24988 0.25029 Eigenvalues --- 0.25107 0.25518 0.25924 0.26359 0.27006 Eigenvalues --- 0.28585 0.29432 0.30181 0.30331 0.31474 Eigenvalues --- 0.33034 0.33318 0.34238 0.34553 0.34666 Eigenvalues --- 0.34744 0.34957 0.35031 0.35453 0.35530 Eigenvalues --- 0.35540 0.35576 0.35603 0.35608 0.35769 Eigenvalues --- 0.35983 0.35993 0.36196 0.36331 0.38409 Eigenvalues --- 0.39407 0.40121 0.40991 0.42546 0.42826 Eigenvalues --- 0.43395 0.43710 0.45094 0.46093 0.46363 Eigenvalues --- 0.47175 0.47372 0.47465 0.47896 0.48314 Eigenvalues --- 0.48528 0.48930 0.50717 0.51424 0.52159 Eigenvalues --- 0.52882 0.53799 0.55421 0.57842 0.61084 Eigenvalues --- 0.65205 0.66978 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.59726611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48244308D-03 Quartic linear search produced a step of -0.56772. Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 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-3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.160128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927228 6.670262 2 9 0 -1.999789 10.813989 2.821645 3 9 0 2.357985 9.390885 -0.063533 4 8 0 1.085906 8.421960 4.459200 5 7 0 1.126914 11.192001 5.092807 6 7 0 2.131369 10.913696 5.954395 7 7 0 2.718932 12.602264 4.577031 8 7 0 -0.490008 7.382034 6.489527 9 7 0 3.765266 4.253800 11.995093 10 6 0 3.058253 11.782548 5.605747 11 6 0 1.499087 12.197910 4.282337 12 6 0 -0.103104 10.428071 5.111495 13 6 0 -0.055690 9.191852 4.174606 14 6 0 -1.349060 8.335753 4.370742 15 6 0 -1.361819 7.112869 3.442849 16 6 0 -1.474888 7.878234 5.800903 17 6 0 -2.192352 7.232004 8.032905 18 6 0 -0.872893 7.015619 7.765414 19 6 0 2.983666 4.723259 11.282510 20 6 0 0.122263 6.433586 8.683372 21 6 0 -0.113940 6.374982 10.060927 22 6 0 0.817872 5.813114 10.915498 23 6 0 2.013647 5.304255 10.400051 24 6 0 2.264808 5.365296 9.026979 25 6 0 1.323969 5.926335 8.180220 26 6 0 0.064270 9.651577 2.725017 27 6 0 1.173749 9.302391 1.959471 28 6 0 1.274968 9.743800 0.651902 29 6 0 0.308091 10.531855 0.054443 30 6 0 -0.803977 10.887756 0.806876 31 6 0 -0.902310 10.445335 2.112532 32 1 0 4.010741 11.832231 6.114364 33 1 0 0.857195 12.599546 3.511665 34 1 0 0.928651 7.988719 5.319974 35 1 0 -2.207879 8.968108 4.136638 36 1 0 -2.742476 7.007072 8.933741 37 1 0 -1.027036 6.786725 10.475320 38 1 0 0.628508 5.773624 11.981772 39 1 0 3.192729 4.971354 8.629070 40 1 0 1.513640 5.968867 7.114985 41 1 0 1.952158 8.688740 2.391539 42 1 0 0.426746 10.856176 -0.972135 43 1 0 -1.595485 11.502520 0.395468 44 1 0 -0.928335 11.083146 4.832842 45 1 0 -0.246580 10.104539 6.141775 46 1 0 -0.475971 6.499787 3.616233 47 1 0 -2.249463 6.504247 3.627328 48 1 0 -1.371538 7.421351 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233781 4.797094 0.000000 5 N 5.475603 3.882955 5.598874 2.841877 0.000000 6 N 5.959714 5.185608 6.211744 3.088260 1.352301 7 N 7.659734 5.342812 5.654916 4.489499 2.188467 8 N 2.551626 5.245103 7.422205 2.772576 4.368193 9 N 9.343157 12.665863 13.182585 9.018992 10.136128 10 C 7.239522 5.854324 6.192831 4.061807 2.083728 11 C 6.630885 4.036210 5.244395 3.802604 1.344332 12 C 4.115623 2.998293 5.823541 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498447 14 C 2.846419 2.994128 5.875225 2.438097 3.848373 15 C 3.699383 3.806730 5.596517 2.956019 5.055242 16 C 1.735502 4.215467 7.167331 2.941679 4.272216 17 C 1.718857 6.326526 9.535127 4.993430 5.945021 18 C 2.540487 6.335484 8.796185 4.092156 5.346421 19 C 8.188873 11.555001 12.284579 7.989959 9.143554 20 C 3.985440 7.619112 9.500126 4.767166 6.045163 21 C 4.700885 8.698759 10.849459 6.083510 7.030334 22 C 6.073394 9.922622 11.649528 6.968623 7.932948 23 C 6.759392 10.192991 11.238580 6.773072 7.976132 24 C 6.291680 9.294149 9.942406 5.621175 7.122008 25 C 4.977405 7.978148 9.001763 4.486737 6.107224 26 C 5.270908 2.370839 3.620097 2.358620 3.018037 27 C 6.426840 3.619339 2.345802 2.651701 3.659319 28 C 7.588978 4.071502 1.345110 4.034666 4.673419 29 C 7.831945 3.614321 2.348999 4.945557 5.146978 30 C 6.918262 2.344078 3.605030 4.794923 4.710639 31 C 5.604870 1.357647 4.059144 3.681562 3.682024 32 H 8.023384 6.928584 6.845303 4.787919 3.125689 33 H 6.819223 3.438996 5.032883 4.289796 2.133997 34 H 4.132132 4.774888 5.743797 0.976401 3.217441 35 H 2.844805 2.275915 6.218303 3.354302 4.120777 36 H 2.454512 7.238917 10.613585 6.056396 6.873033 37 H 4.424732 8.703094 11.371343 6.582722 7.281305 38 H 6.770798 10.780592 12.695079 7.988241 8.778671 39 H 7.115418 9.737803 9.787256 5.808029 7.447764 40 H 4.918451 7.365606 7.997139 3.640579 5.614258 41 H 6.570812 4.507722 2.585552 2.257606 3.774148 42 H 8.863670 4.503623 2.588884 5.988263 6.114453 43 H 7.352685 2.554187 4.505509 5.761391 5.438094 44 H 4.186821 2.294639 6.134992 3.358376 2.074483 45 H 3.531363 3.821036 6.767489 2.727206 2.041909 46 H 4.197091 4.643892 5.470871 2.616257 5.173624 47 H 3.436916 4.391508 6.571431 3.936283 5.960083 48 H 4.593322 3.476453 4.882470 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430646 6.419169 0.000000 9 N 9.138592 11.216921 7.629186 0.000000 10 C 1.317411 1.358429 5.721516 9.899781 0.000000 11 C 2.201082 1.318472 5.658696 11.301816 2.086848 12 C 2.437044 3.602313 3.365562 10.023464 3.474632 13 C 3.303880 4.414904 2.970342 10.007201 4.296104 14 C 4.611631 5.898664 2.477256 10.047358 5.729751 15 C 5.740777 6.933423 3.180369 10.373146 6.783883 16 C 4.716215 6.434474 1.300156 8.886154 5.985910 17 C 6.047282 8.056269 2.302716 7.749958 7.359850 18 C 5.244081 7.367333 1.381575 6.857868 6.545356 19 C 8.211987 10.349505 6.489082 1.157180 9.058960 20 C 5.617402 7.852217 2.467263 5.384277 6.833974 21 C 6.519581 8.767971 3.729676 4.825832 7.691112 22 C 7.235590 9.480651 4.874555 3.504870 8.297404 23 C 7.158460 9.363008 5.087008 2.591483 8.126797 24 C 6.343763 8.507759 4.253811 3.506637 7.315430 25 C 5.520866 7.713424 2.875416 4.828102 6.628037 26 C 4.036673 4.379925 4.430528 11.347585 4.669430 27 C 4.412795 4.486466 5.193964 11.529005 4.795609 28 C 5.497137 5.065816 6.539950 12.845610 5.645988 29 C 6.187050 5.527437 7.208928 13.926420 6.320175 30 C 5.925697 5.437325 6.684399 13.786355 6.224680 31 C 4.917569 4.882571 5.358347 12.561305 5.447637 32 H 2.097935 2.150607 6.340484 9.595617 1.080922 33 H 3.229944 2.145013 6.156707 12.250588 3.146001 34 H 3.225603 5.004185 1.936108 8.158016 4.360047 35 H 5.091034 6.137957 3.317046 10.938852 6.149106 36 H 6.920447 8.950646 3.344905 7.700850 8.217613 37 H 6.888119 9.090797 4.065630 5.629528 8.084589 38 H 8.062767 10.287390 5.831194 3.485583 9.092003 39 H 6.602408 8.652993 4.894035 3.488954 7.453249 40 H 5.116629 7.203880 2.530385 5.641519 6.201815 41 H 4.204342 4.547526 4.946227 10.732396 4.596328 42 H 7.133433 6.252695 8.281696 14.929370 7.145035 43 H 6.718469 6.108118 7.438954 14.691252 6.991616 44 H 3.263187 3.959257 4.078598 10.952977 4.120610 45 H 2.518827 4.181066 2.755399 9.197141 3.744992 46 H 5.634520 6.954909 3.005724 9.655975 6.660065 47 H 6.637031 7.922923 3.472517 10.548032 7.742510 48 H 6.093263 6.951978 4.187393 11.338412 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386048 1.551852 0.000000 14 C 4.799585 2.545372 1.563388 0.000000 15 C 5.894673 3.919096 2.561955 1.535120 0.000000 16 C 5.459869 2.976364 2.526769 1.506824 2.481731 17 C 7.235586 4.807747 4.826262 3.916739 4.666112 18 C 6.679390 4.390978 4.277583 3.673321 4.351215 19 C 10.347792 8.952902 8.929071 8.921612 9.276517 20 C 7.381882 5.363301 5.288541 4.937794 5.488807 21 C 8.360648 6.397227 6.525865 6.143969 6.775001 22 C 9.231928 7.472113 7.590692 7.341195 7.891825 23 C 9.231125 7.661784 7.625728 7.539917 7.941506 24 C 8.353596 6.824200 6.600967 6.600318 6.883962 25 C 7.386258 5.631983 5.349018 5.240467 5.573509 26 C 3.311761 2.515200 1.525466 2.537184 2.999008 27 C 3.726337 3.582285 2.535855 3.621212 3.663812 28 C 4.387818 4.717551 3.805883 4.764231 4.654442 29 C 4.697798 5.074804 4.347838 5.118540 5.095033 30 C 4.370291 4.385463 3.844169 4.417123 4.637814 31 C 3.680528 3.103677 2.557369 3.122408 3.617488 32 H 3.130247 4.461068 5.222079 6.632725 7.633726 33 H 1.080404 2.863029 3.589599 4.877038 5.918816 34 H 4.372571 2.656768 1.930886 2.491875 3.088197 35 H 4.918786 2.740788 2.164122 1.091901 2.153851 36 H 8.159118 5.768802 5.885699 4.952571 5.662800 37 H 8.603212 6.548562 6.813747 6.306272 7.047986 38 H 10.065319 8.330657 8.550102 8.270615 8.869509 39 H 8.601489 7.280907 6.943131 7.076749 7.226816 40 H 6.842885 5.149013 4.636405 4.618232 4.802248 41 H 4.011816 3.827210 2.732015 3.865214 3.817206 42 H 5.528078 6.121648 5.430623 6.168659 6.058333 43 H 5.016741 5.061872 4.689567 5.088412 5.348848 44 H 2.727294 1.089852 2.184440 2.817573 4.228840 45 H 3.299555 1.089373 2.176968 2.735073 4.180676 46 H 6.067385 4.219746 2.781301 2.168488 1.091173 47 H 6.848246 4.712325 3.512176 2.172051 1.091955 48 H 5.883337 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718024 3.027731 2.501161 3.716937 1.398887 22 C 5.973320 4.402732 3.771967 2.452171 2.418935 23 C 6.320396 5.197117 4.266402 1.434304 2.792796 24 C 5.541457 4.933463 3.763015 2.452833 2.418638 25 C 4.159887 3.753797 2.486927 3.718359 1.398057 26 C 3.869732 6.254626 5.764733 10.297664 6.772062 27 C 4.878535 7.245947 6.567118 10.543401 7.385561 28 C 6.128154 8.532915 7.915702 11.880039 8.763034 29 C 6.575905 8.988720 8.556735 12.921609 9.554515 30 C 5.869213 8.216302 7.963633 12.731307 9.095974 31 C 4.530114 6.858609 6.612026 11.486142 7.766583 32 H 6.769378 7.957465 7.055182 8.848847 7.132000 33 H 5.741952 7.651918 7.229649 11.266934 8.081196 34 H 2.453671 4.203959 3.189461 7.101983 3.792248 35 H 2.120113 4.265582 4.331560 9.799713 5.703170 36 H 3.490039 1.079229 2.204632 6.597062 2.932286 37 H 4.821010 2.742558 2.723921 4.582050 2.157933 38 H 6.859796 5.067315 4.644829 2.671891 3.401658 39 H 6.183456 5.870694 4.631868 2.673201 3.401298 40 H 3.782036 4.021501 2.685943 4.591381 2.147494 41 H 4.901564 7.150109 6.297522 9.789710 6.929747 42 H 7.639267 10.054106 9.632430 13.940116 10.624539 43 H 6.509126 8.770633 8.658552 13.618175 9.865804 44 H 3.392245 5.164246 5.014761 9.866617 6.127703 45 H 2.565418 3.951438 3.545406 8.112942 4.480141 46 H 2.769609 4.794695 4.199921 8.596333 5.102760 47 H 2.685560 4.465647 4.390923 9.442424 5.585128 48 H 3.436812 5.699337 5.407598 10.257420 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036380 9.076657 9.033572 7.932799 6.724842 27 C 8.709848 9.618323 9.377308 8.163381 7.079409 28 C 10.089983 11.000030 10.736928 9.502263 8.441031 29 C 10.843774 11.852803 11.716157 10.537005 9.395268 30 C 10.318854 11.426576 11.451790 10.367503 9.138384 31 C 8.964724 10.094985 10.179218 9.145874 7.886350 32 H 7.897463 8.335171 8.060395 7.304304 6.809266 33 H 9.087416 10.043603 10.099926 9.205131 8.157513 34 H 5.115445 6.004617 5.847286 4.733873 3.548339 35 H 6.797505 8.066108 8.394965 7.543249 6.170647 36 H 2.929042 4.246055 5.260262 5.270391 4.274548 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272953 9.067178 8.694526 7.427792 6.444713 42 H 11.920650 12.919028 12.754164 11.554675 10.434267 43 H 11.041182 12.201011 12.309996 11.272549 10.010964 44 H 7.082579 8.235362 8.546617 7.776938 6.547558 45 H 5.411741 6.506753 6.803255 6.090312 4.907064 46 H 6.456061 7.444785 7.324457 6.170503 4.939494 47 H 6.779997 7.937483 8.092210 7.129662 5.816547 48 H 7.837413 8.941981 8.944484 7.836969 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389203 1.382080 32 H 5.640705 5.631318 6.456352 7.219643 7.227930 33 H 3.152469 3.657970 4.063011 4.065618 3.606328 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091859 36 H 7.308863 8.321403 9.603041 10.028558 9.212135 37 H 8.334598 9.148318 10.513947 11.153620 10.504620 38 H 10.052084 10.639361 12.022736 12.845412 12.372739 39 H 8.157793 8.204737 9.491536 10.619065 10.590760 40 H 5.910571 6.148758 7.488560 8.492671 8.328209 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980717 4.912093 4.966465 4.032623 45 H 3.460641 4.489147 5.708235 6.127469 5.420818 46 H 3.319625 3.649798 4.730399 5.436789 5.220570 47 H 4.009141 4.725435 5.636443 5.960555 5.409209 48 H 2.672751 3.194917 3.929404 4.240288 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486618 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990282 4.953262 0.000000 35 H 2.825547 7.126418 4.792975 3.492464 0.000000 36 H 7.857274 8.765671 8.580927 5.244055 5.209956 37 H 9.128922 8.357887 9.264540 5.643323 6.806740 38 H 11.025887 9.086952 10.880635 7.026827 8.932858 39 H 9.444526 7.352858 9.477967 5.018033 8.082236 40 H 7.134432 6.451030 7.575007 2.764793 5.631669 41 H 3.363251 5.289492 4.212841 3.180146 4.519881 42 H 3.383837 8.001010 4.830019 6.932882 6.050258 43 H 2.132238 8.015250 4.114582 6.555060 4.560113 44 H 2.794202 5.157315 2.689441 3.641589 2.568135 45 H 4.096452 4.594611 3.789572 2.556017 3.026341 46 H 4.243846 7.403121 6.244623 2.663196 3.059891 47 H 4.431885 8.588534 6.842322 3.894755 2.516294 48 H 3.073288 7.889854 5.746764 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316841 0.000000 38 H 4.709079 2.456949 0.000000 39 H 6.282009 4.950821 4.296449 0.000000 40 H 4.743445 4.291362 4.950475 2.471199 0.000000 41 H 8.226056 8.822742 10.110516 7.366462 5.468176 42 H 11.089903 12.235937 13.916780 11.595901 9.511500 43 H 9.717342 11.142947 13.115214 11.548823 9.243369 44 H 6.059939 7.092710 9.040022 8.291472 6.109605 45 H 4.859925 5.513313 7.323126 6.660711 4.598837 46 H 5.802609 6.887168 8.469323 6.397187 4.059765 47 H 5.352935 6.961977 8.866412 7.548817 5.158617 48 H 6.692609 8.111363 9.929707 8.104575 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471061 5.965360 4.506800 0.000000 45 H 4.572003 7.185126 6.065800 1.770809 0.000000 46 H 3.491017 6.391099 6.054253 4.763607 4.407405 47 H 4.894160 6.874332 5.987933 4.915787 4.826602 48 H 3.557141 5.135882 4.550701 4.420698 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803797923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000032 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000108 -0.000000132 2 9 0.000000219 0.000000622 0.000000260 3 9 0.000000218 0.000000683 0.000000139 4 8 0.000000016 0.000000148 -0.000000148 5 7 0.000000132 0.000000086 0.000000386 6 7 0.000000290 -0.000000288 0.000000343 7 7 0.000000256 -0.000000044 0.000000799 8 7 -0.000000299 -0.000000082 -0.000000287 9 7 -0.000000587 -0.000001248 -0.000000727 10 6 0.000000364 -0.000000215 0.000000528 11 6 0.000000273 -0.000000008 0.000000632 12 6 0.000000173 0.000000003 0.000000225 13 6 -0.000000027 0.000000234 0.000000089 14 6 0.000000098 0.000000297 -0.000000028 15 6 -0.000000125 0.000000466 -0.000000231 16 6 0.000000210 0.000000028 -0.000000073 17 6 -0.000000145 -0.000000108 -0.000000235 18 6 -0.000000086 -0.000000314 -0.000000220 19 6 -0.000000192 -0.000001235 -0.000000274 20 6 -0.000000186 -0.000000481 -0.000000379 21 6 -0.000000244 -0.000000695 -0.000000407 22 6 -0.000000443 -0.000000859 -0.000000467 23 6 -0.000000354 -0.000000911 -0.000000514 24 6 -0.000000350 -0.000000653 -0.000000482 25 6 -0.000000360 -0.000000413 -0.000000371 26 6 0.000000210 0.000000408 0.000000199 27 6 0.000000177 0.000000467 0.000000137 28 6 0.000000064 0.000000695 0.000000312 29 6 0.000000349 0.000000822 0.000000245 30 6 0.000000286 0.000000803 0.000000344 31 6 0.000000191 0.000000650 0.000000310 32 1 0.000000272 -0.000000398 0.000000575 33 1 0.000000372 0.000000269 0.000000664 34 1 -0.000000072 -0.000000051 -0.000000004 35 1 0.000000065 0.000000448 0.000000033 36 1 -0.000000219 -0.000000266 -0.000000289 37 1 -0.000000268 -0.000000714 -0.000000276 38 1 -0.000000362 -0.000001083 -0.000000396 39 1 -0.000000314 -0.000000704 -0.000000495 40 1 -0.000000203 -0.000000325 -0.000000366 41 1 0.000000072 0.000000355 0.000000056 42 1 0.000000300 0.000000984 0.000000379 43 1 0.000000322 0.000000941 0.000000416 44 1 0.000000201 0.000000215 0.000000340 45 1 0.000000125 -0.000000044 0.000000286 46 1 -0.000000117 0.000000355 -0.000000322 47 1 -0.000000138 0.000000464 -0.000000364 48 1 -0.000000030 0.000000587 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000061 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 110 DE= 3.00D-11 DEPred=-1.16D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00244 0.00270 0.00320 0.00393 0.00663 Eigenvalues --- 0.00805 0.01012 0.01187 0.01604 0.01662 Eigenvalues --- 0.01827 0.01941 0.02008 0.02113 0.02129 Eigenvalues --- 0.02175 0.02191 0.02208 0.02225 0.02235 Eigenvalues --- 0.02238 0.02241 0.02257 0.02263 0.02275 Eigenvalues --- 0.02285 0.02301 0.02326 0.02380 0.02501 Eigenvalues --- 0.02550 0.02644 0.02787 0.03258 0.04402 Eigenvalues --- 0.04787 0.05014 0.05053 0.05387 0.05519 Eigenvalues --- 0.05617 0.06020 0.06691 0.06877 0.07328 Eigenvalues --- 0.07552 0.08442 0.08760 0.09476 0.12568 Eigenvalues --- 0.14661 0.15621 0.15763 0.15956 0.15978 Eigenvalues --- 0.15994 0.15998 0.16000 0.16005 0.16014 Eigenvalues --- 0.16030 0.16054 0.16289 0.17412 0.18062 Eigenvalues --- 0.19076 0.19357 0.21195 0.21991 0.22109 Eigenvalues --- 0.22873 0.23111 0.23316 0.23558 0.23790 Eigenvalues --- 0.24164 0.24601 0.24883 0.24989 0.25006 Eigenvalues --- 0.25102 0.25541 0.25947 0.26483 0.26949 Eigenvalues --- 0.28628 0.29440 0.30148 0.30305 0.31678 Eigenvalues --- 0.33163 0.33398 0.34232 0.34562 0.34672 Eigenvalues --- 0.34741 0.34964 0.35031 0.35457 0.35530 Eigenvalues --- 0.35547 0.35577 0.35603 0.35608 0.35777 Eigenvalues --- 0.35979 0.35999 0.36209 0.36354 0.38428 Eigenvalues --- 0.39457 0.40159 0.41031 0.42548 0.42853 Eigenvalues --- 0.43402 0.43677 0.45153 0.46091 0.46324 Eigenvalues --- 0.47168 0.47371 0.47469 0.48040 0.48341 Eigenvalues --- 0.48547 0.49078 0.51037 0.51479 0.52161 Eigenvalues --- 0.52885 0.53796 0.55359 0.57914 0.60945 Eigenvalues --- 0.65319 0.67124 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.92266994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45927 0.54073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 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0.00000 2.08994 A55 2.10000 0.00000 -0.00000 0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 -0.00000 0.00000 -0.00000 2.09185 A70 2.09004 -0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 -0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 -0.00001 0.00001 0.00000 1.25201 D6 -0.85721 0.00000 -0.00001 0.00001 0.00000 -0.85721 D7 -2.95497 0.00000 -0.00001 0.00001 0.00000 -2.95497 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 -0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 -0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11393 -0.00000 0.00000 -0.00001 -0.00001 -3.11394 D13 0.03569 0.00000 0.00000 -0.00001 -0.00001 0.03569 D14 -1.56990 0.00000 0.00001 0.00001 0.00002 -1.56989 D15 2.57072 0.00000 0.00001 0.00001 0.00002 2.57074 D16 0.53016 0.00000 0.00001 0.00001 0.00002 0.53017 D17 1.53865 0.00000 0.00000 0.00002 0.00003 1.53868 D18 -0.60391 0.00000 0.00000 0.00002 0.00003 -0.60388 D19 -2.64448 0.00000 0.00000 0.00002 0.00003 -2.64445 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 -0.00000 -0.00000 0.00000 0.00000 3.13437 D22 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D24 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D25 3.13531 -0.00000 -0.00000 0.00000 0.00000 3.13531 D26 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D27 -3.12028 0.00000 0.00000 0.00000 0.00000 -3.12028 D28 0.01262 -0.00000 -0.00000 -0.00000 -0.00000 0.01262 D29 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D30 0.91501 0.00000 0.00000 0.00002 0.00002 0.91503 D31 3.03144 0.00000 0.00000 0.00002 0.00002 3.03146 D32 -1.13343 0.00000 0.00000 0.00002 0.00002 -1.13341 D33 3.04277 0.00000 -0.00000 0.00002 0.00001 3.04279 D34 -1.12398 0.00000 -0.00000 0.00001 0.00001 -1.12397 D35 0.99433 0.00000 -0.00000 0.00002 0.00002 0.99435 D36 -1.14986 0.00000 -0.00000 0.00002 0.00002 -1.14985 D37 0.96657 0.00000 -0.00000 0.00002 0.00001 0.96659 D38 3.08489 0.00000 -0.00000 0.00002 0.00002 3.08490 D39 -1.04974 0.00000 -0.00000 0.00001 0.00000 -1.04973 D40 1.08010 0.00000 -0.00000 0.00001 0.00000 1.08011 D41 -3.13786 0.00000 -0.00000 0.00001 0.00000 -3.13786 D42 3.12194 0.00000 -0.00000 0.00001 0.00000 3.12194 D43 -1.03141 0.00000 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0.00000 0.00000 -1.11046 D62 0.98110 0.00000 -0.00000 0.00000 0.00000 0.98110 D63 2.38360 0.00000 0.00001 -0.00002 -0.00001 2.38359 D64 -0.78870 0.00000 0.00001 -0.00002 -0.00001 -0.78871 D65 -1.74733 0.00000 0.00001 -0.00002 -0.00001 -1.74734 D66 1.36356 0.00000 0.00001 -0.00002 -0.00001 1.36355 D67 0.32285 0.00000 0.00001 -0.00002 -0.00001 0.32284 D68 -2.84945 0.00000 0.00001 -0.00002 -0.00001 -2.84946 D69 -0.01238 -0.00000 0.00000 0.00000 0.00000 -0.01237 D70 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D71 3.10626 0.00000 0.00000 0.00000 0.00000 3.10626 D72 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D73 2.84604 0.00000 0.00002 0.00002 0.00005 2.84609 D74 -0.29790 0.00000 0.00002 0.00002 0.00005 -0.29785 D75 -0.31001 0.00000 0.00002 0.00002 0.00005 -0.30996 D76 2.82924 0.00000 0.00002 0.00002 0.00005 2.82929 D77 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D78 -0.03136 0.00000 0.00000 0.00000 0.00000 -0.03136 D79 -0.01091 -0.00000 0.00000 -0.00000 0.00000 -0.01091 D80 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D81 -3.13152 0.00000 -0.00000 0.00000 -0.00000 -3.13152 D82 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 -0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D94 0.00207 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13463 0.00000 0.00000 0.00000 0.00000 -3.13463 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.821683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927260 6.670276 2 9 0 -1.999782 10.813989 2.821645 3 9 0 2.357989 9.390872 -0.063531 4 8 0 1.085910 8.421955 4.459201 5 7 0 1.126918 11.192011 5.092789 6 7 0 2.131398 10.913705 5.954348 7 7 0 2.718905 12.602305 4.576999 8 7 0 -0.490007 7.382036 6.489535 9 7 0 3.765249 4.253760 11.995092 10 6 0 3.058262 11.782575 5.605692 11 6 0 1.499058 12.197939 4.282328 12 6 0 -0.103092 10.428070 5.111496 13 6 0 -0.055683 9.191851 4.174609 14 6 0 -1.349055 8.335756 4.370749 15 6 0 -1.361818 7.112866 3.442863 16 6 0 -1.474884 7.878245 5.800913 17 6 0 -2.192348 7.232030 8.032918 18 6 0 -0.872892 7.015628 7.765424 19 6 0 2.983652 4.723227 11.282511 20 6 0 0.122260 6.433584 8.683379 21 6 0 -0.113963 6.374935 10.060929 22 6 0 0.817845 5.813057 10.915498 23 6 0 2.013637 5.304234 10.400054 24 6 0 2.264818 5.365320 9.026988 25 6 0 1.323982 5.926369 8.180231 26 6 0 0.064275 9.651573 2.725019 27 6 0 1.173754 9.302384 1.959473 28 6 0 1.274973 9.743790 0.651903 29 6 0 0.308096 10.531844 0.054442 30 6 0 -0.803971 10.887749 0.806875 31 6 0 -0.902304 10.445331 2.112532 32 1 0 4.010762 11.832262 6.114286 33 1 0 0.857142 12.599579 3.511677 34 1 0 0.928655 7.988714 5.319974 35 1 0 -2.207873 8.968112 4.136643 36 1 0 -2.742473 7.007108 8.933756 37 1 0 -1.027073 6.786648 10.475322 38 1 0 0.628465 5.773530 11.981767 39 1 0 3.192752 4.971407 8.629081 40 1 0 1.513669 5.968935 7.115000 41 1 0 1.952162 8.688733 2.391542 42 1 0 0.426751 10.856162 -0.972137 43 1 0 -1.595479 11.502512 0.395466 44 1 0 -0.928332 11.083139 4.832852 45 1 0 -0.246553 10.104540 6.141778 46 1 0 -0.475972 6.499783 3.616251 47 1 0 -2.249465 6.504248 3.627346 48 1 0 -1.371536 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797091 0.000000 5 N 5.475597 3.882943 5.598864 2.841887 0.000000 6 N 5.959728 5.185597 6.211702 3.088257 1.352301 7 N 7.659726 5.342784 5.654917 4.489529 2.188467 8 N 2.551626 5.245106 7.422208 2.772581 4.368210 9 N 9.343158 12.665872 13.182590 9.019000 10.136168 10 C 7.239531 5.854305 6.192796 4.061820 2.083728 11 C 6.630868 4.036186 5.244414 3.802635 1.344331 12 C 4.115611 2.998296 5.823539 2.421511 1.448062 13 C 4.044331 2.870777 4.881316 1.406047 2.498448 14 C 2.846419 2.994129 5.875226 2.438096 3.848374 15 C 3.699387 3.806734 5.596524 2.956016 5.055243 16 C 1.735502 4.215466 7.167332 2.941679 4.272219 17 C 1.718857 6.326522 9.535128 4.993432 5.945027 18 C 2.540488 6.335486 8.796187 4.092160 5.346438 19 C 8.188875 11.555010 12.284585 7.989968 9.143593 20 C 3.985441 7.619116 9.500130 4.767172 6.045188 21 C 4.700883 8.698778 10.849475 6.083531 7.030393 22 C 6.073393 9.922641 11.649544 6.968643 7.933008 23 C 6.759393 10.192999 11.238585 6.773079 7.976168 24 C 6.291683 9.294142 9.942398 5.621167 7.122012 25 C 4.977408 7.978138 9.001753 4.486725 6.107219 26 C 5.270905 2.370839 3.620097 2.358619 3.018028 27 C 6.426838 3.619339 2.345802 2.651699 3.659310 28 C 7.588976 4.071502 1.345110 4.034663 4.673407 29 C 7.831943 3.614321 2.348999 4.945556 5.146963 30 C 6.918258 2.344078 3.605030 4.794922 4.710623 31 C 5.604865 1.357647 4.059144 3.681562 3.682011 32 H 8.023402 6.928564 6.845252 4.787928 3.125689 33 H 6.819191 3.438966 5.032938 4.289834 2.133996 34 H 4.132132 4.774889 5.743794 0.976401 3.217458 35 H 2.844803 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238911 10.613586 6.056398 6.873037 37 H 4.424730 8.703126 11.371369 6.582753 7.281385 38 H 6.770796 10.780619 12.695103 7.988268 8.778748 39 H 7.115421 9.737786 9.787237 5.808009 7.447748 40 H 4.918456 7.365582 7.997115 3.640544 5.614218 41 H 6.570812 4.507723 2.585551 2.257604 3.774144 42 H 8.863668 4.503623 2.588884 5.988262 6.114438 43 H 7.352680 2.554187 4.505509 5.761390 5.438079 44 H 4.186791 2.294646 6.135001 3.358376 2.074482 45 H 3.531361 3.821049 6.767483 2.727199 2.041910 46 H 4.197094 4.643896 5.470880 2.616255 5.173628 47 H 3.436923 4.391511 6.571438 3.936281 5.960084 48 H 4.593325 3.476459 4.882475 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419199 0.000000 9 N 9.138650 11.217002 7.629186 0.000000 10 C 1.317411 1.358429 5.721550 9.899864 0.000000 11 C 2.201082 1.318472 5.658716 11.301873 2.086848 12 C 2.437045 3.602312 3.365563 10.023476 3.474633 13 C 3.303874 4.414913 2.970345 10.007209 4.296104 14 C 4.611634 5.898668 2.477256 10.047358 5.729755 15 C 5.740775 6.933434 3.180363 10.373135 6.783887 16 C 4.716230 6.434483 1.300155 8.886154 5.985926 17 C 6.047311 8.056279 2.302716 7.749960 7.359877 18 C 5.244117 7.367362 1.381575 6.857869 6.545395 19 C 8.212045 10.349582 6.489083 1.157180 9.059042 20 C 5.617449 7.852263 2.467263 5.384278 6.834030 21 C 6.519669 8.768053 3.729681 4.825832 7.691210 22 C 7.235679 9.480743 4.874559 3.504871 8.297509 23 C 7.158515 9.363077 5.087009 2.591484 8.126872 24 C 6.343776 8.507793 4.253807 3.506637 7.315462 25 C 5.520870 7.713443 2.875409 4.828102 6.628056 26 C 4.036650 4.379921 4.430531 11.347592 4.669412 27 C 4.412762 4.486470 5.193967 11.529011 4.795585 28 C 5.497099 5.065810 6.539953 12.845616 5.645954 29 C 6.187014 5.527417 7.208930 13.926427 6.320137 30 C 5.925669 5.437297 6.684401 13.786362 6.224646 31 C 4.917547 4.882549 5.358350 12.561313 5.447611 32 H 2.097936 2.150607 6.340524 9.595720 1.080922 33 H 3.229944 2.145013 6.156720 12.250637 3.146001 34 H 3.225616 5.004221 1.936112 8.158023 4.360074 35 H 5.091037 6.137949 3.317047 10.938854 6.149105 36 H 6.920476 8.950654 3.344905 7.700854 8.217641 37 H 6.888232 9.090898 4.065640 5.629528 8.084710 38 H 8.062878 10.287502 5.831200 3.485584 9.092132 39 H 6.602392 8.653005 4.894028 3.488954 7.453253 40 H 5.116587 7.203863 2.530372 5.641518 6.201789 41 H 4.204309 4.547545 4.946230 10.732402 4.596311 42 H 7.133395 6.252671 8.281699 14.929377 7.144993 43 H 6.718443 6.108082 7.438956 14.691260 6.991580 44 H 3.263190 3.959250 4.078589 10.952982 4.120610 45 H 2.518835 4.181065 2.755400 9.197144 3.744995 46 H 5.634518 6.954930 3.005715 9.655959 6.660074 47 H 6.637033 7.922931 3.472510 10.548016 7.742516 48 H 6.093253 6.951983 4.187388 11.338401 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976359 2.526768 1.506824 2.481730 17 C 7.235583 4.807741 4.826260 3.916738 4.666110 18 C 6.679406 4.390978 4.277585 3.673321 4.351210 19 C 10.347845 8.952913 8.929078 8.921613 9.276506 20 C 7.381911 5.363306 5.288545 4.937793 5.488799 21 C 8.360709 6.397258 6.525885 6.143974 6.774989 22 C 9.231995 7.472143 7.590711 7.341199 7.891813 23 C 9.231172 7.661794 7.625734 7.539917 7.941496 24 C 8.353614 6.824186 6.600958 6.600312 6.883956 25 C 7.386264 5.631962 5.349006 5.240461 5.573504 26 C 3.311766 2.515200 1.525465 2.537185 2.999013 27 C 3.726355 3.582283 2.535855 3.621214 3.663818 28 C 4.387830 4.717550 3.805882 4.764232 4.654448 29 C 4.697796 5.074805 4.347837 5.118541 5.095039 30 C 4.370277 4.385465 3.844169 4.417124 4.637819 31 C 3.680515 3.103679 2.557369 3.122409 3.617493 32 H 3.130247 4.461069 5.222078 6.632731 7.633729 33 H 1.080404 2.863026 3.589615 4.877038 5.918829 34 H 4.372602 2.656769 1.930886 2.491873 3.088191 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159111 5.768794 5.885697 4.952570 5.662799 37 H 8.603289 6.548612 6.813779 6.306284 7.047974 38 H 10.065403 8.330699 8.550129 8.270622 8.869494 39 H 8.601490 7.280877 6.943112 7.076740 7.226812 40 H 6.842861 5.148965 4.636374 4.618219 4.802249 41 H 4.011845 3.827207 2.732014 3.865216 3.817211 42 H 5.528075 6.121649 5.430623 6.168660 6.058339 43 H 5.016719 5.061875 4.689568 5.088413 5.348852 44 H 2.727284 1.089853 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176968 2.735078 4.180678 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771967 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398056 26 C 3.869732 6.254625 5.764735 10.297671 6.772065 27 C 4.878536 7.245947 6.567121 10.543408 7.385565 28 C 6.128154 8.532916 7.915704 11.880045 8.763037 29 C 6.575905 8.988720 8.556737 12.921616 9.554519 30 C 5.869212 8.216300 7.963635 12.731315 9.095978 31 C 4.530114 6.858607 6.612028 11.486150 7.766587 32 H 6.769399 7.957503 7.055232 8.848948 7.132069 33 H 5.741945 7.651901 7.229653 11.266979 8.081215 34 H 2.453671 4.203962 3.189466 7.101990 3.792254 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932288 37 H 4.821018 2.742547 2.723922 4.582050 2.157934 38 H 6.859800 5.067309 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297525 9.789717 6.929752 42 H 7.639267 10.054105 9.632432 13.940123 10.624542 43 H 6.509125 8.770630 8.658553 13.618183 9.865808 44 H 3.392228 5.164224 5.014748 9.866621 6.127697 45 H 2.565419 3.951436 3.545406 8.112946 4.480142 46 H 2.769608 4.794693 4.199914 8.596319 5.102749 47 H 2.685561 4.465646 4.390917 9.442410 5.585118 48 H 3.436812 5.699336 5.407594 10.257409 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076675 9.033578 7.932790 6.724831 27 C 8.709866 9.618340 9.377314 8.163373 7.079398 28 C 10.090000 11.000046 10.736934 9.502255 8.441021 29 C 10.843791 11.852820 11.716163 10.536997 9.395258 30 C 10.318872 11.426594 11.451797 10.367495 9.138373 31 C 8.964743 10.095003 10.179224 9.145866 7.886339 32 H 7.897580 8.335298 8.060488 7.304347 6.809295 33 H 9.087460 10.043654 10.099964 9.205145 8.157516 34 H 5.115465 6.004636 5.847293 4.733865 3.548326 35 H 6.797513 8.066116 8.394967 7.543245 6.170641 36 H 2.929032 4.246049 5.260266 5.270401 4.274559 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272970 9.067195 8.694532 7.427784 6.444703 42 H 11.920667 12.919045 12.754169 11.554667 10.434257 43 H 11.041201 12.201029 12.310002 11.272541 10.010954 44 H 7.082597 8.235380 8.546617 7.776917 6.547530 45 H 5.411772 6.506779 6.803257 6.090289 4.907034 46 H 6.456044 7.444767 7.324444 6.170495 4.939489 47 H 6.779976 7.937461 8.092196 7.129659 5.816548 48 H 7.837404 8.941970 8.944474 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456306 7.219594 7.227889 33 H 3.152492 3.658015 4.063056 4.065644 3.606330 34 H 3.200945 3.616458 4.999112 5.880343 5.636884 35 H 2.760880 4.035741 4.987515 5.043781 4.091858 36 H 7.308861 8.321403 9.603041 10.028557 9.212131 37 H 8.334628 9.148347 10.513975 11.153650 10.504650 38 H 10.052110 10.639386 12.022761 12.845438 12.372766 39 H 8.157774 8.204717 9.491517 10.619046 10.590742 40 H 5.910542 6.148731 7.488534 8.492646 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319631 3.649806 4.730408 5.436797 5.220577 47 H 4.009145 4.725441 5.636449 5.960561 5.409213 48 H 2.672756 3.194922 3.929410 4.240295 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113525 4.160248 0.000000 34 H 4.435658 4.990308 4.953294 0.000000 35 H 2.825546 7.126419 4.792959 3.492463 0.000000 36 H 7.857270 8.765712 8.580903 5.244058 5.209954 37 H 9.128953 8.358028 9.264598 5.643354 6.806755 38 H 11.025914 9.087107 10.880701 7.026851 8.932869 39 H 9.444508 7.352868 9.477969 5.018014 8.082227 40 H 7.134405 6.451008 7.574986 2.764755 5.631656 41 H 3.363251 5.289464 4.212895 3.180144 4.519881 42 H 3.383837 8.000956 4.830045 6.932880 6.050257 43 H 2.132238 8.015209 4.114569 6.555060 4.560112 44 H 2.794211 5.157316 2.689425 3.641587 2.568127 45 H 4.096458 4.594617 3.789564 2.556011 3.026353 46 H 4.243852 7.403128 6.244649 2.663187 3.059891 47 H 4.431889 8.588541 6.842327 3.894749 2.516294 48 H 3.073295 7.889847 5.746780 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822770 10.110540 7.366443 5.468148 42 H 11.089901 12.235966 13.916805 11.595882 9.511476 43 H 9.717338 11.142978 13.115241 11.548805 9.243345 44 H 6.059913 7.092746 9.040053 8.291439 6.109555 45 H 4.859922 5.513367 7.323167 6.660671 4.598780 46 H 5.802608 6.887151 8.469303 6.397182 4.059768 47 H 5.352935 6.961951 8.866385 7.548819 5.158631 48 H 6.692608 8.111355 9.929695 8.104568 5.718497 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506812 0.000000 45 H 4.571994 7.185128 6.065809 1.770810 0.000000 46 H 3.491025 6.391107 6.054259 4.763602 4.407402 47 H 4.894166 6.874338 5.987937 4.915779 4.826606 48 H 3.557144 5.135889 4.550708 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797922707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000045 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000064 -0.000000009 -0.000000092 2 9 0.000000310 0.000000587 0.000000351 3 9 0.000000235 0.000000672 0.000000148 4 8 0.000000103 -0.000000130 0.000000229 5 7 -0.000000102 -0.000000233 0.000000754 6 7 0.000000240 -0.000000142 0.000000353 7 7 0.000000867 -0.000000171 0.000000768 8 7 0.000000132 -0.000000036 -0.000000312 9 7 -0.000000461 -0.000001343 -0.000000526 10 6 0.000000128 0.000000017 0.000000458 11 6 0.000000373 0.000000053 0.000000518 12 6 0.000000262 0.000000220 0.000000264 13 6 0.000000031 0.000000226 0.000000166 14 6 -0.000000064 0.000000421 -0.000000098 15 6 -0.000000155 0.000000418 -0.000000275 16 6 -0.000000386 0.000000124 -0.000000436 17 6 -0.000000105 -0.000000201 -0.000000332 18 6 -0.000000493 -0.000000358 0.000000258 19 6 -0.000000263 -0.000001116 -0.000000525 20 6 -0.000000303 -0.000000409 -0.000000390 21 6 -0.000000324 -0.000000679 -0.000000287 22 6 -0.000000442 -0.000000768 -0.000000248 23 6 -0.000000462 -0.000000887 -0.000000486 24 6 -0.000000290 -0.000000777 -0.000000695 25 6 -0.000000097 -0.000000539 -0.000000372 26 6 0.000000091 0.000000488 0.000000044 27 6 0.000000109 0.000000472 0.000000115 28 6 0.000000205 0.000000663 0.000000200 29 6 0.000000191 0.000000858 0.000000338 30 6 0.000000285 0.000000820 0.000000331 31 6 0.000000162 0.000000545 0.000000268 32 1 0.000000154 -0.000000417 0.000000558 33 1 0.000000289 0.000000362 0.000000525 34 1 -0.000000010 0.000000129 -0.000000228 35 1 0.000000134 0.000000374 0.000000043 36 1 -0.000000141 -0.000000281 -0.000000332 37 1 -0.000000158 -0.000000640 -0.000000294 38 1 -0.000000322 -0.000000980 -0.000000408 39 1 -0.000000355 -0.000000780 -0.000000496 40 1 -0.000000260 -0.000000431 -0.000000375 41 1 0.000000067 0.000000345 0.000000060 42 1 0.000000333 0.000000998 0.000000342 43 1 0.000000341 0.000000946 0.000000451 44 1 0.000000221 0.000000178 0.000000408 45 1 0.000000055 -0.000000105 0.000000159 46 1 -0.000000086 0.000000333 -0.000000332 47 1 -0.000000078 0.000000551 -0.000000358 48 1 -0.000000025 0.000000632 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001343 RMS 0.000000426 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 0.000000092 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 111 DE= -2.82D-11 DEPred=-3.82D-11 R= 7.38D-01 Trust test= 7.38D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00265 0.00316 0.00378 0.00560 0.00670 Eigenvalues --- 0.00807 0.01015 0.01194 0.01611 0.01659 Eigenvalues --- 0.01827 0.01940 0.02003 0.02113 0.02129 Eigenvalues --- 0.02175 0.02190 0.02208 0.02222 0.02236 Eigenvalues --- 0.02238 0.02239 0.02256 0.02263 0.02275 Eigenvalues --- 0.02283 0.02301 0.02326 0.02377 0.02500 Eigenvalues --- 0.02578 0.02645 0.02778 0.03255 0.04386 Eigenvalues --- 0.04767 0.04900 0.05036 0.05376 0.05509 Eigenvalues --- 0.05618 0.06009 0.06540 0.06812 0.06955 Eigenvalues --- 0.07659 0.08433 0.08725 0.09449 0.12546 Eigenvalues --- 0.14579 0.15557 0.15759 0.15939 0.15971 Eigenvalues --- 0.15994 0.15998 0.16000 0.16005 0.16014 Eigenvalues --- 0.16029 0.16049 0.16259 0.17394 0.17982 Eigenvalues --- 0.19095 0.19289 0.21153 0.21964 0.22054 Eigenvalues --- 0.22846 0.23164 0.23326 0.23555 0.23833 Eigenvalues --- 0.24138 0.24639 0.24904 0.24983 0.25095 Eigenvalues --- 0.25173 0.25537 0.25936 0.26404 0.26732 Eigenvalues --- 0.28579 0.29428 0.30189 0.30284 0.31489 Eigenvalues --- 0.33198 0.33350 0.34181 0.34558 0.34668 Eigenvalues --- 0.34739 0.34955 0.35034 0.35454 0.35530 Eigenvalues --- 0.35544 0.35576 0.35600 0.35608 0.35776 Eigenvalues --- 0.35989 0.36004 0.36233 0.36353 0.38426 Eigenvalues --- 0.39440 0.40099 0.41029 0.42554 0.42830 Eigenvalues --- 0.43398 0.43488 0.45521 0.46087 0.46252 Eigenvalues --- 0.47194 0.47367 0.47486 0.47965 0.48334 Eigenvalues --- 0.48521 0.49044 0.50652 0.51428 0.52019 Eigenvalues --- 0.52896 0.53787 0.55373 0.57876 0.60727 Eigenvalues --- 0.65121 0.67187 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.51458553D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65252347D-03 Quartic linear search produced a step of -0.26223. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.047206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927275 6.670280 2 9 0 -1.999785 10.813981 2.821642 3 9 0 2.357996 9.390880 -0.063527 4 8 0 1.085913 8.421961 4.459205 5 7 0 1.126909 11.192017 5.092791 6 7 0 2.131388 10.913714 5.954352 7 7 0 2.718895 12.602314 4.577005 8 7 0 -0.490008 7.382029 6.489531 9 7 0 3.765247 4.253745 11.995085 10 6 0 3.058250 11.782586 5.605699 11 6 0 1.499049 12.197946 4.282331 12 6 0 -0.103099 10.428072 5.111495 13 6 0 -0.055683 9.191852 4.174609 14 6 0 -1.349053 8.335751 4.370747 15 6 0 -1.361806 7.112860 3.442863 16 6 0 -1.474883 7.878243 5.800911 17 6 0 -2.192344 7.232046 8.032923 18 6 0 -0.872891 7.015630 7.765424 19 6 0 2.983650 4.723215 11.282506 20 6 0 0.122260 6.433583 8.683378 21 6 0 -0.113950 6.374957 10.060931 22 6 0 0.817858 5.813075 10.915499 23 6 0 2.013636 5.304225 10.400050 24 6 0 2.264803 5.365288 9.026980 25 6 0 1.323969 5.926340 8.180225 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173758 9.302388 1.959475 28 6 0 1.274978 9.743794 0.651905 29 6 0 0.308098 10.531843 0.054442 30 6 0 -0.803972 10.887744 0.806873 31 6 0 -0.902305 10.445326 2.112531 32 1 0 4.010749 11.832275 6.114295 33 1 0 0.857134 12.599585 3.511679 34 1 0 0.928656 7.988718 5.319977 35 1 0 -2.207872 8.968103 4.136636 36 1 0 -2.742467 7.007133 8.933764 37 1 0 -1.027049 6.786691 10.475327 38 1 0 0.628488 5.773568 11.981771 39 1 0 3.192727 4.971353 8.629070 40 1 0 1.513646 5.968888 7.114992 41 1 0 1.952168 8.688741 2.391546 42 1 0 0.426754 10.856162 -0.972136 43 1 0 -1.595481 11.502505 0.395463 44 1 0 -0.928340 11.083138 4.832847 45 1 0 -0.246563 10.104543 6.141777 46 1 0 -0.475958 6.499781 3.616256 47 1 0 -2.249450 6.504239 3.627343 48 1 0 -1.371521 7.421335 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909007 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651215 4.233781 4.797093 0.000000 5 N 5.475581 3.882943 5.598865 2.841888 0.000000 6 N 5.959712 5.185596 6.211702 3.088255 1.352301 7 N 7.659710 5.342787 5.654917 4.489528 2.188468 8 N 2.551626 5.245106 7.422209 2.772582 4.368217 9 N 9.343159 12.665873 13.182588 9.018999 10.136178 10 C 7.239515 5.854305 6.192797 4.061818 2.083729 11 C 6.630853 4.036188 5.244415 3.802635 1.344332 12 C 4.115597 2.998294 5.823539 2.421511 1.448061 13 C 4.044326 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994127 5.875227 2.438096 3.848375 15 C 3.699399 3.806734 5.596523 2.956014 5.055243 16 C 1.735502 4.215462 7.167333 2.941679 4.272219 17 C 1.718857 6.326515 9.535128 4.993428 5.945014 18 C 2.540487 6.335483 8.796188 4.092159 5.346436 19 C 8.188875 11.555010 12.284583 7.989966 9.143602 20 C 3.985441 7.619115 9.500130 4.767170 6.045191 21 C 4.700885 8.698771 10.849468 6.083521 7.030378 22 C 6.073394 9.922635 11.649537 6.968635 7.932998 23 C 6.759393 10.192999 11.238584 6.773078 7.976175 24 C 6.291682 9.294148 9.942404 5.621174 7.122038 25 C 4.977407 7.978144 9.001760 4.486734 6.107244 26 C 5.270901 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651701 3.659311 28 C 7.588975 4.071502 1.345110 4.034665 4.673408 29 C 7.831940 3.614321 2.348999 4.945557 5.146964 30 C 6.918252 2.344078 3.605030 4.794922 4.710624 31 C 5.604858 1.357647 4.059144 3.681562 3.682011 32 H 8.023385 6.928564 6.845253 4.787926 3.125689 33 H 6.819179 3.438971 5.032939 4.289836 2.133997 34 H 4.132129 4.774888 5.743796 0.976401 3.217459 35 H 2.844803 2.275912 6.218301 3.354302 4.120776 36 H 2.454511 7.238903 10.613587 6.056394 6.873020 37 H 4.424732 8.703113 11.371357 6.582738 7.281354 38 H 6.770798 10.780610 12.695091 7.988255 8.778728 39 H 7.115420 9.737797 9.787248 5.808023 7.447787 40 H 4.918454 7.365594 7.997130 3.640566 5.614262 41 H 6.570813 4.507722 2.585552 2.257606 3.774145 42 H 8.863665 4.503623 2.588884 5.988263 6.114439 43 H 7.352673 2.554186 4.505509 5.761390 5.438078 44 H 4.186776 2.294643 6.135000 3.358376 2.074482 45 H 3.531343 3.821045 6.767484 2.727200 2.041910 46 H 4.197105 4.643897 5.470882 2.616253 5.173627 47 H 3.436942 4.391510 6.571437 3.936280 5.960085 48 H 4.593336 3.476461 4.882472 3.361000 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419205 0.000000 9 N 9.138661 11.217012 7.629186 0.000000 10 C 1.317411 1.358429 5.721556 9.899876 0.000000 11 C 2.201082 1.318472 5.658723 11.301883 2.086848 12 C 2.437045 3.602312 3.365570 10.023484 3.474633 13 C 3.303872 4.414913 2.970347 10.007210 4.296103 14 C 4.611633 5.898669 2.477255 10.047356 5.729755 15 C 5.740772 6.933433 3.180357 10.373125 6.783885 16 C 4.716229 6.434482 1.300156 8.886154 5.985925 17 C 6.047296 8.056266 2.302716 7.749961 7.359862 18 C 5.244114 7.367359 1.381575 6.857869 6.545392 19 C 8.212054 10.349591 6.489083 1.157180 9.059051 20 C 5.617450 7.852264 2.467263 5.384278 6.834031 21 C 6.519651 8.768035 3.729680 4.825833 7.691190 22 C 7.235665 9.480728 4.874558 3.504871 8.297493 23 C 7.158523 9.363084 5.087009 2.591484 8.126880 24 C 6.343806 8.507822 4.253807 3.506637 7.315493 25 C 5.520899 7.713471 2.875411 4.828102 6.628086 26 C 4.036650 4.379922 4.430532 11.347592 4.669412 27 C 4.412762 4.486470 5.193968 11.529010 4.795586 28 C 5.497099 5.065811 6.539954 12.845614 5.645955 29 C 6.187015 5.527419 7.208930 13.926426 6.320138 30 C 5.925669 5.437300 6.684401 13.786363 6.224647 31 C 4.917547 4.882552 5.358350 12.561314 5.447613 32 H 2.097936 2.150607 6.340529 9.595732 1.080922 33 H 3.229944 2.145013 6.156727 12.250647 3.146001 34 H 3.225616 5.004221 1.936114 8.158023 4.360074 35 H 5.091039 6.137951 3.317048 10.938855 6.149106 36 H 6.920457 8.950635 3.344905 7.700855 8.217621 37 H 6.888196 9.090862 4.065637 5.629528 8.084671 38 H 8.062852 10.287475 5.831199 3.485584 9.092103 39 H 6.602439 8.653052 4.894029 3.488954 7.453305 40 H 5.116638 7.203911 2.530375 5.641519 6.201842 41 H 4.204309 4.547543 4.946232 10.732400 4.596311 42 H 7.133396 6.252673 8.281699 14.929376 7.144995 43 H 6.718443 6.108085 7.438955 14.691261 6.991582 44 H 3.263191 3.959252 4.078596 10.952991 4.120611 45 H 2.518836 4.181066 2.755409 9.197155 3.744996 46 H 5.634514 6.954928 3.005707 9.655945 6.660071 47 H 6.637031 7.922931 3.472503 10.548005 7.742514 48 H 6.093250 6.951982 4.187383 11.338390 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976359 2.526767 1.506824 2.481731 17 C 7.235571 4.807730 4.826256 3.916739 4.666117 18 C 6.679404 4.390977 4.277584 3.673321 4.351210 19 C 10.347854 8.952921 8.929079 8.921611 9.276497 20 C 7.381914 5.363309 5.288545 4.937793 5.488795 21 C 8.360694 6.397248 6.525878 6.143972 6.774989 22 C 9.231983 7.472136 7.590705 7.341197 7.891810 23 C 9.231180 7.661801 7.625735 7.539915 7.941487 24 C 8.353640 6.824205 6.600966 6.600312 6.883943 25 C 7.386289 5.631982 5.349015 5.240461 5.573492 26 C 3.311768 2.515200 1.525466 2.537184 2.999012 27 C 3.726356 3.582284 2.535855 3.621214 3.663817 28 C 4.387831 4.717550 3.805883 4.764231 4.654448 29 C 4.697798 5.074804 4.347838 5.118540 5.095039 30 C 4.370280 4.385464 3.844169 4.417123 4.637819 31 C 3.680518 3.103678 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222077 6.632730 7.633726 33 H 1.080404 2.863028 3.589618 4.877042 5.918833 34 H 4.372604 2.656771 1.930886 2.491872 3.088187 35 H 4.918779 2.740790 2.164122 1.091901 2.153851 36 H 8.159095 5.768781 5.885691 4.952571 5.662808 37 H 8.603258 6.548590 6.813765 6.306281 7.047978 38 H 10.065381 8.330685 8.550119 8.270619 8.869494 39 H 8.601531 7.280906 6.943126 7.076740 7.226795 40 H 6.842905 5.148998 4.636392 4.618221 4.802231 41 H 4.011846 3.827208 2.732014 3.865216 3.817210 42 H 5.528077 6.121648 5.430623 6.168659 6.058339 43 H 5.016722 5.061874 4.689567 5.088411 5.348853 44 H 2.727286 1.089852 2.184438 2.817564 4.228836 45 H 3.299551 1.089373 2.176968 2.735079 4.180678 46 H 6.067404 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718360 1.398057 26 C 3.869731 6.254622 5.764734 10.297671 6.772065 27 C 4.878536 7.245946 6.567121 10.543407 7.385564 28 C 6.128154 8.532914 7.915704 11.880044 8.763037 29 C 6.575904 8.988717 8.556736 12.921616 9.554518 30 C 5.869211 8.216295 7.963633 12.731315 9.095977 31 C 4.530112 6.858602 6.612026 11.486150 7.766586 32 H 6.769397 7.957487 7.055227 8.848958 7.132069 33 H 5.741947 7.651892 7.229654 11.266988 8.081219 34 H 2.453671 4.203958 3.189464 7.101989 3.792253 35 H 2.120113 4.265582 4.331562 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597066 2.932288 37 H 4.821017 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401299 40 H 3.782030 4.021508 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789715 6.929751 42 H 7.639266 10.054103 9.632431 13.940122 10.624541 43 H 6.509123 8.770625 8.658551 13.618183 9.865806 44 H 3.392227 5.164213 5.014748 9.866629 6.127700 45 H 2.565418 3.951422 3.545405 8.112956 4.480147 46 H 2.769608 4.794700 4.199912 8.596305 5.102742 47 H 2.685562 4.465658 4.390917 9.442399 5.585114 48 H 3.436812 5.699343 5.407593 10.257399 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036391 9.076668 9.033578 7.932797 6.724839 27 C 8.709858 9.618333 9.377313 8.163379 7.079406 28 C 10.089993 11.000039 10.736932 9.502261 8.441028 29 C 10.843784 11.852813 11.716162 10.537003 9.395265 30 C 10.318865 11.426588 11.451796 10.367501 9.138379 31 C 8.964736 10.094997 10.179224 9.145872 7.886345 32 H 7.897557 8.335279 8.060495 7.304381 6.809325 33 H 9.087448 10.043645 10.099972 9.205169 8.157540 34 H 5.115457 6.004628 5.847292 4.733872 3.548336 35 H 6.797514 8.066116 8.394968 7.543247 6.170643 36 H 2.929036 4.246052 5.260266 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272963 9.067187 8.694531 7.427790 6.444711 42 H 11.920660 12.919038 12.754169 11.554672 10.434263 43 H 11.041193 12.201023 12.310002 11.272547 10.010959 44 H 7.082589 8.235376 8.546625 7.776936 6.547549 45 H 5.411762 6.506774 6.803266 6.090312 4.907058 46 H 6.456042 7.444762 7.324432 6.170477 4.939472 47 H 6.779980 7.937462 8.092187 7.129641 5.816531 48 H 7.837402 8.941966 8.944465 7.836948 6.554075 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456307 7.219596 7.227891 33 H 3.152496 3.658018 4.063058 4.065647 3.606334 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308857 8.321401 9.603039 10.028554 9.212126 37 H 8.334615 9.148334 10.513962 11.153637 10.504637 38 H 10.052100 10.639375 12.022750 12.845428 12.372756 39 H 8.157786 8.204730 9.491529 10.619057 10.590753 40 H 5.910558 6.148747 7.488549 8.492659 8.328196 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032631 45 H 3.460641 4.489144 5.708233 6.127469 5.420822 46 H 3.319631 3.649807 4.730409 5.436799 5.220579 47 H 4.009144 4.725439 5.636448 5.960560 5.409212 48 H 2.672754 3.194919 3.929408 4.240294 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990307 4.953298 0.000000 35 H 2.825544 7.126420 4.792963 3.492463 0.000000 36 H 7.857264 8.765690 8.580889 5.244054 5.209955 37 H 9.128939 8.357985 9.264571 5.643339 6.806754 38 H 11.025904 9.087073 10.880682 7.026840 8.932868 39 H 9.444520 7.352925 9.478007 5.018028 8.082230 40 H 7.134419 6.451063 7.575026 2.764779 5.631659 41 H 3.363251 5.289463 4.212897 3.180145 4.519881 42 H 3.383837 8.000958 4.830047 6.932881 6.050254 43 H 2.132238 8.015210 4.114572 6.555059 4.560108 44 H 2.794209 5.157317 2.689427 3.641588 2.568129 45 H 4.096457 4.594618 3.789565 2.556014 3.026355 46 H 4.243853 7.403123 6.244652 2.663182 3.059892 47 H 4.431888 8.588539 6.842331 3.894746 2.516294 48 H 3.073295 7.889844 5.746784 3.763157 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822757 10.110528 7.366455 5.468166 42 H 11.089899 12.235953 13.916795 11.595893 9.511489 43 H 9.717331 11.142965 13.115231 11.548816 9.243356 44 H 6.059900 7.092726 9.040042 8.291466 6.109585 45 H 4.859905 5.513343 7.323154 6.660704 4.598817 46 H 5.802617 6.887153 8.469300 6.397159 4.059744 47 H 5.352950 6.961963 8.866390 7.548795 5.158603 48 H 6.692617 8.111358 9.929694 8.104551 5.718480 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471065 5.965370 4.506808 0.000000 45 H 4.571996 7.185127 6.065806 1.770809 0.000000 46 H 3.491025 6.391110 6.054261 4.763602 4.407402 47 H 4.894164 6.874337 5.987937 4.915780 4.826606 48 H 3.557140 5.135888 4.550709 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797775148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 510. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1222 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000170 0.000000110 -0.000000110 2 9 0.000000231 0.000000629 0.000000292 3 9 0.000000182 0.000000684 0.000000180 4 8 0.000000084 0.000000153 -0.000000075 5 7 0.000000499 0.000000413 0.000000306 6 7 0.000000181 -0.000000420 0.000000747 7 7 -0.000000032 0.000000002 0.000000667 8 7 -0.000000149 0.000000099 -0.000000262 9 7 -0.000000539 -0.000001302 -0.000000641 10 6 0.000000234 -0.000000334 0.000000375 11 6 0.000000432 0.000000076 0.000000415 12 6 0.000000038 -0.000000044 0.000000244 13 6 -0.000000036 0.000000146 -0.000000037 14 6 0.000000048 0.000000314 -0.000000016 15 6 -0.000000066 0.000000434 -0.000000275 16 6 0.000000243 -0.000000121 0.000000081 17 6 -0.000000219 -0.000000265 -0.000000265 18 6 -0.000000080 -0.000000183 -0.000000410 19 6 -0.000000326 -0.000001097 -0.000000476 20 6 -0.000000185 -0.000000515 -0.000000342 21 6 -0.000000199 -0.000000642 -0.000000327 22 6 -0.000000448 -0.000000878 -0.000000447 23 6 -0.000000369 -0.000000922 -0.000000525 24 6 -0.000000264 -0.000000684 -0.000000426 25 6 -0.000000387 -0.000000472 -0.000000384 26 6 0.000000168 0.000000459 0.000000252 27 6 0.000000144 0.000000469 0.000000153 28 6 0.000000108 0.000000704 0.000000165 29 6 0.000000322 0.000000821 0.000000358 30 6 0.000000275 0.000000806 0.000000333 31 6 0.000000206 0.000000647 0.000000220 32 1 0.000000288 -0.000000429 0.000000615 33 1 0.000000432 0.000000216 0.000000777 34 1 -0.000000056 -0.000000091 0.000000022 35 1 0.000000085 0.000000427 0.000000066 36 1 -0.000000261 -0.000000280 -0.000000272 37 1 -0.000000258 -0.000000718 -0.000000277 38 1 -0.000000377 -0.000001075 -0.000000415 39 1 -0.000000331 -0.000000695 -0.000000506 40 1 -0.000000199 -0.000000325 -0.000000360 41 1 0.000000077 0.000000330 0.000000043 42 1 0.000000295 0.000000983 0.000000371 43 1 0.000000353 0.000000935 0.000000404 44 1 0.000000256 0.000000280 0.000000397 45 1 0.000000128 -0.000000129 0.000000248 46 1 -0.000000162 0.000000375 -0.000000323 47 1 -0.000000146 0.000000492 -0.000000351 48 1 -0.000000049 0.000000619 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000073 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 112 DE= -3.59D-11 DEPred=-2.05D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00267 0.00326 0.00388 0.00669 Eigenvalues --- 0.00806 0.01012 0.01200 0.01610 0.01660 Eigenvalues --- 0.01827 0.01942 0.02009 0.02113 0.02129 Eigenvalues --- 0.02175 0.02192 0.02209 0.02227 0.02235 Eigenvalues --- 0.02237 0.02242 0.02257 0.02263 0.02276 Eigenvalues --- 0.02287 0.02301 0.02327 0.02383 0.02501 Eigenvalues --- 0.02564 0.02655 0.02786 0.03253 0.04417 Eigenvalues --- 0.04792 0.04984 0.05112 0.05386 0.05531 Eigenvalues --- 0.05618 0.06024 0.06732 0.06888 0.07293 Eigenvalues --- 0.07549 0.08438 0.08745 0.09502 0.12549 Eigenvalues --- 0.14871 0.15574 0.15771 0.15946 0.15986 Eigenvalues --- 0.15995 0.15998 0.16001 0.16005 0.16013 Eigenvalues --- 0.16037 0.16046 0.16324 0.17473 0.18050 Eigenvalues --- 0.19115 0.19357 0.21161 0.21998 0.22070 Eigenvalues --- 0.22813 0.23123 0.23432 0.23608 0.23815 Eigenvalues --- 0.24126 0.24607 0.24904 0.24996 0.25081 Eigenvalues --- 0.25107 0.25537 0.25973 0.26490 0.26876 Eigenvalues --- 0.28583 0.29441 0.30181 0.30300 0.31913 Eigenvalues --- 0.33156 0.33405 0.34315 0.34586 0.34687 Eigenvalues --- 0.34748 0.34962 0.35052 0.35455 0.35530 Eigenvalues --- 0.35561 0.35580 0.35603 0.35606 0.35806 Eigenvalues --- 0.35982 0.35989 0.36239 0.36351 0.38491 Eigenvalues --- 0.39504 0.40141 0.41064 0.42536 0.42879 Eigenvalues --- 0.43399 0.43657 0.45567 0.46092 0.46238 Eigenvalues --- 0.47212 0.47370 0.47488 0.47943 0.48348 Eigenvalues --- 0.48529 0.49068 0.50749 0.51602 0.52208 Eigenvalues --- 0.52878 0.53829 0.55283 0.57892 0.60728 Eigenvalues --- 0.65399 0.67321 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.81392824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58801 0.41199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 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-0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.445532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927244 6.670269 2 9 0 -1.999784 10.813990 2.821646 3 9 0 2.357983 9.390874 -0.063535 4 8 0 1.085909 8.421958 4.459200 5 7 0 1.126918 11.192008 5.092797 6 7 0 2.131389 10.913699 5.954366 7 7 0 2.718921 12.602285 4.577012 8 7 0 -0.490007 7.382038 6.489532 9 7 0 3.765254 4.253774 11.995095 10 6 0 3.058262 11.782560 5.605714 11 6 0 1.499073 12.197928 4.282332 12 6 0 -0.103096 10.428072 5.111495 13 6 0 -0.055685 9.191852 4.174607 14 6 0 -1.349057 8.335756 4.370746 15 6 0 -1.361820 7.112870 3.442857 16 6 0 -1.474885 7.878241 5.800909 17 6 0 -2.192350 7.232018 8.032913 18 6 0 -0.872892 7.015625 7.765421 19 6 0 2.983657 4.723240 11.282513 20 6 0 0.122262 6.433586 8.683377 21 6 0 -0.113958 6.374947 10.060928 22 6 0 0.817852 5.813072 10.915499 23 6 0 2.013641 5.304243 10.400055 24 6 0 2.264818 5.365320 9.026987 25 6 0 1.323982 5.926365 8.180229 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173751 9.302386 1.959470 28 6 0 1.274968 9.743792 0.651900 29 6 0 0.308090 10.531846 0.054440 30 6 0 -0.803976 10.887750 0.806874 31 6 0 -0.902308 10.445332 2.112532 32 1 0 4.010757 11.832243 6.114316 33 1 0 0.857167 12.599569 3.511674 34 1 0 0.928655 7.988720 5.319976 35 1 0 -2.207875 8.968112 4.136643 36 1 0 -2.742475 7.007091 8.933749 37 1 0 -1.027066 6.786665 10.475321 38 1 0 0.628474 5.773554 11.981769 39 1 0 3.192750 4.971401 8.629081 40 1 0 1.513666 5.968923 7.114998 41 1 0 1.952160 8.688736 2.391538 42 1 0 0.426744 10.856164 -0.972138 43 1 0 -1.595484 11.502514 0.395467 44 1 0 -0.928332 11.083144 4.832846 45 1 0 -0.246565 10.104541 6.141776 46 1 0 -0.475972 6.499787 3.616241 47 1 0 -2.249464 6.504250 3.627339 48 1 0 -1.371540 7.421349 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797094 0.000000 5 N 5.475602 3.882949 5.598872 2.841884 0.000000 6 N 5.959725 5.185602 6.211721 3.088256 1.352301 7 N 7.659732 5.342798 5.654920 4.489515 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368202 9 N 9.343158 12.665870 13.182594 9.019000 10.136154 10 C 7.239530 5.854314 6.192813 4.061812 2.083728 11 C 6.630879 4.036198 5.244410 3.802622 1.344332 12 C 4.115619 2.998294 5.823541 2.421511 1.448061 13 C 4.044335 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699384 3.806730 5.596519 2.956018 5.055243 16 C 1.735502 4.215465 7.167332 2.941679 4.272219 17 C 1.718857 6.326524 9.535128 4.993432 5.945027 18 C 2.540487 6.335485 8.796188 4.092160 5.346432 19 C 8.188875 11.555007 12.284587 7.989966 9.143578 20 C 3.985441 7.619114 9.500131 4.767170 6.045178 21 C 4.700884 8.698773 10.849474 6.083526 7.030376 22 C 6.073393 9.922636 11.649543 6.968639 7.932990 23 C 6.759393 10.192996 11.238587 6.773078 7.976154 24 C 6.291682 9.294143 9.942402 5.621169 7.122005 25 C 4.977407 7.978139 9.001757 4.486727 6.107214 26 C 5.270907 2.370839 3.620097 2.358620 3.018034 27 C 6.426840 3.619339 2.345802 2.651701 3.659317 28 C 7.588977 4.071502 1.345110 4.034665 4.673416 29 C 7.831943 3.614321 2.348999 4.945558 5.146973 30 C 6.918259 2.344078 3.605030 4.794923 4.710632 31 C 5.604867 1.357647 4.059144 3.681562 3.682018 32 H 8.023396 6.928573 6.845275 4.787921 3.125689 33 H 6.819209 3.438983 5.032921 4.289821 2.133997 34 H 4.132134 4.774888 5.743797 0.976401 3.217448 35 H 2.844803 2.275913 6.218302 3.354302 4.120775 36 H 2.454511 7.238913 10.613587 6.056398 6.873038 37 H 4.424731 8.703118 11.371365 6.582747 7.281364 38 H 6.770797 10.780612 12.695100 7.988262 8.778726 39 H 7.115420 9.737790 9.787244 5.808014 7.447745 40 H 4.918455 7.365587 7.997122 3.640552 5.614222 41 H 6.570813 4.507722 2.585552 2.257606 3.774148 42 H 8.863668 4.503623 2.588884 5.988263 6.114448 43 H 7.352681 2.554187 4.505509 5.761391 5.438087 44 H 4.186808 2.294642 6.134998 3.358376 2.074482 45 H 3.531364 3.821041 6.767487 2.727203 2.041910 46 H 4.197092 4.643892 5.470872 2.616256 5.173626 47 H 3.436917 4.391508 6.571433 3.936282 5.960084 48 H 4.593322 3.476454 4.882472 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430660 6.419185 0.000000 9 N 9.138628 11.216970 7.629187 0.000000 10 C 1.317411 1.358429 5.721533 9.899831 0.000000 11 C 2.201082 1.318472 5.658707 11.301852 2.086848 12 C 2.437045 3.602312 3.365563 10.023474 3.474633 13 C 3.303875 4.414909 2.970344 10.007208 4.296103 14 C 4.611631 5.898666 2.477257 10.047360 5.729752 15 C 5.740774 6.933429 3.180368 10.373143 6.783884 16 C 4.716223 6.434479 1.300156 8.886155 5.985919 17 C 6.047301 8.056277 2.302716 7.749959 7.359868 18 C 5.244102 7.367350 1.381575 6.857869 6.545378 19 C 8.212021 10.349550 6.489084 1.157180 9.059008 20 C 5.617428 7.852243 2.467263 5.384278 6.834006 21 C 6.519640 8.768026 3.729680 4.825832 7.691177 22 C 7.235648 9.480711 4.874559 3.504871 8.297472 23 C 7.158492 9.363048 5.087009 2.591484 8.126840 24 C 6.343762 8.507770 4.253808 3.506637 7.315439 25 C 5.520858 7.713426 2.875412 4.828102 6.628038 26 C 4.036659 4.379924 4.430530 11.347592 4.669420 27 C 4.412776 4.486470 5.193967 11.529013 4.795596 28 C 5.497116 5.065816 6.539952 12.845618 5.645971 29 C 6.187031 5.527430 7.208929 13.926428 6.320156 30 C 5.925683 5.437313 6.684400 13.786362 6.224663 31 C 4.917557 4.882561 5.358349 12.561313 5.447624 32 H 2.097935 2.150607 6.340504 9.595678 1.080922 33 H 3.229944 2.145012 6.156716 12.250620 3.146001 34 H 3.225604 5.004201 1.936112 8.158023 4.360057 35 H 5.091035 6.137952 3.317046 10.938854 6.149104 36 H 6.920466 8.950654 3.344906 7.700853 8.217632 37 H 6.888198 9.090869 4.065637 5.629527 8.084673 38 H 8.062843 10.287466 5.831199 3.485584 9.092090 39 H 6.602385 8.652986 4.894030 3.488954 7.453236 40 H 5.116587 7.203854 2.530376 5.641519 6.201782 41 H 4.204323 4.547537 4.946230 10.732404 4.596318 42 H 7.133414 6.252686 8.281698 14.929379 7.145015 43 H 6.718455 6.108101 7.438954 14.691260 6.991598 44 H 3.263190 3.959254 4.078594 10.952983 4.120611 45 H 2.518834 4.181067 2.755399 9.197147 3.744995 46 H 5.634517 6.954920 3.005723 9.655971 6.660068 47 H 6.637030 7.922927 3.472514 10.548024 7.742512 48 H 6.093257 6.951981 4.187393 11.338410 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386055 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894679 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976363 2.526769 1.506824 2.481731 17 C 7.235587 4.807746 4.826262 3.916739 4.666111 18 C 6.679400 4.390980 4.277585 3.673322 4.351214 19 C 10.347825 8.952911 8.929077 8.921614 9.276514 20 C 7.381899 5.363305 5.288544 4.937794 5.488805 21 C 8.360691 6.397252 6.525881 6.143974 6.774995 22 C 9.231974 7.472137 7.590707 7.341199 7.891820 23 C 9.231153 7.661792 7.625733 7.539918 7.941503 24 C 8.353601 6.824189 6.600960 6.600315 6.883963 25 C 7.386254 5.631966 5.349009 5.240463 5.573511 26 C 3.311766 2.515201 1.525466 2.537184 2.999009 27 C 3.726350 3.582285 2.535855 3.621213 3.663814 28 C 4.387829 4.717551 3.805883 4.764231 4.654444 29 C 4.697802 5.074805 4.347838 5.118539 5.095033 30 C 4.370287 4.385464 3.844169 4.417123 4.637814 31 C 3.680524 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222077 6.632726 7.633725 33 H 1.080404 2.863028 3.589611 4.877041 5.918826 34 H 4.372586 2.656767 1.930886 2.491875 3.088198 35 H 4.918780 2.740787 2.164121 1.091901 2.153851 36 H 8.159117 5.768800 5.885699 4.952571 5.662799 37 H 8.603270 6.548602 6.813772 6.306282 7.047980 38 H 10.065379 8.330690 8.550124 8.270621 8.869502 39 H 8.601479 7.280884 6.943117 7.076744 7.226819 40 H 6.842858 5.148976 4.636381 4.618224 4.802255 41 H 4.011835 3.827209 2.732015 3.865215 3.817209 42 H 5.528081 6.121649 5.430623 6.168658 6.058333 43 H 5.016733 5.061874 4.689567 5.088411 5.348847 44 H 2.727289 1.089852 2.184439 2.817567 4.228837 45 H 3.299553 1.089373 2.176968 2.735075 4.180676 46 H 6.067396 4.219745 2.781300 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254627 5.764736 10.297671 6.772065 27 C 4.878536 7.245948 6.567122 10.543409 7.385565 28 C 6.128154 8.532916 7.915705 11.880046 8.763038 29 C 6.575905 8.988720 8.556737 12.921617 9.554518 30 C 5.869212 8.216300 7.963635 12.731314 9.095977 31 C 4.530114 6.858608 6.612028 11.486149 7.766586 32 H 6.769389 7.957488 7.055210 8.848905 7.132038 33 H 5.741951 7.651912 7.229654 11.266963 8.081209 34 H 2.453672 4.203962 3.189465 7.101989 3.792253 35 H 2.120112 4.265581 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183452 5.870699 4.631868 2.673202 3.401299 40 H 3.782031 4.021509 2.685944 4.591382 2.147494 41 H 4.901566 7.150111 6.297526 9.789718 6.929752 42 H 7.639267 10.054106 9.632432 13.940124 10.624542 43 H 6.509125 8.770630 8.658552 13.618181 9.865806 44 H 3.392237 5.164236 5.014756 9.866622 6.127701 45 H 2.565419 3.951439 3.545407 8.112947 4.480143 46 H 2.769610 4.794696 4.199920 8.596330 5.102758 47 H 2.685560 4.465645 4.390920 9.442417 5.585123 48 H 3.436812 5.699337 5.407598 10.257418 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076672 9.033578 7.932793 6.724834 27 C 8.709863 9.618338 9.377315 8.163376 7.079402 28 C 10.089998 11.000044 10.736934 9.502258 8.441025 29 C 10.843788 11.852817 11.716163 10.537000 9.395261 30 C 10.318868 11.426591 11.451796 10.367497 9.138376 31 C 8.964739 10.094999 10.179223 9.145868 7.886341 32 H 7.897538 8.335251 8.060447 7.304317 6.809270 33 H 9.087449 10.043639 10.099950 9.205135 8.157510 34 H 5.115461 6.004632 5.847291 4.733867 3.548329 35 H 6.797511 8.066114 8.394966 7.543246 6.170642 36 H 2.929035 4.246050 5.260265 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272968 9.067193 8.694533 7.427788 6.444706 42 H 11.920664 12.919043 12.754170 11.554670 10.434260 43 H 11.041196 12.201025 12.310001 11.272543 10.010956 44 H 7.082596 8.235379 8.546619 7.776923 6.547538 45 H 5.411766 6.506775 6.803259 6.090296 4.907042 46 H 6.456054 7.444778 7.324454 6.170504 4.939498 47 H 6.779983 7.937470 8.092203 7.129664 5.816552 48 H 7.837409 8.941977 8.944482 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640691 5.631299 6.456327 7.219617 7.227909 33 H 3.152487 3.658001 4.063044 4.065640 3.606336 34 H 3.200945 3.616460 4.999114 5.880345 5.636885 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308863 8.321404 9.603042 10.028558 9.212132 37 H 8.334622 9.148342 10.513970 11.153644 10.504643 38 H 10.052105 10.639382 12.022757 12.845434 12.372760 39 H 8.157779 8.204724 9.491523 10.619052 10.590747 40 H 5.910549 6.148738 7.488541 8.492653 8.328190 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966471 4.032629 45 H 3.460641 4.489146 5.708235 6.127470 5.420821 46 H 3.319625 3.649799 4.730400 5.436789 5.220570 47 H 4.009142 4.725437 5.636444 5.960556 5.409209 48 H 2.672753 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486602 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990290 4.953280 0.000000 35 H 2.825546 7.126417 4.792968 3.492464 0.000000 36 H 7.857272 8.765697 8.580916 5.244059 5.209955 37 H 9.128945 8.357983 9.264586 5.643347 6.806751 38 H 11.025908 9.087054 10.880684 7.026846 8.932866 39 H 9.444513 7.352845 9.477960 5.018019 8.082230 40 H 7.134412 6.450996 7.574985 2.764765 5.631660 41 H 3.363251 5.289474 4.212876 3.180146 4.519881 42 H 3.383837 8.000982 4.830041 6.932882 6.050257 43 H 2.132238 8.015229 4.114580 6.555060 4.560111 44 H 2.794207 5.157316 2.689432 3.641586 2.568129 45 H 4.096455 4.594616 3.789567 2.556012 3.026345 46 H 4.243846 7.403121 6.244640 2.663196 3.059891 47 H 4.431885 8.588535 6.842328 3.894755 2.516295 48 H 3.073289 7.889849 5.746777 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296450 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822766 10.110537 7.366449 5.468156 42 H 11.089902 12.235960 13.916801 11.595889 9.511482 43 H 9.717339 11.142970 13.115234 11.548810 9.243351 44 H 6.059928 7.092743 9.040049 8.291448 6.109568 45 H 4.859926 5.513356 7.323160 6.660683 4.598795 46 H 5.802610 6.887160 8.469314 6.397191 4.059775 47 H 5.352933 6.961958 8.866394 7.548824 5.158632 48 H 6.692608 8.111360 9.929702 8.104576 5.718504 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471063 5.965367 4.506806 0.000000 45 H 4.571999 7.185128 6.065804 1.770809 0.000000 46 H 3.491019 6.391099 6.054252 4.763604 4.407404 47 H 4.894163 6.874333 5.987933 4.915782 4.826603 48 H 3.557144 5.135882 4.550700 4.420697 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797856893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3242 383. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000018 0.000000192 -0.000000159 2 9 0.000000212 0.000000604 0.000000265 3 9 0.000000176 0.000000712 0.000000185 4 8 -0.000000003 0.000000228 -0.000000156 5 7 0.000000306 -0.000000020 0.000000311 6 7 0.000000195 -0.000000257 0.000000416 7 7 0.000000188 0.000000019 0.000000795 8 7 -0.000000184 -0.000000295 -0.000000206 9 7 -0.000000417 -0.000001310 -0.000000588 10 6 0.000000318 -0.000000308 0.000000453 11 6 0.000000362 0.000000149 0.000000665 12 6 0.000000081 -0.000000036 0.000000250 13 6 0.000000087 0.000000282 0.000000034 14 6 -0.000000004 0.000000201 -0.000000029 15 6 -0.000000025 0.000000474 -0.000000238 16 6 -0.000000030 0.000000141 -0.000000096 17 6 -0.000000150 -0.000000142 -0.000000246 18 6 -0.000000095 -0.000000220 -0.000000310 19 6 -0.000000677 -0.000001016 -0.000000697 20 6 -0.000000182 -0.000000521 -0.000000344 21 6 -0.000000203 -0.000000662 -0.000000340 22 6 -0.000000117 -0.000000959 -0.000000517 23 6 -0.000000302 -0.000000921 -0.000000443 24 6 -0.000000371 -0.000000764 -0.000000204 25 6 -0.000000339 -0.000000515 -0.000000350 26 6 0.000000174 0.000000393 0.000000248 27 6 0.000000142 0.000000489 0.000000173 28 6 0.000000173 0.000000664 0.000000236 29 6 0.000000307 0.000000843 0.000000294 30 6 0.000000264 0.000000794 0.000000344 31 6 0.000000220 0.000000654 0.000000316 32 1 0.000000272 -0.000000393 0.000000586 33 1 0.000000349 0.000000234 0.000000670 34 1 -0.000000070 -0.000000113 0.000000005 35 1 0.000000036 0.000000429 0.000000008 36 1 -0.000000194 -0.000000242 -0.000000276 37 1 -0.000000257 -0.000000610 -0.000000289 38 1 -0.000000342 -0.000001007 -0.000000450 39 1 -0.000000401 -0.000000728 -0.000000500 40 1 -0.000000248 -0.000000342 -0.000000403 41 1 0.000000089 0.000000349 0.000000053 42 1 0.000000297 0.000000987 0.000000368 43 1 0.000000336 0.000000927 0.000000399 44 1 0.000000221 0.000000229 0.000000348 45 1 0.000000170 -0.000000041 0.000000281 46 1 -0.000000151 0.000000356 -0.000000321 47 1 -0.000000159 0.000000464 -0.000000363 48 1 -0.000000036 0.000000607 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 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 0.000000484 RMS 0.000000098 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 113 DE= 4.46D-11 DEPred=-1.45D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00257 0.00289 0.00376 0.00589 0.00682 Eigenvalues --- 0.00818 0.01025 0.01182 0.01624 0.01657 Eigenvalues --- 0.01827 0.01941 0.02004 0.02113 0.02128 Eigenvalues --- 0.02175 0.02192 0.02207 0.02227 0.02235 Eigenvalues --- 0.02237 0.02242 0.02257 0.02263 0.02275 Eigenvalues --- 0.02287 0.02302 0.02326 0.02381 0.02499 Eigenvalues --- 0.02568 0.02659 0.02769 0.03254 0.04403 Eigenvalues --- 0.04733 0.04945 0.05063 0.05351 0.05515 Eigenvalues --- 0.05617 0.06008 0.06682 0.06873 0.06911 Eigenvalues --- 0.07736 0.08440 0.08722 0.09471 0.12477 Eigenvalues --- 0.14667 0.15541 0.15756 0.15937 0.15977 Eigenvalues --- 0.15994 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16031 0.16058 0.16314 0.17410 0.17938 Eigenvalues --- 0.19085 0.19276 0.21226 0.21977 0.22091 Eigenvalues --- 0.22928 0.23117 0.23417 0.23602 0.23902 Eigenvalues --- 0.24131 0.24616 0.24892 0.24986 0.25072 Eigenvalues --- 0.25107 0.25511 0.25938 0.26436 0.26902 Eigenvalues --- 0.28593 0.29442 0.30224 0.30270 0.31759 Eigenvalues --- 0.33099 0.33303 0.34296 0.34583 0.34672 Eigenvalues --- 0.34747 0.34959 0.35030 0.35457 0.35530 Eigenvalues --- 0.35549 0.35575 0.35600 0.35606 0.35780 Eigenvalues --- 0.35978 0.35992 0.36202 0.36328 0.38392 Eigenvalues --- 0.39558 0.40137 0.41051 0.42555 0.42773 Eigenvalues --- 0.43406 0.43663 0.45435 0.46085 0.46203 Eigenvalues --- 0.47215 0.47372 0.47486 0.47888 0.48344 Eigenvalues --- 0.48486 0.48943 0.50564 0.51425 0.52142 Eigenvalues --- 0.52880 0.53802 0.55186 0.57689 0.60481 Eigenvalues --- 0.65249 0.66969 1.29732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.55025970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57161092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00001 0.00001 3.11370 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00001 0.00001 1.25202 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85720 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95496 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11393 -0.00000 0.00000 -0.00001 -0.00001 -3.11394 D13 0.03569 -0.00000 0.00000 -0.00001 -0.00001 0.03568 D14 -1.56989 0.00000 0.00000 0.00001 0.00001 -1.56988 D15 2.57074 -0.00000 0.00000 0.00001 0.00001 2.57075 D16 0.53017 0.00000 0.00000 0.00001 0.00001 0.53018 D17 1.53867 0.00000 0.00000 0.00002 0.00002 1.53869 D18 -0.60389 0.00000 0.00000 0.00002 0.00002 -0.60387 D19 -2.64446 0.00000 0.00000 0.00002 0.00002 -2.64444 D20 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D21 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D24 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13530 -0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 0.00000 -0.00001 -0.00001 -3.12028 D28 0.01262 -0.00000 0.00000 0.00000 0.00000 0.01262 D29 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91502 0.00000 0.00000 0.00001 0.00001 0.91503 D31 3.03145 0.00000 0.00000 0.00001 0.00001 3.03146 D32 -1.13342 0.00000 0.00000 0.00001 0.00001 -1.13341 D33 3.04278 0.00000 0.00000 0.00001 0.00001 3.04279 D34 -1.12397 0.00000 0.00000 0.00001 0.00001 -1.12396 D35 0.99434 0.00000 0.00000 0.00001 0.00001 0.99435 D36 -1.14985 0.00000 0.00000 0.00001 0.00001 -1.14984 D37 0.96658 -0.00000 0.00000 0.00001 0.00001 0.96659 D38 3.08489 0.00000 0.00000 0.00001 0.00001 3.08491 D39 -1.04974 -0.00000 0.00000 0.00001 0.00001 -1.04973 D40 1.08010 0.00000 0.00000 0.00001 0.00001 1.08011 D41 -3.13786 -0.00000 0.00000 0.00001 0.00001 -3.13785 D42 3.12194 0.00000 0.00000 0.00001 0.00001 3.12195 D43 -1.03141 0.00000 0.00000 0.00001 0.00001 -1.03140 D44 1.03382 -0.00000 0.00000 0.00001 0.00001 1.03383 D45 1.01216 -0.00000 0.00000 0.00001 0.00001 1.01217 D46 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14118 D47 -1.07596 -0.00000 0.00000 0.00001 0.00001 -1.07595 D48 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0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.012091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976126 7.927298 6.670288 2 9 0 -1.999787 10.813973 2.821637 3 9 0 2.358003 9.390884 -0.063525 4 8 0 1.085918 8.421965 4.459205 5 7 0 1.126905 11.192025 5.092785 6 7 0 2.131392 10.913725 5.954338 7 7 0 2.718871 12.602343 4.577002 8 7 0 -0.490005 7.382024 6.489531 9 7 0 3.765233 4.253712 11.995083 10 6 0 3.058242 11.782611 5.605687 11 6 0 1.499028 12.197966 4.282332 12 6 0 -0.103099 10.428072 5.111495 13 6 0 -0.055680 9.191852 4.174609 14 6 0 -1.349047 8.335748 4.370747 15 6 0 -1.361795 7.112854 3.442868 16 6 0 -1.474877 7.878246 5.800913 17 6 0 -2.192336 7.232067 8.032931 18 6 0 -0.872887 7.015636 7.765427 19 6 0 2.983639 4.723189 11.282504 20 6 0 0.122261 6.433581 8.683380 21 6 0 -0.113944 6.374964 10.060934 22 6 0 0.817859 5.813074 10.915501 23 6 0 2.013629 5.304207 10.400050 24 6 0 2.264793 5.365261 9.026979 25 6 0 1.323962 5.926321 8.180225 26 6 0 0.064279 9.651573 2.725018 27 6 0 1.173763 9.302391 1.959476 28 6 0 1.274982 9.743795 0.651905 29 6 0 0.308100 10.531839 0.054440 30 6 0 -0.803972 10.887737 0.806869 31 6 0 -0.902305 10.445322 2.112528 32 1 0 4.010743 11.832305 6.114278 33 1 0 0.857104 12.599604 3.511688 34 1 0 0.928660 7.988718 5.319975 35 1 0 -2.207868 8.968096 4.136632 36 1 0 -2.742458 7.007165 8.933776 37 1 0 -1.027037 6.786713 10.475331 38 1 0 0.628493 5.773574 11.981774 39 1 0 3.192710 4.971314 8.629067 40 1 0 1.513635 5.968863 7.114991 41 1 0 1.952175 8.688747 2.391549 42 1 0 0.426756 10.856155 -0.972139 43 1 0 -1.595483 11.502493 0.395457 44 1 0 -0.928345 11.083133 4.832852 45 1 0 -0.246555 10.104540 6.141777 46 1 0 -0.475945 6.499777 3.616265 47 1 0 -2.249438 6.504231 3.627348 48 1 0 -1.371508 7.421325 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908996 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651213 4.233782 4.797092 0.000000 5 N 5.475565 3.882942 5.598861 2.841890 0.000000 6 N 5.959703 5.185595 6.211688 3.088253 1.352301 7 N 7.659692 5.342781 5.654926 4.489541 2.188467 8 N 2.551626 5.245109 7.422210 2.772586 4.368227 9 N 9.343158 12.665883 13.182596 9.019008 10.136206 10 C 7.239503 5.854302 6.192791 4.061826 2.083729 11 C 6.630833 4.036183 5.244427 3.802648 1.344332 12 C 4.115579 2.998298 5.823539 2.421510 1.448061 13 C 4.044319 2.870777 4.881317 1.406046 2.498449 14 C 2.846420 2.994128 5.875227 2.438096 3.848375 15 C 3.699409 3.806737 5.596526 2.956012 5.055244 16 C 1.735502 4.215461 7.167334 2.941680 4.272218 17 C 1.718857 6.326509 9.535128 4.993428 5.945005 18 C 2.540487 6.335482 8.796189 4.092161 5.346439 19 C 8.188874 11.555019 12.284591 7.989975 9.143628 20 C 3.985441 7.619118 9.500133 4.767175 6.045202 21 C 4.700884 8.698772 10.849468 6.083523 7.030383 22 C 6.073393 9.922639 11.649539 6.968639 7.933009 23 C 6.759392 10.193006 11.238590 6.773086 7.976198 24 C 6.291682 9.294158 9.942413 5.621187 7.122068 25 C 4.977406 7.978152 9.001769 4.486746 6.107270 26 C 5.270895 2.370839 3.620097 2.358619 3.018027 27 C 6.426834 3.619339 2.345802 2.651700 3.659309 28 C 7.588973 4.071502 1.345110 4.034664 4.673405 29 C 7.831935 3.614321 2.348999 4.945556 5.146961 30 C 6.918246 2.344078 3.605030 4.794922 4.710622 31 C 5.604851 1.357648 4.059144 3.681562 3.682010 32 H 8.023376 6.928561 6.845242 4.787932 3.125689 33 H 6.819153 3.438963 5.032964 4.289850 2.133996 34 H 4.132127 4.774889 5.743793 0.976401 3.217467 35 H 2.844801 2.275912 6.218299 3.354301 4.120776 36 H 2.454511 7.238894 10.613587 6.056393 6.873007 37 H 4.424731 8.703109 11.371354 6.582735 7.281349 38 H 6.770797 10.780612 12.695092 7.988257 8.778735 39 H 7.115420 9.737810 9.787262 5.808039 7.447825 40 H 4.918454 7.365603 7.997141 3.640583 5.614294 41 H 6.570811 4.507722 2.585552 2.257604 3.774142 42 H 8.863662 4.503623 2.588884 5.988262 6.114436 43 H 7.352666 2.554187 4.505509 5.761390 5.438077 44 H 4.186749 2.294651 6.135006 3.358376 2.074482 45 H 3.531326 3.821053 6.767481 2.727195 2.041910 46 H 4.197115 4.643901 5.470888 2.616251 5.173629 47 H 3.436958 4.391512 6.571440 3.936279 5.960085 48 H 4.593345 3.476466 4.882474 3.360997 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430695 6.419220 0.000000 9 N 9.138698 11.217060 7.629186 0.000000 10 C 1.317411 1.358429 5.721573 9.899926 0.000000 11 C 2.201082 1.318472 5.658735 11.301919 2.086849 12 C 2.437045 3.602312 3.365575 10.023497 3.474633 13 C 3.303871 4.414918 2.970351 10.007218 4.296106 14 C 4.611635 5.898672 2.477255 10.047356 5.729759 15 C 5.740771 6.933440 3.180350 10.373113 6.783889 16 C 4.716232 6.434484 1.300156 8.886154 5.985929 17 C 6.047294 8.056257 2.302716 7.749959 7.359859 18 C 5.244123 7.367366 1.381575 6.857868 6.545403 19 C 8.212090 10.349635 6.489083 1.157180 9.059098 20 C 5.617470 7.852284 2.467263 5.384277 6.834054 21 C 6.519664 8.768045 3.729680 4.825832 7.691205 22 C 7.235685 9.480749 4.874558 3.504871 8.297518 23 C 7.158555 9.363122 5.087009 2.591483 8.126921 24 C 6.343845 8.507870 4.253808 3.506637 7.315544 25 C 5.520934 7.713511 2.875411 4.828102 6.628129 26 C 4.036643 4.379926 4.430535 11.347601 4.669410 27 C 4.412751 4.486478 5.193970 11.529019 4.795583 28 C 5.497087 5.065817 6.539956 12.845623 5.645950 29 C 6.187004 5.527420 7.208932 13.926435 6.320132 30 C 5.925662 5.437297 6.684403 13.786372 6.224641 31 C 4.917542 4.882550 5.358353 12.561323 5.447609 32 H 2.097936 2.150607 6.340548 9.595791 1.080922 33 H 3.229944 2.145013 6.156736 12.250678 3.146001 34 H 3.225623 5.004239 1.936117 8.158031 4.360089 35 H 5.091041 6.137950 3.317049 10.938857 6.149108 36 H 6.920453 8.950621 3.344906 7.700853 8.217614 37 H 6.888199 9.090857 4.065637 5.629528 8.084673 38 H 8.062868 10.287489 5.831199 3.485584 9.092123 39 H 6.602486 8.653114 4.894030 3.488953 7.453367 40 H 5.116678 7.203960 2.530375 5.641519 6.201892 41 H 4.204297 4.547556 4.946234 10.732408 4.596310 42 H 7.133385 6.252674 8.281701 14.929385 7.144987 43 H 6.718437 6.108080 7.438958 14.691270 6.991575 44 H 3.263191 3.959248 4.078595 10.953000 4.120609 45 H 2.518837 4.181064 2.755412 9.197164 3.744996 46 H 5.634512 6.954940 3.005698 9.655930 6.660076 47 H 6.637031 7.922936 3.472495 10.547989 7.742519 48 H 6.093247 6.951988 4.187377 11.338378 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386066 1.551852 0.000000 14 C 4.799591 2.545371 1.563388 0.000000 15 C 5.894690 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976355 2.526767 1.506824 2.481732 17 C 7.235559 4.807718 4.826252 3.916739 4.666122 18 C 6.679407 4.390974 4.277584 3.673320 4.351207 19 C 10.347887 8.952933 8.929087 8.921611 9.276486 20 C 7.381927 5.363312 5.288548 4.937792 5.488789 21 C 8.360698 6.397246 6.525878 6.143971 6.774984 22 C 9.231997 7.472139 7.590707 7.341197 7.891804 23 C 9.231208 7.661811 7.625742 7.539915 7.941478 24 C 8.353677 6.824220 6.600976 6.600313 6.883931 25 C 7.386321 5.631995 5.349024 5.240461 5.573481 26 C 3.311774 2.515201 1.525466 2.537185 2.999014 27 C 3.726367 3.582283 2.535855 3.621214 3.663819 28 C 4.387841 4.717551 3.805883 4.764232 4.654451 29 C 4.697804 5.074806 4.347837 5.118540 5.095042 30 C 4.370281 4.385467 3.844169 4.417123 4.637823 31 C 3.680518 3.103680 2.557369 3.122408 3.617496 32 H 3.130247 4.461069 5.222079 6.632734 7.633729 33 H 1.080404 2.863027 3.589626 4.877043 5.918841 34 H 4.372619 2.656773 1.930886 2.491869 3.088179 35 H 4.918777 2.740792 2.164122 1.091901 2.153851 36 H 8.159078 5.768766 5.885686 4.952571 5.662814 37 H 8.603250 6.548580 6.813761 6.306279 7.047976 38 H 10.065389 8.330686 8.550120 8.270619 8.869489 39 H 8.601579 7.280926 6.943139 7.076741 7.226781 40 H 6.842944 5.149016 4.636405 4.618221 4.802218 41 H 4.011860 3.827206 2.732013 3.865216 3.817212 42 H 5.528082 6.121650 5.430623 6.168659 6.058342 43 H 5.016720 5.061877 4.689568 5.088412 5.348856 44 H 2.727282 1.089852 2.184439 2.817562 4.228836 45 H 3.299550 1.089373 2.176967 2.735080 4.180677 46 H 6.067415 4.219743 2.781302 2.168488 1.091173 47 H 6.848257 4.712324 3.512176 2.172050 1.091955 48 H 5.883354 4.245272 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869731 6.254619 5.764735 10.297679 6.772068 27 C 4.878537 7.245945 6.567122 10.543415 7.385568 28 C 6.128155 8.532914 7.915705 11.880052 8.763040 29 C 6.575904 8.988715 8.556736 12.921623 9.554520 30 C 5.869210 8.216292 7.963633 12.731323 9.095979 31 C 4.530111 6.858598 6.612026 11.486158 7.766589 32 H 6.769403 7.957488 7.055242 8.849014 7.132097 33 H 5.741943 7.651874 7.229652 11.267016 8.081227 34 H 2.453670 4.203958 3.189466 7.101998 3.792258 35 H 2.120113 4.265581 4.331562 9.799718 5.703173 36 H 3.490039 1.079229 2.204633 6.597064 2.932287 37 H 4.821016 2.742550 2.723921 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901568 7.150111 6.297527 9.789722 6.929755 42 H 7.639266 10.054101 9.632431 13.940130 10.624544 43 H 6.509122 8.770620 8.658551 13.618191 9.865809 44 H 3.392218 5.164193 5.014739 9.866637 6.127697 45 H 2.565414 3.951409 3.545400 8.112963 4.480147 46 H 2.769609 4.794704 4.199908 8.596291 5.102734 47 H 2.685563 4.465666 4.390914 9.442384 5.585106 48 H 3.436812 5.699347 5.407590 10.257388 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384538 0.000000 26 C 8.036392 9.076671 9.033585 7.932808 6.724847 27 C 8.709859 9.618335 9.377320 8.163390 7.079415 28 C 10.089993 11.000042 10.736939 9.502270 8.441036 29 C 10.843784 11.852816 11.716169 10.537012 9.395272 30 C 10.318865 11.426591 11.451803 10.367510 9.138387 31 C 8.964736 10.095000 10.179231 9.145882 7.886354 32 H 7.897576 8.335310 8.060544 7.304439 6.809374 33 H 9.087448 10.043654 10.099995 9.205202 8.157567 34 H 5.115459 6.004632 5.847300 4.733884 3.548347 35 H 6.797514 8.066117 8.394970 7.543249 6.170644 36 H 2.929035 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272963 9.067190 8.694537 7.427801 6.444720 42 H 11.920660 12.919041 12.754175 11.554682 10.434271 43 H 11.041194 12.201026 12.310009 11.272556 10.010967 44 H 7.082580 8.235373 8.546630 7.776946 6.547557 45 H 5.411757 6.506773 6.803272 6.090322 4.907067 46 H 6.456035 7.444753 7.324419 6.170462 4.939458 47 H 6.779976 7.937454 8.092174 7.129624 5.816515 48 H 7.837398 8.941960 8.944455 7.836937 6.554065 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640679 5.631279 6.456298 7.219586 7.227883 33 H 3.152508 3.658039 4.063081 4.065664 3.606343 34 H 3.200944 3.616458 4.999111 5.880342 5.636883 35 H 2.760878 4.035738 4.987512 5.043776 4.091854 36 H 7.308853 8.321400 9.603038 10.028551 9.212121 37 H 8.334611 9.148330 10.513959 11.153633 10.504633 38 H 10.052101 10.639376 12.022751 12.845429 12.372757 39 H 8.157800 8.204744 9.491542 10.619070 10.590766 40 H 5.910570 6.148760 7.488560 8.492670 8.328206 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980728 4.912107 4.966482 4.032641 45 H 3.460641 4.489141 5.708232 6.127471 5.420826 46 H 3.319635 3.649812 4.730415 5.436804 5.220584 47 H 4.009145 4.725442 5.636450 5.960562 5.409214 48 H 2.672756 3.194921 3.929411 4.240297 3.855388 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435657 4.990323 4.953312 0.000000 35 H 2.825542 7.126423 4.792959 3.492462 0.000000 36 H 7.857259 8.765687 8.580866 5.244054 5.209954 37 H 9.128936 8.357991 9.264558 5.643338 6.806754 38 H 11.025906 9.087098 10.880685 7.026843 8.932870 39 H 9.444533 7.352996 9.478051 5.018041 8.082232 40 H 7.134429 6.451118 7.575061 2.764795 5.631661 41 H 3.363251 5.289459 4.212920 3.180142 4.519879 42 H 3.383837 8.000946 4.830064 6.932879 6.050252 43 H 2.132238 8.015202 4.114575 6.555059 4.560107 44 H 2.794217 5.157316 2.689421 3.641588 2.568128 45 H 4.096461 4.594618 3.789561 2.556011 3.026361 46 H 4.243858 7.403128 6.244665 2.663173 3.059891 47 H 4.431890 8.588543 6.842336 3.894739 2.516293 48 H 3.073299 7.889844 5.746794 3.763149 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743456 4.291361 4.950474 2.471199 0.000000 41 H 8.226058 8.822753 10.110529 7.366470 5.468180 42 H 11.089896 12.235949 13.916796 11.595906 9.511498 43 H 9.717325 11.142961 13.115233 11.548828 9.243366 44 H 6.059876 7.092710 9.040036 8.291482 6.109598 45 H 4.859889 5.513332 7.323151 6.660718 4.598830 46 H 5.802624 6.887150 8.469292 6.397142 4.059727 47 H 5.352960 6.961963 8.866385 7.548775 5.158584 48 H 6.692623 8.111356 9.929689 8.104538 5.718468 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965379 4.506818 0.000000 45 H 4.571990 7.185129 6.065812 1.770810 0.000000 46 H 3.491029 6.391115 6.054266 4.763602 4.407397 47 H 4.894166 6.874340 5.987938 4.915778 4.826606 48 H 3.557140 5.135891 4.550713 4.420703 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724357 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792349033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000025 0.000014 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2849 2393. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 0.000000118 -0.000000068 2 9 0.000000405 0.000000572 0.000000304 3 9 0.000000360 0.000000623 0.000000037 4 8 0.000000247 -0.000000244 0.000000218 5 7 0.000000203 0.000000250 0.000000401 6 7 0.000000162 -0.000000035 0.000000838 7 7 0.000000506 0.000000279 0.000000885 8 7 -0.000000286 0.000000286 -0.000000312 9 7 -0.000000588 -0.000001288 -0.000000665 10 6 0.000000188 -0.000000608 0.000000065 11 6 0.000000323 -0.000000305 0.000000599 12 6 0.000000171 -0.000000175 0.000000208 13 6 -0.000000235 0.000000518 -0.000000065 14 6 0.000000027 0.000000385 -0.000000034 15 6 -0.000000144 0.000000508 -0.000000201 16 6 0.000000392 -0.000000298 -0.000000075 17 6 -0.000000252 -0.000000249 -0.000000334 18 6 -0.000000112 -0.000000271 -0.000000215 19 6 -0.000000213 -0.000001127 -0.000000424 20 6 -0.000000246 -0.000000448 -0.000000351 21 6 -0.000000299 -0.000000741 -0.000000323 22 6 -0.000000406 -0.000000829 -0.000000438 23 6 -0.000000409 -0.000000915 -0.000000490 24 6 -0.000000344 -0.000000675 -0.000000545 25 6 -0.000000157 -0.000000457 -0.000000368 26 6 0.000000090 0.000000518 0.000000206 27 6 0.000000293 0.000000423 0.000000059 28 6 -0.000000132 0.000000725 0.000000476 29 6 0.000000344 0.000000871 0.000000202 30 6 0.000000350 0.000000795 0.000000333 31 6 0.000000048 0.000000640 0.000000370 32 1 0.000000215 -0.000000377 0.000000556 33 1 0.000000354 0.000000346 0.000000584 34 1 0.000000078 -0.000000053 -0.000000040 35 1 0.000000028 0.000000454 0.000000055 36 1 -0.000000212 -0.000000300 -0.000000293 37 1 -0.000000233 -0.000000714 -0.000000247 38 1 -0.000000391 -0.000001047 -0.000000396 39 1 -0.000000325 -0.000000719 -0.000000526 40 1 -0.000000206 -0.000000368 -0.000000369 41 1 0.000000035 0.000000367 -0.000000001 42 1 0.000000277 0.000000990 0.000000380 43 1 0.000000325 0.000000952 0.000000420 44 1 0.000000198 0.000000253 0.000000305 45 1 0.000000085 -0.000000063 0.000000229 46 1 -0.000000129 0.000000347 -0.000000333 47 1 -0.000000124 0.000000492 -0.000000361 48 1 -0.000000030 0.000000593 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000090 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 114 DE= -6.78D-11 DEPred=-4.01D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00266 0.00294 0.00387 0.00484 0.00757 Eigenvalues --- 0.00814 0.01016 0.01233 0.01616 0.01653 Eigenvalues --- 0.01827 0.01941 0.01996 0.02115 0.02128 Eigenvalues --- 0.02175 0.02190 0.02207 0.02222 0.02232 Eigenvalues --- 0.02236 0.02239 0.02258 0.02263 0.02273 Eigenvalues --- 0.02283 0.02302 0.02322 0.02384 0.02496 Eigenvalues --- 0.02567 0.02657 0.02769 0.03248 0.04356 Eigenvalues --- 0.04778 0.05020 0.05059 0.05328 0.05515 Eigenvalues --- 0.05617 0.06021 0.06728 0.06897 0.07353 Eigenvalues --- 0.07740 0.08402 0.08765 0.09434 0.12397 Eigenvalues --- 0.14845 0.15223 0.15755 0.15916 0.15980 Eigenvalues --- 0.15996 0.16000 0.16001 0.16006 0.16014 Eigenvalues --- 0.16032 0.16047 0.16332 0.17401 0.18101 Eigenvalues --- 0.19070 0.19128 0.21090 0.21881 0.22010 Eigenvalues --- 0.22778 0.23087 0.23447 0.23608 0.23828 Eigenvalues --- 0.24158 0.24601 0.24889 0.24961 0.25049 Eigenvalues --- 0.25111 0.25404 0.25900 0.26420 0.26518 Eigenvalues --- 0.28619 0.29477 0.30149 0.30363 0.32281 Eigenvalues --- 0.33334 0.33464 0.34191 0.34620 0.34681 Eigenvalues --- 0.34792 0.34968 0.35028 0.35471 0.35529 Eigenvalues --- 0.35544 0.35571 0.35584 0.35603 0.35789 Eigenvalues --- 0.35985 0.36006 0.36262 0.36294 0.38392 Eigenvalues --- 0.39543 0.40098 0.40722 0.42449 0.42672 Eigenvalues --- 0.43394 0.43500 0.45764 0.46046 0.46148 Eigenvalues --- 0.47221 0.47392 0.47639 0.47921 0.48317 Eigenvalues --- 0.48530 0.49089 0.50402 0.51386 0.52020 Eigenvalues --- 0.52923 0.53800 0.55160 0.57373 0.60048 Eigenvalues --- 0.65427 0.66938 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.36514133D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66060662D-03 Quartic linear search produced a step of -0.14107. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 -0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 -0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 -0.00000 -0.00000 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2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11370 -0.00000 -0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 0.00000 -0.00000 0.00000 0.00000 1.25202 D6 -0.85720 -0.00000 -0.00000 0.00000 0.00000 -0.85720 D7 -2.95496 -0.00000 -0.00000 0.00000 0.00000 -2.95496 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 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-3.14101 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.482555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976127 7.927305 6.670293 2 9 0 -1.999777 10.813983 2.821643 3 9 0 2.357999 9.390868 -0.063526 4 8 0 1.085918 8.421958 4.459206 5 7 0 1.126913 11.192028 5.092773 6 7 0 2.131412 10.913728 5.954311 7 7 0 2.718865 12.602356 4.576974 8 7 0 -0.490006 7.382028 6.489538 9 7 0 3.765229 4.253706 11.995085 10 6 0 3.058255 11.782619 5.605649 11 6 0 1.499019 12.197975 4.282320 12 6 0 -0.103089 10.428071 5.111497 13 6 0 -0.055677 9.191851 4.174612 14 6 0 -1.349047 8.335752 4.370753 15 6 0 -1.361801 7.112856 3.442876 16 6 0 -1.474877 7.878252 5.800920 17 6 0 -2.192339 7.232069 8.032935 18 6 0 -0.872890 7.015637 7.765433 19 6 0 2.983636 4.723184 11.282507 20 6 0 0.122257 6.433579 8.683385 21 6 0 -0.113967 6.374921 10.060934 22 6 0 0.817837 5.813031 10.915500 23 6 0 2.013625 5.304204 10.400053 24 6 0 2.264807 5.365298 9.026988 25 6 0 1.323976 5.926359 8.180234 26 6 0 0.064282 9.651571 2.725021 27 6 0 1.173762 9.302382 1.959477 28 6 0 1.274981 9.743785 0.651906 29 6 0 0.308103 10.531835 0.054442 30 6 0 -0.803966 10.887739 0.806873 31 6 0 -0.902299 10.445325 2.112532 32 1 0 4.010763 11.832315 6.114226 33 1 0 0.857082 12.599613 3.511687 34 1 0 0.928659 7.988710 5.319976 35 1 0 -2.207867 8.968103 4.136639 36 1 0 -2.742464 7.007167 8.933778 37 1 0 -1.027075 6.786636 10.475329 38 1 0 0.628454 5.773497 11.981769 39 1 0 3.192739 4.971382 8.629079 40 1 0 1.513665 5.968932 7.115004 41 1 0 1.952171 8.688734 2.391548 42 1 0 0.426758 10.856151 -0.972137 43 1 0 -1.595474 11.502500 0.395462 44 1 0 -0.928339 11.083131 4.832861 45 1 0 -0.246533 10.104541 6.141782 46 1 0 -0.475956 6.499774 3.616276 47 1 0 -2.249448 6.504239 3.627356 48 1 0 -1.371510 7.421326 2.396187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908999 0.000000 3 F 8.714311 5.416610 0.000000 4 O 4.651214 4.233783 4.797091 0.000000 5 N 5.475574 3.882929 5.598854 2.841896 0.000000 6 N 5.959724 5.185584 6.211667 3.088255 1.352301 7 N 7.659701 5.342757 5.654920 4.489557 2.188467 8 N 2.551626 5.245110 7.422211 2.772587 4.368235 9 N 9.343159 12.665882 13.182595 9.019008 10.136218 10 C 7.239521 5.854283 6.192768 4.061833 2.083728 11 C 6.630834 4.036160 5.244432 3.802663 1.344332 12 C 4.115583 2.998297 5.823539 2.421510 1.448062 13 C 4.044320 2.870778 4.881316 1.406047 2.498449 14 C 2.846419 2.994131 5.875226 2.438095 3.848376 15 C 3.699404 3.806742 5.596526 2.956011 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272223 17 C 1.718857 6.326512 9.535128 4.993430 5.945019 18 C 2.540487 6.335485 8.796190 4.092163 5.346453 19 C 8.188875 11.555019 12.284590 7.989975 9.143640 20 C 3.985441 7.619120 9.500133 4.767177 6.045217 21 C 4.700883 8.698786 10.849481 6.083538 7.030428 22 C 6.073392 9.922650 11.649550 6.968651 7.933050 23 C 6.759393 10.193006 11.238590 6.773086 7.976211 24 C 6.291683 9.294146 9.942400 5.621172 7.122052 25 C 4.977408 7.978139 9.001755 4.486728 6.107251 26 C 5.270896 2.370839 3.620097 2.358619 3.018019 27 C 6.426834 3.619339 2.345802 2.651699 3.659303 28 C 7.588972 4.071502 1.345110 4.034663 4.673396 29 C 7.831936 3.614321 2.348999 4.945556 5.146949 30 C 6.918247 2.344078 3.605030 4.794922 4.710608 31 C 5.604852 1.357647 4.059144 3.681562 3.681997 32 H 8.023399 6.928542 6.845211 4.787938 3.125688 33 H 6.819145 3.438936 5.032985 4.289868 2.133996 34 H 4.132128 4.774891 5.743792 0.976401 3.217479 35 H 2.844800 2.275915 6.218299 3.354302 4.120775 36 H 2.454510 7.238897 10.613587 6.056396 6.873023 37 H 4.424729 8.703137 11.371377 6.582762 7.281418 38 H 6.770795 10.780631 12.695110 7.988276 8.778792 39 H 7.115422 9.737788 9.787237 5.808012 7.447786 40 H 4.918457 7.365579 7.997114 3.640545 5.614243 41 H 6.570811 4.507723 2.585551 2.257604 3.774142 42 H 8.863662 4.503623 2.588884 5.988262 6.114423 43 H 7.352668 2.554187 4.505509 5.761391 5.438062 44 H 4.186744 2.294650 6.135012 3.358376 2.074481 45 H 3.531340 3.821059 6.767478 2.727192 2.041911 46 H 4.197108 4.643907 5.470893 2.616251 5.173632 47 H 3.436953 4.391515 6.571438 3.936278 5.960086 48 H 4.593342 3.476472 4.882470 3.360992 5.266107 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430712 6.419236 0.000000 9 N 9.138720 11.217095 7.629185 0.000000 10 C 1.317411 1.358429 5.721592 9.899961 0.000000 11 C 2.201082 1.318472 5.658743 11.301940 2.086848 12 C 2.437046 3.602312 3.365573 10.023495 3.474633 13 C 3.303869 4.414921 2.970351 10.007217 4.296105 14 C 4.611639 5.898673 2.477255 10.047356 5.729761 15 C 5.740772 6.933442 3.180350 10.373112 6.783889 16 C 4.716245 6.434491 1.300156 8.886154 5.985942 17 C 6.047323 8.056276 2.302716 7.749961 7.359888 18 C 5.244150 7.367388 1.381575 6.857869 6.545432 19 C 8.212113 10.349668 6.489082 1.157180 9.059134 20 C 5.617498 7.852311 2.467262 5.384278 6.834088 21 C 6.519728 8.768107 3.729683 4.825832 7.691277 22 C 7.235744 9.480810 4.874561 3.504871 8.297588 23 C 7.158580 9.363154 5.087008 2.591484 8.126957 24 C 6.343833 8.507867 4.253804 3.506637 7.315539 25 C 5.520918 7.713503 2.875405 4.828102 6.628121 26 C 4.036630 4.379917 4.430535 11.347600 4.669396 27 C 4.412734 4.486475 5.193971 11.529018 4.795566 28 C 5.497066 5.065805 6.539956 12.845622 5.645926 29 C 6.186982 5.527397 7.208933 13.926434 6.320102 30 C 5.925642 5.437270 6.684404 13.786371 6.224613 31 C 4.917527 4.882529 5.358354 12.561322 5.447587 32 H 2.097936 2.150607 6.340571 9.595838 1.080922 33 H 3.229944 2.145013 6.156739 12.250695 3.146001 34 H 3.225636 5.004261 1.936117 8.158030 4.360107 35 H 5.091044 6.137946 3.317049 10.938856 6.149108 36 H 6.920485 8.950642 3.344906 7.700858 8.217646 37 H 6.888290 9.090944 4.065645 5.629527 8.084773 38 H 8.062946 10.287571 5.831202 3.485584 9.092215 39 H 6.602445 8.653085 4.894023 3.488954 7.453332 40 H 5.116623 7.203917 2.530365 5.641518 6.201844 41 H 4.204284 4.547565 4.946234 10.732408 4.596302 42 H 7.133361 6.252649 8.281702 14.929384 7.144956 43 H 6.718418 6.108048 7.438959 14.691270 6.991546 44 H 3.263192 3.959245 4.078587 10.952994 4.120608 45 H 2.518840 4.181064 2.755411 9.197155 3.744998 46 H 5.634516 6.954950 3.005695 9.655926 6.660082 47 H 6.637037 7.922938 3.472497 10.547992 7.742522 48 H 6.093241 6.951984 4.187376 11.338375 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386069 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894691 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976355 2.526767 1.506823 2.481730 17 C 7.235569 4.807723 4.826254 3.916738 4.666117 18 C 6.679420 4.390977 4.277586 3.673320 4.351204 19 C 10.347908 8.952931 8.929086 8.921610 9.276484 20 C 7.381944 5.363313 5.288549 4.937792 5.488786 21 C 8.360745 6.397270 6.525893 6.143976 6.774978 22 C 9.232041 7.472158 7.590719 7.341200 7.891797 23 C 9.231227 7.661809 7.625741 7.539914 7.941476 24 C 8.353668 6.824197 6.600962 6.600308 6.883934 25 C 7.386307 5.631969 5.349008 5.240455 5.573485 26 C 3.311771 2.515200 1.525465 2.537185 2.999016 27 C 3.726372 3.582283 2.535854 3.621213 3.663819 28 C 4.387841 4.717550 3.805882 4.764232 4.654452 29 C 4.697793 5.074805 4.347837 5.118541 5.095044 30 C 4.370262 4.385466 3.844169 4.417125 4.637826 31 C 3.680502 3.103680 2.557369 3.122410 3.617500 32 H 3.130246 4.461069 5.222077 6.632738 7.633730 33 H 1.080404 2.863025 3.589630 4.877039 5.918841 34 H 4.372637 2.656775 1.930887 2.491868 3.088176 35 H 4.918770 2.740793 2.164122 1.091901 2.153851 36 H 8.159088 5.768771 5.885688 4.952570 5.662809 37 H 8.603319 6.548626 6.813789 6.306289 7.047968 38 H 10.065451 8.330717 8.550139 8.270624 8.869480 39 H 8.601548 7.280887 6.943114 7.076733 7.226786 40 H 6.842900 5.148967 4.636372 4.618211 4.802227 41 H 4.011875 3.827207 2.732013 3.865215 3.817210 42 H 5.528070 6.121650 5.430623 6.168660 6.058344 43 H 5.016697 5.061877 4.689568 5.088414 5.348860 44 H 2.727277 1.089853 2.184438 2.817557 4.228832 45 H 3.299548 1.089373 2.176968 2.735085 4.180680 46 H 6.067424 4.219743 2.781303 2.168488 1.091173 47 H 6.848256 4.712324 3.512176 2.172050 1.091955 48 H 5.883351 4.245271 2.833544 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606432 5.700696 0.000000 20 C 3.598127 2.533383 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418935 23 C 6.320396 5.197120 4.266403 1.434304 2.792797 24 C 5.541452 4.933470 3.763015 2.452834 2.418638 25 C 4.159880 3.753805 2.486927 3.718360 1.398056 26 C 3.869731 6.254620 5.764736 10.297678 6.772069 27 C 4.878536 7.245945 6.567123 10.543414 7.385568 28 C 6.128155 8.532914 7.915706 11.880051 8.763041 29 C 6.575905 8.988716 8.556738 12.921623 9.554522 30 C 5.869211 8.216293 7.963635 12.731322 9.095981 31 C 4.530112 6.858600 6.612028 11.486158 7.766590 32 H 6.769418 7.957524 7.055277 8.849060 7.132138 33 H 5.741940 7.651875 7.229657 11.267032 8.081237 34 H 2.453670 4.203960 3.189468 7.101997 3.792259 35 H 2.120113 4.265581 4.331562 9.799717 5.703173 36 H 3.490038 1.079229 2.204634 6.597069 2.932290 37 H 4.821022 2.742543 2.723923 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183447 5.870704 4.631868 2.673202 3.401298 40 H 3.782024 4.021515 2.685944 4.591381 2.147494 41 H 4.901567 7.150111 6.297528 9.789722 6.929756 42 H 7.639267 10.054102 9.632433 13.940129 10.624545 43 H 6.509124 8.770623 8.658553 13.618191 9.865811 44 H 3.392210 5.164189 5.014734 9.866630 6.127692 45 H 2.565420 3.951420 3.545405 8.112956 4.480146 46 H 2.769605 4.794695 4.199901 8.596287 5.102728 47 H 2.685564 4.465661 4.390914 9.442387 5.585106 48 H 3.436811 5.699343 5.407588 10.257385 6.537265 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036406 9.076683 9.033585 7.932794 6.724833 27 C 8.709872 9.618347 9.377319 8.163376 7.079400 28 C 10.090006 11.000053 10.736939 9.502257 8.441023 29 C 10.843798 11.852827 11.716168 10.537000 9.395259 30 C 10.318879 11.426602 11.451803 10.367498 9.138374 31 C 8.964750 10.095011 10.179231 9.145869 7.886340 32 H 7.897661 8.335394 8.060590 7.304440 6.809370 33 H 9.087484 10.043689 10.100009 9.205191 8.157551 34 H 5.115473 6.004644 5.847299 4.733869 3.548329 35 H 6.797520 8.066121 8.394969 7.543244 6.170638 36 H 2.929029 4.246048 5.260269 5.270406 4.274565 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272977 9.067201 8.694537 7.427787 6.444706 42 H 11.920674 12.919052 12.754175 11.554669 10.434258 43 H 11.041208 12.201038 12.310009 11.272544 10.010955 44 H 7.082597 8.235385 8.546624 7.776920 6.547528 45 H 5.411783 6.506791 6.803266 6.090293 4.907035 46 H 6.456023 7.444742 7.324414 6.170463 4.939461 47 H 6.779966 7.937446 8.092176 7.129637 5.816529 48 H 7.837393 8.941954 8.944452 7.836936 6.554065 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640662 5.631258 6.456268 7.219551 7.227851 33 H 3.152511 3.658056 4.063095 4.065664 3.606329 34 H 3.200944 3.616457 4.999111 5.880342 5.636884 35 H 2.760878 4.035738 4.987512 5.043777 4.091855 36 H 7.308854 8.321400 9.603038 10.028551 9.212122 37 H 8.334637 9.148355 10.513983 11.153659 10.504659 38 H 10.052120 10.639394 12.022769 12.845447 12.372776 39 H 8.157776 8.204719 9.491518 10.619047 10.590743 40 H 5.910540 6.148730 7.488533 8.492644 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734529 3.980732 4.912113 4.966488 4.032645 45 H 3.460641 4.489139 5.708230 6.127471 5.420828 46 H 3.319640 3.649817 4.730421 5.436812 5.220591 47 H 4.009146 4.725441 5.636450 5.960563 5.409216 48 H 2.672756 3.194917 3.929408 4.240299 3.855392 31 32 33 34 35 31 C 0.000000 32 H 6.486561 0.000000 33 H 3.113521 4.160248 0.000000 34 H 4.435658 4.990341 4.953329 0.000000 35 H 2.825544 7.126424 4.792947 3.492462 0.000000 36 H 7.857260 8.765728 8.580865 5.244057 5.209953 37 H 9.128962 8.358104 9.264614 5.643363 6.806766 38 H 11.025924 9.087207 10.880736 7.026861 8.932877 39 H 9.444510 7.352962 9.478022 5.018016 8.082223 40 H 7.134403 6.451071 7.575020 2.764753 5.631650 41 H 3.363252 5.289446 4.212945 3.180142 4.519879 42 H 3.383837 8.000908 4.830064 6.932879 6.050253 43 H 2.132238 8.015169 4.114553 6.555060 4.560109 44 H 2.794220 5.157315 2.689414 3.641588 2.568124 45 H 4.096464 4.594620 3.789558 2.556010 3.026370 46 H 4.243864 7.403134 6.244675 2.663168 3.059891 47 H 4.431891 8.588548 6.842331 3.894738 2.516291 48 H 3.073303 7.889835 5.746792 3.763143 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282030 4.950821 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822778 10.110547 7.366444 5.468149 42 H 11.089896 12.235974 13.916814 11.595883 9.511473 43 H 9.717327 11.142988 13.115252 11.548806 9.243342 44 H 6.059872 7.092747 9.040060 8.291443 6.109549 45 H 4.859901 5.513381 7.323182 6.660673 4.598774 46 H 5.802614 6.887135 8.469278 6.397147 4.059739 47 H 5.352954 6.961946 8.866370 7.548794 5.158611 48 H 6.692618 8.111351 9.929681 8.104538 5.718471 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965384 4.506823 0.000000 45 H 4.571987 7.185129 6.065816 1.770810 0.000000 46 H 3.491032 6.391122 6.054274 4.763600 4.407398 47 H 4.894164 6.874340 5.987940 4.915773 4.826612 48 H 3.557134 5.135893 4.550719 4.420701 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724357 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791786601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000027 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000048 -0.000000032 -0.000000175 2 9 0.000000293 0.000000525 0.000000401 3 9 0.000000206 0.000000676 0.000000153 4 8 0.000000060 -0.000000238 0.000000385 5 7 -0.000000346 0.000000495 0.000000496 6 7 0.000000601 -0.000000355 0.000000585 7 7 0.000000127 -0.000000141 0.000000655 8 7 -0.000000010 0.000000061 -0.000000331 9 7 -0.000000456 -0.000001326 -0.000000554 10 6 0.000000375 -0.000000173 0.000000703 11 6 0.000000576 -0.000000079 0.000000183 12 6 0.000000187 -0.000000077 0.000000126 13 6 0.000000083 0.000000264 0.000000270 14 6 0.000000032 0.000000353 -0.000000062 15 6 -0.000000258 0.000000427 -0.000000316 16 6 -0.000000345 0.000000203 -0.000000432 17 6 -0.000000114 -0.000000152 -0.000000323 18 6 -0.000000376 -0.000000429 0.000000256 19 6 -0.000000284 -0.000001164 -0.000000484 20 6 -0.000000317 -0.000000388 -0.000000307 21 6 -0.000000340 -0.000000585 -0.000000417 22 6 -0.000000375 -0.000000838 -0.000000231 23 6 -0.000000446 -0.000000883 -0.000000374 24 6 -0.000000336 -0.000000724 -0.000000746 25 6 -0.000000106 -0.000000611 -0.000000444 26 6 -0.000000038 0.000000446 0.000000047 27 6 0.000000186 0.000000441 0.000000011 28 6 0.000000236 0.000000699 0.000000210 29 6 0.000000162 0.000000819 0.000000267 30 6 0.000000349 0.000000816 0.000000309 31 6 0.000000187 0.000000593 0.000000279 32 1 0.000000266 -0.000000405 0.000000612 33 1 0.000000441 0.000000313 0.000000760 34 1 0.000000043 0.000000304 -0.000000372 35 1 0.000000148 0.000000475 0.000000090 36 1 -0.000000095 -0.000000312 -0.000000296 37 1 -0.000000160 -0.000000627 -0.000000306 38 1 -0.000000305 -0.000000983 -0.000000385 39 1 -0.000000326 -0.000000815 -0.000000487 40 1 -0.000000282 -0.000000422 -0.000000340 41 1 0.000000059 0.000000381 0.000000085 42 1 0.000000342 0.000000990 0.000000374 43 1 0.000000318 0.000000940 0.000000487 44 1 0.000000242 0.000000206 0.000000428 45 1 0.000000007 -0.000000134 0.000000169 46 1 -0.000000077 0.000000340 -0.000000373 47 1 -0.000000063 0.000000540 -0.000000356 48 1 -0.000000021 0.000000585 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000112 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 115 DE= 4.59D-11 DEPred=-1.48D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00242 0.00309 0.00376 0.00431 0.00794 Eigenvalues --- 0.00931 0.01017 0.01310 0.01610 0.01666 Eigenvalues --- 0.01829 0.01941 0.01965 0.02115 0.02128 Eigenvalues --- 0.02174 0.02188 0.02207 0.02218 0.02231 Eigenvalues --- 0.02237 0.02239 0.02257 0.02263 0.02272 Eigenvalues --- 0.02283 0.02301 0.02320 0.02373 0.02495 Eigenvalues --- 0.02578 0.02671 0.02756 0.03249 0.04366 Eigenvalues --- 0.04731 0.04969 0.05072 0.05337 0.05531 Eigenvalues --- 0.05617 0.06015 0.06493 0.06743 0.06952 Eigenvalues --- 0.07845 0.08432 0.08776 0.09433 0.12391 Eigenvalues --- 0.14970 0.15562 0.15807 0.15916 0.15978 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16050 0.16315 0.17411 0.18140 Eigenvalues --- 0.18904 0.19139 0.21180 0.21910 0.22056 Eigenvalues --- 0.22862 0.23085 0.23441 0.23602 0.23923 Eigenvalues --- 0.24200 0.24674 0.24917 0.24962 0.25105 Eigenvalues --- 0.25334 0.25379 0.25885 0.26404 0.26655 Eigenvalues --- 0.28624 0.29484 0.30203 0.30493 0.32408 Eigenvalues --- 0.33406 0.33704 0.34306 0.34659 0.34687 Eigenvalues --- 0.34879 0.34978 0.35151 0.35496 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35608 0.35787 Eigenvalues --- 0.35981 0.36045 0.36283 0.36552 0.38658 Eigenvalues --- 0.39516 0.40138 0.40757 0.42442 0.42733 Eigenvalues --- 0.43400 0.43446 0.45954 0.46105 0.46668 Eigenvalues --- 0.47223 0.47402 0.47843 0.47980 0.48274 Eigenvalues --- 0.48604 0.50205 0.50417 0.51482 0.52710 Eigenvalues --- 0.53355 0.53827 0.56187 0.57531 0.60405 Eigenvalues --- 0.65240 0.66860 1.29271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.12220727D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50359 0.49641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 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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 0.000025 0.000004 NO Predicted change in Energy=-3.993000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927269 6.670277 2 9 0 -1.999785 10.813982 2.821643 3 9 0 2.357991 9.390878 -0.063533 4 8 0 1.085915 8.421962 4.459202 5 7 0 1.126912 11.192017 5.092791 6 7 0 2.131392 10.913712 5.954351 7 7 0 2.718897 12.602316 4.577008 8 7 0 -0.490004 7.382032 6.489533 9 7 0 3.765240 4.253739 11.995091 10 6 0 3.058254 11.782585 5.605699 11 6 0 1.499052 12.197949 4.282333 12 6 0 -0.103096 10.428073 5.111494 13 6 0 -0.055681 9.191853 4.174608 14 6 0 -1.349051 8.335753 4.370746 15 6 0 -1.361807 7.112863 3.442861 16 6 0 -1.474880 7.878243 5.800911 17 6 0 -2.192342 7.232042 8.032922 18 6 0 -0.872888 7.015631 7.765424 19 6 0 2.983646 4.723213 11.282510 20 6 0 0.122262 6.433585 8.683380 21 6 0 -0.113952 6.374954 10.060932 22 6 0 0.817854 5.813071 10.915501 23 6 0 2.013634 5.304225 10.400054 24 6 0 2.264807 5.365293 9.026985 25 6 0 1.323974 5.926346 8.180229 26 6 0 0.064276 9.651574 2.725017 27 6 0 1.173756 9.302388 1.959472 28 6 0 1.274973 9.743792 0.651900 29 6 0 0.308092 10.531840 0.054439 30 6 0 -0.803976 10.887742 0.806871 31 6 0 -0.902307 10.445326 2.112530 32 1 0 4.010752 11.832272 6.114295 33 1 0 0.857135 12.599590 3.511684 34 1 0 0.928659 7.988721 5.319976 35 1 0 -2.207870 8.968105 4.136638 36 1 0 -2.742466 7.007126 8.933761 37 1 0 -1.027054 6.786685 10.475326 38 1 0 0.628480 5.773559 11.981772 39 1 0 3.192732 4.971361 8.629077 40 1 0 1.513654 5.968898 7.114996 41 1 0 1.952167 8.688741 2.391542 42 1 0 0.426746 10.856158 -0.972141 43 1 0 -1.595486 11.502502 0.395462 44 1 0 -0.928338 11.083139 4.832849 45 1 0 -0.246559 10.104541 6.141776 46 1 0 -0.475958 6.499783 3.616251 47 1 0 -2.249451 6.504241 3.627343 48 1 0 -1.371524 7.421339 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651217 4.233781 4.797094 0.000000 5 N 5.475586 3.882945 5.598869 2.841887 0.000000 6 N 5.959716 5.185598 6.211706 3.088253 1.352301 7 N 7.659714 5.342790 5.654928 4.489529 2.188467 8 N 2.551626 5.245105 7.422210 2.772583 4.368214 9 N 9.343158 12.665877 13.182601 9.019007 10.136184 10 C 7.239519 5.854307 6.192804 4.061818 2.083729 11 C 6.630858 4.036191 5.244423 3.802636 1.344332 12 C 4.115601 2.998295 5.823541 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994127 5.875226 2.438096 3.848375 15 C 3.699396 3.806732 5.596521 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535129 4.993430 5.945017 18 C 2.540487 6.335483 8.796189 4.092161 5.346436 19 C 8.188874 11.555013 12.284594 7.989973 9.143606 20 C 3.985441 7.619116 9.500134 4.767173 6.045191 21 C 4.700884 8.698772 10.849474 6.083527 7.030382 22 C 6.073393 9.922637 11.649545 6.968641 7.933003 23 C 6.759392 10.193001 11.238593 6.773084 7.976178 24 C 6.291682 9.294150 9.942411 5.621179 7.122037 25 C 4.977407 7.978145 9.001765 4.486737 6.107241 26 C 5.270901 2.370839 3.620097 2.358620 3.018032 27 C 6.426837 3.619339 2.345802 2.651701 3.659315 28 C 7.588975 4.071502 1.345110 4.034666 4.673413 29 C 7.831938 3.614321 2.348999 4.945558 5.146969 30 C 6.918252 2.344078 3.605030 4.794923 4.710629 31 C 5.604859 1.357647 4.059144 3.681562 3.682015 32 H 8.023388 6.928566 6.845260 4.787925 3.125689 33 H 6.819183 3.438975 5.032949 4.289838 2.133997 34 H 4.132131 4.774888 5.743797 0.976401 3.217456 35 H 2.844802 2.275912 6.218300 3.354302 4.120776 36 H 2.454511 7.238903 10.613587 6.056396 6.873024 37 H 4.424731 8.703114 11.371363 6.582743 7.281360 38 H 6.770797 10.780612 12.695100 7.988262 8.778735 39 H 7.115420 9.737799 9.787256 5.808027 7.447785 40 H 4.918455 7.365594 7.997133 3.640567 5.614255 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863664 4.503623 2.588884 5.988263 6.114444 43 H 7.352672 2.554187 4.505509 5.761391 5.438083 44 H 4.186780 2.294645 6.135003 3.358376 2.074482 45 H 3.531346 3.821046 6.767485 2.727199 2.041910 46 H 4.197104 4.643895 5.470878 2.616254 5.173628 47 H 3.436936 4.391509 6.571434 3.936280 5.960085 48 H 4.593332 3.476458 4.882471 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430676 6.419203 0.000000 9 N 9.138667 11.217020 7.629187 0.000000 10 C 1.317411 1.358429 5.721552 9.899883 0.000000 11 C 2.201082 1.318472 5.658721 11.301890 2.086848 12 C 2.437045 3.602312 3.365568 10.023489 3.474633 13 C 3.303872 4.414915 2.970347 10.007216 4.296104 14 C 4.611632 5.898670 2.477256 10.047360 5.729755 15 C 5.740772 6.933436 3.180361 10.373130 6.783886 16 C 4.716228 6.434483 1.300156 8.886155 5.985924 17 C 6.047299 8.056268 2.302716 7.749959 7.359865 18 C 5.244113 7.367359 1.381575 6.857869 6.545391 19 C 8.212058 10.349596 6.489084 1.157180 9.059056 20 C 5.617449 7.852264 2.467263 5.384278 6.834030 21 C 6.519655 8.768039 3.729680 4.825832 7.691194 22 C 7.235670 9.480733 4.874559 3.504870 8.297499 23 C 7.158525 9.363087 5.087010 2.591483 8.126882 24 C 6.343803 8.507820 4.253809 3.506637 7.315490 25 C 5.520894 7.713468 2.875412 4.828102 6.628081 26 C 4.036651 4.379927 4.430533 11.347600 4.669415 27 C 4.412764 4.486478 5.193969 11.529020 4.795590 28 C 5.497103 5.065821 6.539954 12.845625 5.645962 29 C 6.187019 5.527430 7.208931 13.926436 6.320146 30 C 5.925673 5.437309 6.684401 13.786370 6.224654 31 C 4.917550 4.882558 5.358350 12.561320 5.447617 32 H 2.097935 2.150607 6.340524 9.595739 1.080922 33 H 3.229944 2.145013 6.156727 12.250654 3.146001 34 H 3.225611 5.004219 1.936115 8.158029 4.360070 35 H 5.091037 6.137952 3.317047 10.938856 6.149106 36 H 6.920462 8.950639 3.344906 7.700852 8.217625 37 H 6.888203 9.090867 4.065638 5.629527 8.084678 38 H 8.062860 10.287483 5.831200 3.485584 9.092112 39 H 6.602434 8.653049 4.894030 3.488954 7.453299 40 H 5.116628 7.203904 2.530376 5.641519 6.201832 41 H 4.204310 4.547550 4.946233 10.732411 4.596314 42 H 7.133401 6.252686 8.281699 14.929386 7.145003 43 H 6.718447 6.108094 7.438955 14.691268 6.991588 44 H 3.263191 3.959251 4.078594 10.952994 4.120611 45 H 2.518836 4.181066 2.755405 9.197158 3.744996 46 H 5.634514 6.954931 3.005713 9.655954 6.660072 47 H 6.637030 7.922933 3.472506 10.548008 7.742514 48 H 6.093251 6.951986 4.187387 11.338397 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799590 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235574 4.807733 4.826258 3.916739 4.666117 18 C 6.679404 4.390978 4.277585 3.673321 4.351212 19 C 10.347859 8.952924 8.929084 8.921614 9.276502 20 C 7.381914 5.363309 5.288547 4.937794 5.488799 21 C 8.360697 6.397251 6.525881 6.143973 6.774991 22 C 9.231988 7.472140 7.590709 7.341199 7.891813 23 C 9.231183 7.661803 7.625739 7.539918 7.941492 24 C 8.353640 6.824205 6.600969 6.600315 6.883950 25 C 7.386287 5.631980 5.349017 5.240463 5.573499 26 C 3.311773 2.515201 1.525466 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387840 4.717552 3.805883 4.764231 4.654445 29 C 4.697807 5.074806 4.347838 5.118539 5.095035 30 C 4.370288 4.385466 3.844169 4.417122 4.637816 31 C 3.680524 3.103679 2.557369 3.122407 3.617490 32 H 3.130247 4.461069 5.222077 6.632729 7.633726 33 H 1.080404 2.863028 3.589621 4.877044 5.918836 34 H 4.372602 2.656769 1.930886 2.491873 3.088191 35 H 4.918779 2.740789 2.164122 1.091901 2.153851 36 H 8.159099 5.768785 5.885693 4.952571 5.662807 37 H 8.603264 6.548595 6.813769 6.306281 7.047979 38 H 10.065388 8.330691 8.550124 8.270621 8.869497 39 H 8.601529 7.280905 6.943128 7.076743 7.226803 40 H 6.842899 5.148995 4.636393 4.618223 4.802239 41 H 4.011850 3.827209 2.732014 3.865216 3.817210 42 H 5.528086 6.121650 5.430623 6.168658 6.058335 43 H 5.016730 5.061876 4.689567 5.088410 5.348849 44 H 2.727286 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735077 4.180676 46 H 6.067407 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172050 1.091955 48 H 5.883350 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541456 4.933467 3.763015 2.452833 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764736 10.297677 6.772068 27 C 4.878536 7.245947 6.567123 10.543415 7.385568 28 C 6.128154 8.532915 7.915706 11.880053 8.763040 29 C 6.575904 8.988717 8.556737 12.921623 9.554520 30 C 5.869210 8.216295 7.963634 12.731321 9.095978 31 C 4.530112 6.858603 6.612027 11.486155 7.766588 32 H 6.769395 7.957489 7.055225 8.848962 7.132067 33 H 5.741949 7.651894 7.229654 11.266993 8.081219 34 H 2.453672 4.203961 3.189467 7.101995 3.792257 35 H 2.120112 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597064 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183453 5.870699 4.631868 2.673201 3.401299 40 H 3.782031 4.021508 2.685943 4.591381 2.147494 41 H 4.901567 7.150112 6.297528 9.789724 6.929755 42 H 7.639266 10.054103 9.632431 13.940130 10.624544 43 H 6.509122 8.770625 8.658551 13.618188 9.865808 44 H 3.392228 5.164216 5.014748 9.866631 6.127700 45 H 2.565416 3.951425 3.545404 8.112957 4.480145 46 H 2.769610 4.794701 4.199916 8.596313 5.102749 47 H 2.685561 4.465655 4.390918 9.442402 5.585116 48 H 3.436812 5.699342 5.407595 10.257406 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076674 9.033583 7.932802 6.724841 27 C 8.709864 9.618340 9.377320 8.163385 7.079410 28 C 10.089998 11.000046 10.736940 9.502267 8.441032 29 C 10.843788 11.852819 11.716168 10.537008 9.395268 30 C 10.318868 11.426592 11.451801 10.367505 9.138382 31 C 8.964738 10.095001 10.179229 9.145876 7.886348 32 H 7.897560 8.335284 8.060497 7.304376 6.809319 33 H 9.087451 10.043650 10.099975 9.205170 8.157539 34 H 5.115462 6.004634 5.847297 4.733876 3.548339 35 H 6.797513 8.066116 8.394968 7.543248 6.170644 36 H 2.929034 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272969 9.067195 8.694539 7.427797 6.444715 42 H 11.920664 12.919044 12.754175 11.554678 10.434267 43 H 11.041196 12.201027 12.310006 11.272550 10.010962 44 H 7.082590 8.235378 8.546626 7.776935 6.547547 45 H 5.411764 6.506776 6.803267 6.090309 4.907054 46 H 6.456047 7.444768 7.324440 6.170487 4.939482 47 H 6.779980 7.937463 8.092190 7.129646 5.816536 48 H 7.837405 8.941970 8.944471 7.836956 6.554083 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640685 5.631289 6.456314 7.219603 7.227897 33 H 3.152502 3.658026 4.063069 4.065659 3.606345 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091855 36 H 7.308858 8.321403 9.603040 10.028554 9.212126 37 H 8.334619 9.148339 10.513967 11.153640 10.504640 38 H 10.052106 10.639383 12.022757 12.845434 12.372761 39 H 8.157790 8.204736 9.491535 10.619063 10.590757 40 H 5.910560 6.148750 7.488552 8.492662 8.328198 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194919 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990303 4.953297 0.000000 35 H 2.825543 7.126419 4.792965 3.492463 0.000000 36 H 7.857265 8.765694 8.580893 5.244057 5.209954 37 H 9.128942 8.357992 9.264575 5.643344 6.806753 38 H 11.025909 9.087082 10.880689 7.026847 8.932868 39 H 9.444523 7.352917 9.478007 5.018031 8.082232 40 H 7.134420 6.451051 7.575022 2.764779 5.631661 41 H 3.363251 5.289466 4.212903 3.180145 4.519880 42 H 3.383837 8.000967 4.830059 6.932881 6.050253 43 H 2.132238 8.015217 4.114583 6.555060 4.560108 44 H 2.794212 5.157316 2.689427 3.641587 2.568129 45 H 4.096457 4.594618 3.789564 2.556010 3.026352 46 H 4.243850 7.403123 6.244655 2.663187 3.059891 47 H 4.431885 8.588538 6.842334 3.894749 2.516294 48 H 3.073291 7.889845 5.746788 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296450 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822763 10.110537 7.366462 5.468169 42 H 11.089898 12.235956 13.916801 11.595899 9.511491 43 H 9.717331 11.142966 13.115235 11.548820 9.243358 44 H 6.059903 7.092729 9.040045 8.291465 6.109581 45 H 4.859909 5.513347 7.323159 6.660700 4.598810 46 H 5.802618 6.887157 8.469305 6.397170 4.059756 47 H 5.352946 6.961961 8.866390 7.548802 5.158612 48 H 6.692615 8.111359 9.929697 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065807 1.770809 0.000000 46 H 3.491023 6.391104 6.054256 4.763603 4.407401 47 H 4.894164 6.874333 5.987933 4.915780 4.826604 48 H 3.557141 5.135883 4.550703 4.420699 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792788731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000039 -0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000152 0.000000140 -0.000000153 2 9 0.000000269 0.000000594 0.000000238 3 9 0.000000269 0.000000664 0.000000091 4 8 0.000000093 0.000000143 -0.000000188 5 7 0.000000393 0.000000326 0.000000187 6 7 0.000000359 -0.000000379 0.000000475 7 7 0.000000233 -0.000000115 0.000000442 8 7 -0.000000365 -0.000000066 -0.000000200 9 7 -0.000000639 -0.000001158 -0.000000793 10 6 0.000000049 -0.000000327 0.000000731 11 6 0.000000211 0.000000055 0.000000818 12 6 0.000000095 -0.000000263 0.000000244 13 6 -0.000000083 0.000000503 -0.000000034 14 6 0.000000102 0.000000192 0.000000030 15 6 -0.000000043 0.000000544 -0.000000179 16 6 0.000000297 -0.000000029 0.000000053 17 6 -0.000000241 -0.000000202 -0.000000287 18 6 0.000000039 -0.000000193 -0.000000458 19 6 -0.000000108 -0.000001369 -0.000000174 20 6 -0.000000169 -0.000000541 -0.000000275 21 6 -0.000000216 -0.000000698 -0.000000444 22 6 -0.000000353 -0.000000899 -0.000000539 23 6 -0.000000478 -0.000000805 -0.000000578 24 6 -0.000000379 -0.000000645 -0.000000451 25 6 -0.000000379 -0.000000462 -0.000000356 26 6 0.000000192 0.000000415 0.000000291 27 6 0.000000230 0.000000438 0.000000112 28 6 -0.000000058 0.000000703 0.000000439 29 6 0.000000387 0.000000854 0.000000199 30 6 0.000000321 0.000000782 0.000000356 31 6 0.000000165 0.000000714 0.000000386 32 1 0.000000312 -0.000000372 0.000000572 33 1 0.000000390 0.000000250 0.000000662 34 1 -0.000000050 -0.000000171 0.000000088 35 1 -0.000000011 0.000000484 0.000000005 36 1 -0.000000203 -0.000000275 -0.000000277 37 1 -0.000000278 -0.000000675 -0.000000267 38 1 -0.000000352 -0.000001065 -0.000000392 39 1 -0.000000316 -0.000000705 -0.000000489 40 1 -0.000000209 -0.000000303 -0.000000385 41 1 0.000000069 0.000000352 0.000000025 42 1 0.000000273 0.000000984 0.000000393 43 1 0.000000326 0.000000943 0.000000400 44 1 0.000000219 0.000000265 0.000000280 45 1 0.000000167 -0.000000009 0.000000308 46 1 -0.000000167 0.000000364 -0.000000331 47 1 -0.000000177 0.000000431 -0.000000364 48 1 -0.000000035 0.000000583 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001369 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000070 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 17 116 DE= -3.18D-11 DEPred=-3.99D-11 R= 7.97D-01 Trust test= 7.97D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00260 0.00327 0.00407 0.00679 0.00794 Eigenvalues --- 0.00903 0.01026 0.01280 0.01629 0.01661 Eigenvalues --- 0.01828 0.01941 0.01991 0.02115 0.02128 Eigenvalues --- 0.02175 0.02191 0.02208 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02263 0.02274 Eigenvalues --- 0.02284 0.02301 0.02324 0.02387 0.02498 Eigenvalues --- 0.02590 0.02664 0.02765 0.03248 0.04413 Eigenvalues --- 0.04726 0.05003 0.05062 0.05336 0.05527 Eigenvalues --- 0.05616 0.05876 0.06071 0.06741 0.06947 Eigenvalues --- 0.07921 0.08434 0.08778 0.09453 0.12429 Eigenvalues --- 0.14951 0.15695 0.15814 0.15922 0.15979 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16054 0.16316 0.17410 0.18120 Eigenvalues --- 0.19038 0.19205 0.21182 0.21986 0.22160 Eigenvalues --- 0.22921 0.23131 0.23457 0.23609 0.23949 Eigenvalues --- 0.24196 0.24675 0.24920 0.24978 0.25115 Eigenvalues --- 0.25286 0.25435 0.25909 0.26422 0.26852 Eigenvalues --- 0.28625 0.29468 0.30209 0.30527 0.32392 Eigenvalues --- 0.33400 0.33571 0.34368 0.34664 0.34684 Eigenvalues --- 0.34864 0.34979 0.35148 0.35483 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35610 0.35786 Eigenvalues --- 0.35977 0.36039 0.36290 0.36458 0.38583 Eigenvalues --- 0.39456 0.40245 0.40778 0.42452 0.42812 Eigenvalues --- 0.43400 0.43638 0.46055 0.46117 0.46563 Eigenvalues --- 0.47223 0.47399 0.47769 0.47982 0.48314 Eigenvalues --- 0.48602 0.49992 0.50464 0.51482 0.52732 Eigenvalues --- 0.53290 0.53831 0.55974 0.57425 0.60543 Eigenvalues --- 0.65476 0.66899 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.90168010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60412117D-03 Quartic linear search produced a step of -0.19838. 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 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 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1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00282 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 -0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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=-1.060835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927261 6.670275 2 9 0 -1.999782 10.813987 2.821645 3 9 0 2.357987 9.390873 -0.063535 4 8 0 1.085912 8.421956 4.459200 5 7 0 1.126917 11.192012 5.092791 6 7 0 2.131398 10.913702 5.954348 7 7 0 2.718903 12.602308 4.577006 8 7 0 -0.490005 7.382035 6.489534 9 7 0 3.765244 4.253753 11.995094 10 6 0 3.058262 11.782573 5.605694 11 6 0 1.499057 12.197944 4.282334 12 6 0 -0.103093 10.428070 5.111495 13 6 0 -0.055682 9.191851 4.174607 14 6 0 -1.349053 8.335755 4.370748 15 6 0 -1.361816 7.112866 3.442861 16 6 0 -1.474881 7.878244 5.800911 17 6 0 -2.192346 7.232033 8.032919 18 6 0 -0.872890 7.015630 7.765424 19 6 0 2.983649 4.723224 11.282513 20 6 0 0.122262 6.433586 8.683380 21 6 0 -0.113961 6.374939 10.060930 22 6 0 0.817846 5.813059 10.915499 23 6 0 2.013636 5.304233 10.400056 24 6 0 2.264817 5.365318 9.026989 25 6 0 1.323983 5.926368 8.180232 26 6 0 0.064276 9.651573 2.725017 27 6 0 1.173754 9.302385 1.959471 28 6 0 1.274971 9.743790 0.651900 29 6 0 0.308092 10.531842 0.054439 30 6 0 -0.803974 10.887746 0.806873 31 6 0 -0.902305 10.445330 2.112531 32 1 0 4.010762 11.832257 6.114287 33 1 0 0.857139 12.599589 3.511687 34 1 0 0.928658 7.988717 5.319975 35 1 0 -2.207871 8.968111 4.136642 36 1 0 -2.742471 7.007114 8.933757 37 1 0 -1.027071 6.786654 10.475322 38 1 0 0.628465 5.773534 11.981769 39 1 0 3.192750 4.971402 8.629083 40 1 0 1.513670 5.968932 7.115001 41 1 0 1.952164 8.688735 2.391539 42 1 0 0.426746 10.856159 -0.972140 43 1 0 -1.595483 11.502509 0.395465 44 1 0 -0.928333 11.083139 4.832850 45 1 0 -0.246556 10.104538 6.141776 46 1 0 -0.475968 6.499785 3.616245 47 1 0 -2.249461 6.504246 3.627346 48 1 0 -1.371538 7.421343 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651218 4.233781 4.797093 0.000000 5 N 5.475593 3.882944 5.598869 2.841889 0.000000 6 N 5.959724 5.185597 6.211704 3.088253 1.352301 7 N 7.659722 5.342787 5.654927 4.489529 2.188467 8 N 2.551626 5.245105 7.422210 2.772581 4.368209 9 N 9.343158 12.665874 13.182599 9.019004 10.136173 10 C 7.239527 5.854305 6.192800 4.061817 2.083728 11 C 6.630865 4.036188 5.244424 3.802637 1.344331 12 C 4.115608 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699389 3.806731 5.596522 2.956017 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272219 17 C 1.718857 6.326519 9.535129 4.993432 5.945022 18 C 2.540487 6.335484 8.796189 4.092161 5.346435 19 C 8.188875 11.555011 12.284593 7.989971 9.143596 20 C 3.985441 7.619115 9.500133 4.767173 6.045186 21 C 4.700883 8.698776 10.849478 6.083531 7.030389 22 C 6.073392 9.922640 11.649549 6.968645 7.933007 23 C 6.759393 10.192999 11.238591 6.773082 7.976169 24 C 6.291683 9.294143 9.942404 5.621170 7.122015 25 C 4.977408 7.978138 9.001758 4.486727 6.107220 26 C 5.270904 2.370839 3.620097 2.358620 3.018031 27 C 6.426838 3.619339 2.345802 2.651701 3.659315 28 C 7.588976 4.071502 1.345110 4.034665 4.673413 29 C 7.831941 3.614321 2.348999 4.945557 5.146969 30 C 6.918255 2.344078 3.605030 4.794923 4.710628 31 C 5.604862 1.357647 4.059144 3.681562 3.682014 32 H 8.023397 6.928564 6.845255 4.787923 3.125689 33 H 6.819189 3.438972 5.032953 4.289840 2.133996 34 H 4.132133 4.774888 5.743797 0.976401 3.217455 35 H 2.844802 2.275913 6.218302 3.354302 4.120773 36 H 2.454510 7.238907 10.613587 6.056398 6.873031 37 H 4.424730 8.703123 11.371371 6.582753 7.281379 38 H 6.770796 10.780617 12.695107 7.988269 8.778746 39 H 7.115421 9.737788 9.787245 5.808013 7.447753 40 H 4.918456 7.365583 7.997120 3.640547 5.614221 41 H 6.570813 4.507722 2.585551 2.257606 3.774148 42 H 8.863666 4.503623 2.588884 5.988263 6.114444 43 H 7.352676 2.554187 4.505509 5.761391 5.438082 44 H 4.186790 2.294644 6.135002 3.358376 2.074481 45 H 3.531355 3.821045 6.767485 2.727200 2.041910 46 H 4.197098 4.643893 5.470875 2.616254 5.173628 47 H 3.436924 4.391510 6.571437 3.936281 5.960085 48 H 4.593325 3.476456 4.882475 3.361007 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430671 6.419198 0.000000 9 N 9.138654 11.217006 7.629187 0.000000 10 C 1.317411 1.358429 5.721547 9.899868 0.000000 11 C 2.201082 1.318472 5.658716 11.301878 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303872 4.414914 2.970346 10.007213 4.296102 14 C 4.611631 5.898668 2.477256 10.047360 5.729753 15 C 5.740772 6.933435 3.180365 10.373137 6.783885 16 C 4.716228 6.434482 1.300155 8.886155 5.985924 17 C 6.047305 8.056274 2.302716 7.749959 7.359871 18 C 5.244112 7.367358 1.381575 6.857869 6.545390 19 C 8.212046 10.349584 6.489084 1.157180 9.059043 20 C 5.617444 7.852259 2.467263 5.384278 6.834025 21 C 6.519664 8.768048 3.729681 4.825832 7.691205 22 C 7.235676 9.480739 4.874560 3.504871 8.297505 23 C 7.158515 9.363077 5.087010 2.591484 8.126871 24 C 6.343776 8.507795 4.253807 3.506637 7.315462 25 C 5.520868 7.713444 2.875410 4.828102 6.628055 26 C 4.036650 4.379925 4.430532 11.347597 4.669412 27 C 4.412762 4.486476 5.193968 11.529018 4.795586 28 C 5.497101 5.065819 6.539954 12.845623 5.645958 29 C 6.187017 5.527427 7.208931 13.926433 6.320142 30 C 5.925672 5.437305 6.684401 13.786367 6.224650 31 C 4.917548 4.882555 5.358350 12.561317 5.447614 32 H 2.097936 2.150607 6.340520 9.595723 1.080922 33 H 3.229944 2.145012 6.156722 12.250643 3.146001 34 H 3.225608 5.004218 1.936113 8.158027 4.360067 35 H 5.091035 6.137949 3.317046 10.938855 6.149103 36 H 6.920470 8.950647 3.344906 7.700853 8.217634 37 H 6.888226 9.090890 4.065640 5.629528 8.084703 38 H 8.062874 10.287497 5.831201 3.485584 9.092128 39 H 6.602394 8.653010 4.894028 3.488954 7.453256 40 H 5.116586 7.203865 2.530373 5.641519 6.201789 41 H 4.204309 4.547549 4.946232 10.732409 4.596311 42 H 7.133399 6.252683 8.281699 14.929384 7.144999 43 H 6.718446 6.108091 7.438955 14.691264 6.991585 44 H 3.263191 3.959250 4.078590 10.952987 4.120610 45 H 2.518837 4.181066 2.755399 9.197150 3.744997 46 H 5.634514 6.954930 3.005719 9.655964 6.660070 47 H 6.637030 7.922932 3.472509 10.548015 7.742513 48 H 6.093253 6.951987 4.187391 11.338405 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894686 3.919094 2.561956 1.535120 0.000000 16 C 5.459871 2.976359 2.526768 1.506824 2.481731 17 C 7.235579 4.807738 4.826260 3.916738 4.666113 18 C 6.679403 4.390977 4.277585 3.673321 4.351213 19 C 10.347849 8.952917 8.929081 8.921614 9.276509 20 C 7.381909 5.363306 5.288546 4.937794 5.488802 21 C 8.360705 6.397257 6.525886 6.143975 6.774992 22 C 9.231992 7.472143 7.590712 7.341200 7.891816 23 C 9.231174 7.661796 7.625737 7.539918 7.941498 24 C 8.353617 6.824189 6.600961 6.600314 6.883959 25 C 7.386266 5.631964 5.349008 5.240462 5.573507 26 C 3.311772 2.515201 1.525466 2.537184 2.999011 27 C 3.726363 3.582285 2.535855 3.621213 3.663817 28 C 4.387840 4.717551 3.805883 4.764231 4.654446 29 C 4.697806 5.074806 4.347838 5.118539 5.095036 30 C 4.370286 4.385465 3.844169 4.417123 4.637816 31 C 3.680521 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632728 7.633725 33 H 1.080404 2.863027 3.589621 4.877043 5.918836 34 H 4.372601 2.656768 1.930886 2.491874 3.088194 35 H 4.918776 2.740786 2.164121 1.091901 2.153851 36 H 8.159106 5.768790 5.885696 4.952570 5.662802 37 H 8.603283 6.548610 6.813778 6.306284 7.047977 38 H 10.065400 8.330699 8.550130 8.270623 8.869497 39 H 8.601496 7.280882 6.943116 7.076742 7.226814 40 H 6.842865 5.148968 4.636377 4.618221 4.802252 41 H 4.011852 3.827209 2.732014 3.865216 3.817212 42 H 5.528086 6.121650 5.430623 6.168658 6.058335 43 H 5.016727 5.061875 4.689567 5.088411 5.348848 44 H 2.727284 1.089853 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735075 4.180676 46 H 6.067406 4.219743 2.781300 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771967 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764736 10.297675 6.772066 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763039 29 C 6.575905 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731319 9.095978 31 C 4.530113 6.858605 6.612027 11.486153 7.766587 32 H 6.769395 7.957497 7.055226 8.848948 7.132063 33 H 5.741948 7.651898 7.229652 11.266983 8.081215 34 H 2.453672 4.203962 3.189466 7.101993 3.792255 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591382 2.147494 41 H 4.901567 7.150112 6.297528 9.789723 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624543 43 H 6.509124 8.770627 8.658552 13.618185 9.865807 44 H 3.392228 5.164221 5.014748 9.866625 6.127697 45 H 2.565416 3.951430 3.545403 8.112950 4.480141 46 H 2.769610 4.794699 4.199920 8.596324 5.102755 47 H 2.685560 4.465648 4.390917 9.442408 5.585118 48 H 3.436812 5.699338 5.407597 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076676 9.033581 7.932794 6.724833 27 C 8.709868 9.618343 9.377319 8.163378 7.079402 28 C 10.090002 11.000050 10.736938 9.502260 8.441025 29 C 10.843792 11.852822 11.716167 10.537001 9.395261 30 C 10.318872 11.426595 11.451799 10.367498 9.138375 31 C 8.964742 10.095003 10.179226 9.145869 7.886340 32 H 7.897573 8.335293 8.060486 7.304346 6.809291 33 H 9.087457 10.043653 10.099967 9.205150 8.157520 34 H 5.115466 6.004637 5.847295 4.733868 3.548329 35 H 6.797513 8.066115 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067199 8.694538 7.427790 6.444708 42 H 11.920668 12.919047 12.754173 11.554671 10.434260 43 H 11.041199 12.201029 12.310004 11.272543 10.010955 44 H 7.082596 8.235381 8.546620 7.776920 6.547532 45 H 5.411770 6.506779 6.803260 6.090292 4.907036 46 H 6.456051 7.444774 7.324449 6.170500 4.939494 47 H 6.779977 7.937461 8.092196 7.129657 5.816547 48 H 7.837407 8.941974 8.944478 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631285 6.456309 7.219598 7.227893 33 H 3.152503 3.658029 4.063072 4.065660 3.606345 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035741 4.987515 5.043779 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212129 37 H 8.334628 9.148347 10.513975 11.153649 10.504648 38 H 10.052112 10.639389 12.022764 12.845440 12.372766 39 H 8.157778 8.204724 9.491524 10.619052 10.590746 40 H 5.910546 6.148735 7.488539 8.492650 8.328186 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032633 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319627 3.649802 4.730402 5.436791 5.220572 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672756 3.194924 3.929410 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990300 4.953297 0.000000 35 H 2.825545 7.126417 4.792962 3.492464 0.000000 36 H 7.857268 8.765704 8.580898 5.244058 5.209953 37 H 9.128951 8.358020 9.264592 5.643353 6.806754 38 H 11.025914 9.087101 10.880698 7.026853 8.932868 39 H 9.444512 7.352869 9.477977 5.018018 8.082229 40 H 7.134408 6.451006 7.574992 2.764759 5.631657 41 H 3.363251 5.289462 4.212907 3.180146 4.519882 42 H 3.383837 8.000961 4.830061 6.932881 6.050255 43 H 2.132238 8.015213 4.114581 6.555060 4.560109 44 H 2.794210 5.157317 2.689424 3.641586 2.568125 45 H 4.096457 4.594619 3.789563 2.556009 3.026349 46 H 4.243848 7.403123 6.244655 2.663191 3.059891 47 H 4.431888 8.588537 6.842334 3.894751 2.516295 48 H 3.073292 7.889847 5.746790 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822772 10.110544 7.366450 5.468154 42 H 11.089900 12.235965 13.916807 11.595889 9.511480 43 H 9.717334 11.142975 13.115240 11.548809 9.243347 44 H 6.059910 7.092745 9.040054 8.291444 6.109558 45 H 4.859916 5.513364 7.323167 6.660677 4.598783 46 H 5.802615 6.887158 8.469309 6.397186 4.059773 47 H 5.352937 6.961952 8.866385 7.548818 5.158629 48 H 6.692611 8.111358 9.929699 8.104573 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770810 0.000000 46 H 3.491022 6.391101 6.054253 4.763601 4.407401 47 H 4.894166 6.874336 5.987935 4.915779 4.826603 48 H 3.557147 5.135885 4.550703 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795535384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000000 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000032 0.000000121 -0.000000162 2 9 0.000000207 0.000000614 0.000000290 3 9 0.000000162 0.000000701 0.000000194 4 8 -0.000000010 0.000000162 -0.000000100 5 7 0.000000231 -0.000000142 0.000000458 6 7 0.000000186 -0.000000343 0.000000183 7 7 0.000000532 -0.000000200 0.000000489 8 7 -0.000000075 -0.000000161 -0.000000136 9 7 -0.000000379 -0.000001344 -0.000000499 10 6 0.000000130 0.000000023 0.000000783 11 6 0.000000304 0.000000192 0.000000726 12 6 0.000000146 0.000000208 0.000000356 13 6 0.000000146 0.000000183 0.000000118 14 6 -0.000000096 0.000000295 -0.000000104 15 6 -0.000000057 0.000000445 -0.000000256 16 6 -0.000000135 0.000000136 -0.000000181 17 6 -0.000000146 -0.000000190 -0.000000247 18 6 -0.000000186 -0.000000257 -0.000000261 19 6 -0.000000676 -0.000000982 -0.000000791 20 6 -0.000000227 -0.000000488 -0.000000324 21 6 -0.000000264 -0.000000682 -0.000000300 22 6 -0.000000178 -0.000000902 -0.000000411 23 6 -0.000000292 -0.000000931 -0.000000418 24 6 -0.000000320 -0.000000789 -0.000000313 25 6 -0.000000254 -0.000000510 -0.000000376 26 6 0.000000188 0.000000427 0.000000189 27 6 0.000000082 0.000000500 0.000000181 28 6 0.000000250 0.000000655 0.000000162 29 6 0.000000243 0.000000837 0.000000345 30 6 0.000000246 0.000000819 0.000000349 31 6 0.000000243 0.000000613 0.000000254 32 1 0.000000246 -0.000000403 0.000000576 33 1 0.000000352 0.000000235 0.000000614 34 1 -0.000000050 -0.000000051 -0.000000055 35 1 0.000000059 0.000000374 0.000000016 36 1 -0.000000184 -0.000000280 -0.000000302 37 1 -0.000000217 -0.000000627 -0.000000303 38 1 -0.000000333 -0.000000995 -0.000000449 39 1 -0.000000398 -0.000000742 -0.000000500 40 1 -0.000000264 -0.000000384 -0.000000389 41 1 0.000000088 0.000000331 0.000000067 42 1 0.000000315 0.000000990 0.000000352 43 1 0.000000345 0.000000937 0.000000420 44 1 0.000000224 0.000000166 0.000000390 45 1 0.000000133 -0.000000030 0.000000234 46 1 -0.000000123 0.000000336 -0.000000312 47 1 -0.000000129 0.000000504 -0.000000374 48 1 -0.000000031 0.000000630 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001344 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000059 Search for a local minimum. Step number 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= 7.28D-12 DEPred=-1.06D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00260 0.00327 0.00407 0.00679 0.00794 Eigenvalues --- 0.00903 0.01026 0.01280 0.01629 0.01661 Eigenvalues --- 0.01828 0.01941 0.01991 0.02115 0.02128 Eigenvalues --- 0.02175 0.02191 0.02208 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02263 0.02274 Eigenvalues --- 0.02284 0.02301 0.02324 0.02387 0.02498 Eigenvalues --- 0.02590 0.02664 0.02765 0.03248 0.04413 Eigenvalues --- 0.04726 0.05003 0.05062 0.05336 0.05527 Eigenvalues --- 0.05616 0.05876 0.06071 0.06741 0.06947 Eigenvalues --- 0.07921 0.08434 0.08778 0.09453 0.12429 Eigenvalues --- 0.14951 0.15695 0.15814 0.15922 0.15979 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16054 0.16316 0.17410 0.18120 Eigenvalues --- 0.19038 0.19205 0.21182 0.21986 0.22160 Eigenvalues --- 0.22921 0.23131 0.23457 0.23609 0.23949 Eigenvalues --- 0.24196 0.24675 0.24920 0.24978 0.25115 Eigenvalues --- 0.25286 0.25435 0.25909 0.26422 0.26852 Eigenvalues --- 0.28625 0.29468 0.30209 0.30527 0.32392 Eigenvalues --- 0.33400 0.33571 0.34368 0.34664 0.34684 Eigenvalues --- 0.34864 0.34979 0.35148 0.35483 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35610 0.35786 Eigenvalues --- 0.35977 0.36039 0.36290 0.36458 0.38583 Eigenvalues --- 0.39456 0.40245 0.40778 0.42452 0.42812 Eigenvalues --- 0.43400 0.43638 0.46055 0.46117 0.46563 Eigenvalues --- 0.47223 0.47399 0.47769 0.47982 0.48314 Eigenvalues --- 0.48602 0.49992 0.50464 0.51482 0.52732 Eigenvalues --- 0.53290 0.53831 0.55974 0.57425 0.60543 Eigenvalues --- 0.65476 0.66899 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.82665318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60412111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00002 0.00002 1.25202 D6 -0.85721 0.00000 0.00000 0.00002 0.00002 -0.85720 D7 -2.95497 -0.00000 0.00000 0.00002 0.00002 -2.95496 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11611 0.00000 0.00000 0.00001 0.00001 3.11612 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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-0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.053656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976123 7.927304 6.670291 2 9 0 -1.999787 10.813972 2.821634 3 9 0 2.358008 9.390884 -0.063519 4 8 0 1.085920 8.421970 4.459209 5 7 0 1.126900 11.192034 5.092782 6 7 0 2.131387 10.913742 5.954336 7 7 0 2.718862 12.602355 4.576990 8 7 0 -0.490003 7.382024 6.489533 9 7 0 3.765227 4.253693 11.995079 10 6 0 3.058234 11.782631 5.605683 11 6 0 1.499020 12.197972 4.282323 12 6 0 -0.103101 10.428076 5.111495 13 6 0 -0.055679 9.191855 4.174611 14 6 0 -1.349044 8.335748 4.370749 15 6 0 -1.361788 7.112853 3.442871 16 6 0 -1.474875 7.878248 5.800916 17 6 0 -2.192334 7.232071 8.032934 18 6 0 -0.872885 7.015637 7.765429 19 6 0 2.983635 4.723174 11.282501 20 6 0 0.122262 6.433578 8.683381 21 6 0 -0.113938 6.374973 10.060937 22 6 0 0.817865 5.813080 10.915502 23 6 0 2.013626 5.304196 10.400048 24 6 0 2.264784 5.365239 9.026976 25 6 0 1.323955 5.926303 8.180223 26 6 0 0.064281 9.651574 2.725020 27 6 0 1.173766 9.302392 1.959480 28 6 0 1.274986 9.743794 0.651908 29 6 0 0.308103 10.531836 0.054441 30 6 0 -0.803970 10.887733 0.806868 31 6 0 -0.902304 10.445320 2.112527 32 1 0 4.010734 11.832332 6.114274 33 1 0 0.857095 12.599602 3.511676 34 1 0 0.928662 7.988720 5.319978 35 1 0 -2.207867 8.968094 4.136632 36 1 0 -2.742456 7.007168 8.933778 37 1 0 -1.027024 6.786734 10.475336 38 1 0 0.628503 5.773588 11.981777 39 1 0 3.192695 4.971279 8.629062 40 1 0 1.513623 5.968836 7.114987 41 1 0 1.952178 8.688750 2.391554 42 1 0 0.426759 10.856151 -0.972139 43 1 0 -1.595482 11.502488 0.395454 44 1 0 -0.928350 11.083134 4.832853 45 1 0 -0.246553 10.104546 6.141779 46 1 0 -0.475939 6.499777 3.616272 47 1 0 -2.249432 6.504229 3.627349 48 1 0 -1.371498 7.421323 2.396182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908996 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651212 4.233782 4.797090 0.000000 5 N 5.475563 3.882939 5.598858 2.841891 0.000000 6 N 5.959703 5.185593 6.211686 3.088257 1.352301 7 N 7.659690 5.342774 5.654917 4.489542 2.188467 8 N 2.551626 5.245111 7.422209 2.772587 4.368234 9 N 9.343157 12.665889 13.182595 9.019011 10.136225 10 C 7.239502 5.854298 6.192788 4.061831 2.083728 11 C 6.630829 4.036176 5.244421 3.802648 1.344332 12 C 4.115576 2.998299 5.823539 2.421510 1.448062 13 C 4.044317 2.870778 4.881316 1.406047 2.498449 14 C 2.846420 2.994130 5.875226 2.438096 3.848376 15 C 3.699412 3.806738 5.596524 2.956012 5.055244 16 C 1.735502 4.215462 7.167333 2.941680 4.272220 17 C 1.718857 6.326510 9.535127 4.993428 5.945008 18 C 2.540487 6.335484 8.796187 4.092161 5.346445 19 C 8.188874 11.555024 12.284589 7.989977 9.143645 20 C 3.985440 7.619121 9.500131 4.767176 6.045213 21 C 4.700884 8.698772 10.849463 6.083520 7.030385 22 C 6.073393 9.922640 11.649534 6.968636 7.933015 23 C 6.759392 10.193010 11.238588 6.773088 7.976214 24 C 6.291681 9.294166 9.942415 5.621194 7.122093 25 C 4.977405 7.978159 9.001770 4.486753 6.107294 26 C 5.270894 2.370839 3.620097 2.358619 3.018024 27 C 6.426833 3.619339 2.345802 2.651698 3.659306 28 C 7.588972 4.071502 1.345110 4.034663 4.673402 29 C 7.831935 3.614321 2.348999 4.945555 5.146957 30 C 6.918245 2.344078 3.605030 4.794921 4.710617 31 C 5.604850 1.357647 4.059144 3.681562 3.682006 32 H 8.023376 6.928557 6.845240 4.787938 3.125688 33 H 6.819148 3.438954 5.032955 4.289847 2.133996 34 H 4.132125 4.774890 5.743791 0.976401 3.217473 35 H 2.844800 2.275914 6.218299 3.354302 4.120777 36 H 2.454511 7.238896 10.613585 6.056393 6.873010 37 H 4.424732 8.703106 11.371346 6.582728 7.281342 38 H 6.770798 10.780611 12.695085 7.988253 8.778736 39 H 7.115418 9.737820 9.787266 5.808050 7.447857 40 H 4.918452 7.365613 7.997147 3.640598 5.614326 41 H 6.570810 4.507723 2.585551 2.257603 3.774141 42 H 8.863661 4.503623 2.588884 5.988261 6.114432 43 H 7.352666 2.554187 4.505509 5.761390 5.438073 44 H 4.186742 2.294652 6.135008 3.358376 2.074482 45 H 3.531325 3.821056 6.767479 2.727194 2.041910 46 H 4.197117 4.643903 5.470888 2.616252 5.173630 47 H 3.436964 4.391512 6.571437 3.936279 5.960085 48 H 4.593348 3.476467 4.882471 3.360994 5.266109 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430706 6.419228 0.000000 9 N 9.138723 11.217089 7.629186 0.000000 10 C 1.317411 1.358429 5.721584 9.899957 0.000000 11 C 2.201082 1.318472 5.658740 11.301941 2.086848 12 C 2.437045 3.602312 3.365579 10.023507 3.474633 13 C 3.303873 4.414917 2.970352 10.007222 4.296108 14 C 4.611638 5.898672 2.477254 10.047356 5.729761 15 C 5.740774 6.933438 3.180347 10.373107 6.783891 16 C 4.716237 6.434486 1.300156 8.886154 5.985934 17 C 6.047300 8.056261 2.302716 7.749959 7.359865 18 C 5.244133 7.367375 1.381575 6.857868 6.545413 19 C 8.212113 10.349661 6.489082 1.157180 9.059127 20 C 5.617485 7.852298 2.467263 5.384277 6.834071 21 C 6.519668 8.768050 3.729678 4.825832 7.691211 22 C 7.235694 9.480759 4.874557 3.504870 8.297529 23 C 7.158577 9.363145 5.087008 2.591483 8.126947 24 C 6.343879 8.507903 4.253809 3.506637 7.315582 25 C 5.520965 7.713541 2.875412 4.828102 6.628164 26 C 4.036642 4.379920 4.430535 11.347604 4.669409 27 C 4.412750 4.486472 5.193970 11.529020 4.795582 28 C 5.497085 5.065808 6.539955 12.845623 5.645946 29 C 6.187001 5.527410 7.208932 13.926436 6.320126 30 C 5.925659 5.437288 6.684404 13.786375 6.224636 31 C 4.917540 4.882542 5.358354 12.561327 5.447605 32 H 2.097935 2.150607 6.340560 9.595828 1.080922 33 H 3.229944 2.145013 6.156739 12.250697 3.146001 34 H 3.225634 5.004246 1.936117 8.158034 4.360100 35 H 5.091043 6.137950 3.317049 10.938858 6.149110 36 H 6.920458 8.950626 3.344906 7.700852 8.217619 37 H 6.888192 9.090852 4.065634 5.629528 8.084667 38 H 8.062870 10.287493 5.831197 3.485583 9.092126 39 H 6.602529 8.653157 4.894031 3.488954 7.453417 40 H 5.116721 7.203999 2.530377 5.641519 6.201938 41 H 4.204298 4.547553 4.946232 10.732408 4.596312 42 H 7.133381 6.252663 8.281700 14.929386 7.144981 43 H 6.718434 6.108070 7.438959 14.691274 6.991569 44 H 3.263190 3.959249 4.078597 10.953009 4.120608 45 H 2.518835 4.181064 2.755418 9.197173 3.744994 46 H 5.634517 6.954940 3.005693 9.655921 6.660082 47 H 6.637036 7.922935 3.472493 10.547983 7.742522 48 H 6.093247 6.951982 4.187374 11.338371 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799590 2.545372 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976355 2.526766 1.506823 2.481731 17 C 7.235561 4.807718 4.826252 3.916739 4.666122 18 C 6.679413 4.390977 4.277584 3.673320 4.351205 19 C 10.347907 8.952942 8.929090 8.921610 9.276479 20 C 7.381938 5.363317 5.288550 4.937792 5.488785 21 C 8.360701 6.397244 6.525876 6.143970 6.774983 22 C 9.232003 7.472140 7.590706 7.341196 7.891800 23 C 9.231225 7.661819 7.625745 7.539915 7.941471 24 C 8.353704 6.824236 6.600983 6.600313 6.883923 25 C 7.386345 5.632010 5.349032 5.240462 5.573474 26 C 3.311769 2.515201 1.525465 2.537185 2.999014 27 C 3.726362 3.582283 2.535854 3.621213 3.663818 28 C 4.387834 4.717550 3.805882 4.764232 4.654450 29 C 4.697795 5.074806 4.347837 5.118540 5.095041 30 C 4.370272 4.385467 3.844169 4.417124 4.637822 31 C 3.680511 3.103681 2.557369 3.122409 3.617496 32 H 3.130246 4.461069 5.222081 6.632737 7.633733 33 H 1.080404 2.863027 3.589621 4.877039 5.918834 34 H 4.372623 2.656776 1.930887 2.491868 3.088176 35 H 4.918775 2.740794 2.164122 1.091901 2.153851 36 H 8.159080 5.768766 5.885686 4.952571 5.662815 37 H 8.603243 6.548572 6.813755 6.306277 7.047977 38 H 10.065391 8.330683 8.550116 8.270617 8.869487 39 H 8.601614 7.280946 6.943149 7.076742 7.226771 40 H 6.842976 5.149038 4.636418 4.618222 4.802207 41 H 4.011857 3.827206 2.732013 3.865216 3.817210 42 H 5.528073 6.121650 5.430622 6.168659 6.058341 43 H 5.016712 5.061878 4.689568 5.088413 5.348856 44 H 2.727283 1.089852 2.184439 2.817562 4.228836 45 H 3.299550 1.089373 2.176967 2.735083 4.180679 46 H 6.067414 4.219744 2.781303 2.168488 1.091173 47 H 6.848254 4.712325 3.512176 2.172050 1.091955 48 H 5.883347 4.245271 2.833544 2.176141 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452171 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933465 3.763015 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398056 26 C 3.869731 6.254618 5.764735 10.297681 6.772069 27 C 4.878536 7.245944 6.567121 10.543415 7.385567 28 C 6.128154 8.532913 7.915704 11.880051 8.763039 29 C 6.575904 8.988714 8.556736 12.921624 9.554521 30 C 5.869210 8.216292 7.963633 12.731326 9.095981 31 C 4.530111 6.858598 6.612027 11.486162 7.766591 32 H 6.769408 7.957494 7.055254 8.849048 7.132116 33 H 5.741941 7.651875 7.229656 11.267033 8.081236 34 H 2.453669 4.203958 3.189466 7.102000 3.792259 35 H 2.120113 4.265581 4.331562 9.799718 5.703174 36 H 3.490038 1.079229 2.204633 6.597063 2.932287 37 H 4.821014 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183453 5.870697 4.631868 2.673201 3.401298 40 H 3.782030 4.021505 2.685942 4.591382 2.147494 41 H 4.901566 7.150109 6.297525 9.789721 6.929753 42 H 7.639266 10.054101 9.632431 13.940130 10.624544 43 H 6.509123 8.770621 8.658552 13.618194 9.865811 44 H 3.392216 5.164190 5.014740 9.866645 6.127701 45 H 2.565418 3.951411 3.545405 8.112972 4.480153 46 H 2.769607 4.794702 4.199903 8.596281 5.102727 47 H 2.685564 4.465668 4.390914 9.442378 5.585103 48 H 3.436812 5.699347 5.407588 10.257381 6.537265 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384538 0.000000 26 C 8.036389 9.076669 9.033587 7.932813 6.724853 27 C 8.709854 9.618332 9.377320 8.163393 7.079419 28 C 10.089989 11.000038 10.736938 9.502273 8.441040 29 C 10.843781 11.852813 11.716169 10.537016 9.395276 30 C 10.318863 11.426590 11.451805 10.367515 9.138392 31 C 8.964735 10.094999 10.179234 9.145888 7.886360 32 H 7.897584 8.335323 8.060574 7.304483 6.809413 33 H 9.087449 10.043659 10.100009 9.205223 8.157586 34 H 5.115456 6.004630 5.847301 4.733890 3.548354 35 H 6.797514 8.066117 8.394970 7.543250 6.170646 36 H 2.929038 4.246052 5.260264 5.270395 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272958 9.067185 8.694536 7.427804 6.444723 42 H 11.920657 12.919038 12.754175 11.554685 10.434274 43 H 11.041193 12.201026 12.310012 11.272562 10.010972 44 H 7.082578 8.235373 8.546637 7.776959 6.547569 45 H 5.411756 6.506774 6.803280 6.090337 4.907082 46 H 6.456031 7.444747 7.324409 6.170450 4.939447 47 H 6.779977 7.937454 8.092169 7.129615 5.816506 48 H 7.837396 8.941956 8.944449 7.836929 6.554058 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640677 5.631279 6.456295 7.219581 7.227877 33 H 3.152499 3.658030 4.063071 4.065652 3.606330 34 H 3.200944 3.616456 4.999110 5.880341 5.636883 35 H 2.760878 4.035739 4.987512 5.043777 4.091855 36 H 7.308852 8.321399 9.603037 10.028550 9.212122 37 H 8.334605 9.148323 10.513952 11.153627 10.504629 38 H 10.052097 10.639370 12.022745 12.845424 12.372754 39 H 8.157808 8.204751 9.491548 10.619076 10.590773 40 H 5.910580 6.148768 7.488567 8.492677 8.328214 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980729 4.912110 4.966485 4.032643 45 H 3.460641 4.489140 5.708231 6.127471 5.420827 46 H 3.319637 3.649813 4.730416 5.436806 5.220586 47 H 4.009144 4.725440 5.636448 5.960560 5.409212 48 H 2.672754 3.194917 3.929407 4.240295 3.855387 31 32 33 34 35 31 C 0.000000 32 H 6.486580 0.000000 33 H 3.113524 4.160248 0.000000 34 H 4.435658 4.990334 4.953313 0.000000 35 H 2.825544 7.126425 4.792955 3.492462 0.000000 36 H 7.857259 8.765694 8.580867 5.244054 5.209954 37 H 9.128931 8.357986 9.264551 5.643332 6.806752 38 H 11.025903 9.087104 10.880686 7.026839 8.932869 39 H 9.444541 7.353054 9.478079 5.018051 8.082234 40 H 7.134439 6.451168 7.575087 2.764809 5.631663 41 H 3.363251 5.289462 4.212914 3.180140 4.519879 42 H 3.383837 8.000941 4.830052 6.932878 6.050253 43 H 2.132238 8.015196 4.114563 6.555059 4.560108 44 H 2.794219 5.157314 2.689423 3.641590 2.568128 45 H 4.096462 4.594616 3.789562 2.556014 3.026366 46 H 4.243860 7.403135 6.244661 2.663169 3.059891 47 H 4.431889 8.588548 6.842328 3.894738 2.516292 48 H 3.073298 7.889844 5.746784 3.763144 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709074 2.456949 0.000000 39 H 6.282015 4.950821 4.296449 0.000000 40 H 4.743452 4.291361 4.950474 2.471199 0.000000 41 H 8.226056 8.822745 10.110522 7.366476 5.468188 42 H 11.089895 12.235943 13.916791 11.595912 9.511505 43 H 9.717327 11.142958 13.115231 11.548836 9.243374 44 H 6.059873 7.092700 9.040032 8.291501 6.109616 45 H 4.859891 5.513323 7.323148 6.660738 4.598853 46 H 5.802622 6.887147 8.469287 6.397128 4.059712 47 H 5.352963 6.961969 8.866386 7.548762 5.158570 48 H 6.692623 8.111355 9.929686 8.104527 5.718458 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965381 4.506821 0.000000 45 H 4.571988 7.185129 6.065814 1.770810 0.000000 46 H 3.491030 6.391116 6.054268 4.763603 4.407399 47 H 4.894164 6.874337 5.987937 4.915777 4.826610 48 H 3.557136 5.135889 4.550713 4.420702 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724356 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789945502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2042 1045. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2835 2410. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000231 -0.000000002 -0.000000099 2 9 0.000000386 0.000000541 0.000000363 3 9 0.000000313 0.000000641 0.000000053 4 8 0.000000172 -0.000000274 0.000000420 5 7 -0.000000096 0.000000179 0.000000407 6 7 0.000000158 0.000000356 0.000001026 7 7 0.000000113 0.000000554 0.000001454 8 7 -0.000000289 0.000000205 -0.000000425 9 7 -0.000000565 -0.000001264 -0.000000695 10 6 0.000000781 -0.000001046 -0.000000278 11 6 0.000000371 -0.000000512 0.000000243 12 6 0.000000269 -0.000000200 0.000000062 13 6 -0.000000176 0.000000433 0.000000086 14 6 0.000000202 0.000000442 0.000000013 15 6 -0.000000265 0.000000476 -0.000000226 16 6 0.000000257 -0.000000127 -0.000000124 17 6 -0.000000189 -0.000000121 -0.000000295 18 6 -0.000000185 -0.000000372 -0.000000057 19 6 -0.000000275 -0.000001158 -0.000000385 20 6 -0.000000279 -0.000000403 -0.000000372 21 6 -0.000000289 -0.000000706 -0.000000350 22 6 -0.000000408 -0.000000867 -0.000000454 23 6 -0.000000338 -0.000000936 -0.000000441 24 6 -0.000000413 -0.000000606 -0.000000563 25 6 -0.000000092 -0.000000525 -0.000000403 26 6 0.000000011 0.000000516 0.000000066 27 6 0.000000332 0.000000389 -0.000000005 28 6 -0.000000069 0.000000725 0.000000447 29 6 0.000000335 0.000000862 0.000000140 30 6 0.000000377 0.000000795 0.000000341 31 6 0.000000059 0.000000641 0.000000345 32 1 0.000000244 -0.000000368 0.000000581 33 1 0.000000382 0.000000374 0.000000608 34 1 0.000000054 0.000000087 -0.000000184 35 1 0.000000062 0.000000517 0.000000062 36 1 -0.000000178 -0.000000289 -0.000000278 37 1 -0.000000250 -0.000000720 -0.000000254 38 1 -0.000000386 -0.000001058 -0.000000380 39 1 -0.000000300 -0.000000720 -0.000000518 40 1 -0.000000205 -0.000000350 -0.000000352 41 1 0.000000007 0.000000407 0.000000018 42 1 0.000000298 0.000000988 0.000000391 43 1 0.000000303 0.000000954 0.000000453 44 1 0.000000161 0.000000246 0.000000309 45 1 0.000000038 -0.000000107 0.000000224 46 1 -0.000000094 0.000000356 -0.000000347 47 1 -0.000000095 0.000000492 -0.000000358 48 1 -0.000000016 0.000000554 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001454 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000106 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= 6.09D-11 DEPred=-3.05D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00260 0.00327 0.00407 0.00679 0.00794 Eigenvalues --- 0.00903 0.01026 0.01280 0.01629 0.01661 Eigenvalues --- 0.01828 0.01941 0.01991 0.02115 0.02128 Eigenvalues --- 0.02175 0.02191 0.02208 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02263 0.02274 Eigenvalues --- 0.02284 0.02301 0.02324 0.02387 0.02498 Eigenvalues --- 0.02590 0.02664 0.02765 0.03248 0.04413 Eigenvalues --- 0.04726 0.05003 0.05062 0.05336 0.05527 Eigenvalues --- 0.05616 0.05876 0.06071 0.06741 0.06947 Eigenvalues --- 0.07921 0.08434 0.08778 0.09453 0.12429 Eigenvalues --- 0.14951 0.15695 0.15814 0.15922 0.15979 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16054 0.16316 0.17410 0.18120 Eigenvalues --- 0.19038 0.19205 0.21182 0.21986 0.22160 Eigenvalues --- 0.22921 0.23131 0.23457 0.23609 0.23949 Eigenvalues --- 0.24196 0.24675 0.24920 0.24978 0.25115 Eigenvalues --- 0.25286 0.25435 0.25909 0.26422 0.26852 Eigenvalues --- 0.28625 0.29468 0.30209 0.30527 0.32392 Eigenvalues --- 0.33400 0.33571 0.34368 0.34664 0.34684 Eigenvalues --- 0.34864 0.34979 0.35148 0.35483 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35610 0.35786 Eigenvalues --- 0.35977 0.36039 0.36290 0.36458 0.38583 Eigenvalues --- 0.39456 0.40245 0.40778 0.42452 0.42812 Eigenvalues --- 0.43400 0.43638 0.46055 0.46117 0.46563 Eigenvalues --- 0.47223 0.47399 0.47769 0.47982 0.48314 Eigenvalues --- 0.48602 0.49992 0.50464 0.51482 0.52732 Eigenvalues --- 0.53290 0.53831 0.55974 0.57425 0.60543 Eigenvalues --- 0.65476 0.66899 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.38767177D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38152 0.61848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 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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=-4.619883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976133 7.927276 6.670281 2 9 0 -1.999785 10.813980 2.821640 3 9 0 2.357996 9.390878 -0.063529 4 8 0 1.085915 8.421963 4.459204 5 7 0 1.126909 11.192021 5.092789 6 7 0 2.131391 10.913718 5.954347 7 7 0 2.718889 12.602324 4.577003 8 7 0 -0.490004 7.382031 6.489533 9 7 0 3.765238 4.253729 11.995087 10 6 0 3.058249 11.782594 5.605694 11 6 0 1.499044 12.197953 4.282330 12 6 0 -0.103097 10.428073 5.111495 13 6 0 -0.055681 9.191853 4.174609 14 6 0 -1.349050 8.335752 4.370748 15 6 0 -1.361805 7.112861 3.442864 16 6 0 -1.474879 7.878245 5.800913 17 6 0 -2.192341 7.232047 8.032924 18 6 0 -0.872888 7.015633 7.765426 19 6 0 2.983644 4.723204 11.282508 20 6 0 0.122262 6.433584 8.683380 21 6 0 -0.113950 6.374956 10.060933 22 6 0 0.817856 5.813071 10.915501 23 6 0 2.013633 5.304219 10.400052 24 6 0 2.264803 5.365283 9.026983 25 6 0 1.323971 5.926340 8.180227 26 6 0 0.064277 9.651574 2.725018 27 6 0 1.173759 9.302388 1.959474 28 6 0 1.274977 9.743792 0.651903 29 6 0 0.308096 10.531839 0.054440 30 6 0 -0.803973 10.887740 0.806870 31 6 0 -0.902305 10.445325 2.112529 32 1 0 4.010749 11.832285 6.114288 33 1 0 0.857126 12.599592 3.511681 34 1 0 0.928659 7.988720 5.319977 35 1 0 -2.207870 8.968104 4.136638 36 1 0 -2.742464 7.007134 8.933765 37 1 0 -1.027049 6.786692 10.475328 38 1 0 0.628484 5.773562 11.981772 39 1 0 3.192726 4.971347 8.629073 40 1 0 1.513649 5.968889 7.114995 41 1 0 1.952170 8.688743 2.391545 42 1 0 0.426751 10.856156 -0.972140 43 1 0 -1.595483 11.502499 0.395460 44 1 0 -0.928340 11.083138 4.832849 45 1 0 -0.246558 10.104542 6.141777 46 1 0 -0.475957 6.499782 3.616255 47 1 0 -2.249449 6.504240 3.627346 48 1 0 -1.371522 7.421336 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909007 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475581 3.882943 5.598866 2.841889 0.000000 6 N 5.959714 5.185596 6.211701 3.088255 1.352301 7 N 7.659710 5.342785 5.654924 4.489532 2.188467 8 N 2.551626 5.245107 7.422209 2.772583 4.368217 9 N 9.343158 12.665880 13.182597 9.019007 10.136192 10 C 7.239516 5.854304 6.192798 4.061821 2.083728 11 C 6.630852 4.036186 5.244421 3.802639 1.344332 12 C 4.115596 2.998296 5.823540 2.421511 1.448062 13 C 4.044326 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699398 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535128 4.993430 5.945015 18 C 2.540487 6.335484 8.796188 4.092160 5.346438 19 C 8.188874 11.555016 12.284590 7.989973 9.143614 20 C 3.985441 7.619117 9.500132 4.767173 6.045195 21 C 4.700884 8.698774 10.849471 6.083525 7.030384 22 C 6.073393 9.922639 11.649542 6.968640 7.933006 23 C 6.759392 10.193003 11.238590 6.773084 7.976186 24 C 6.291682 9.294153 9.942409 5.621180 7.122047 25 C 4.977407 7.978147 9.001764 4.486738 6.107251 26 C 5.270900 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345110 4.034665 4.673409 29 C 7.831939 3.614321 2.348999 4.945557 5.146966 30 C 6.918251 2.344078 3.605030 4.794922 4.710625 31 C 5.604858 1.357647 4.059144 3.681562 3.682012 32 H 8.023387 6.928563 6.845252 4.787928 3.125689 33 H 6.819175 3.438968 5.032949 4.289840 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217461 35 H 2.844801 2.275913 6.218301 3.354302 4.120775 36 H 2.454511 7.238903 10.613587 6.056395 6.873022 37 H 4.424731 8.703114 11.371359 6.582741 7.281359 38 H 6.770797 10.780614 12.695096 7.988260 8.778737 39 H 7.115420 9.737802 9.787254 5.808029 7.447797 40 H 4.918454 7.365597 7.997132 3.640570 5.614267 41 H 6.570812 4.507722 2.585552 2.257605 3.774145 42 H 8.863664 4.503623 2.588884 5.988263 6.114441 43 H 7.352672 2.554187 4.505509 5.761391 5.438080 44 H 4.186773 2.294646 6.135003 3.358376 2.074482 45 H 3.531343 3.821048 6.767483 2.727198 2.041910 46 H 4.197105 4.643896 5.470881 2.616254 5.173629 47 H 3.436940 4.391510 6.571437 3.936281 5.960085 48 H 4.593334 3.476459 4.882474 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430682 6.419207 0.000000 9 N 9.138679 11.217035 7.629187 0.000000 10 C 1.317411 1.358429 5.721558 9.899899 0.000000 11 C 2.201082 1.318472 5.658724 11.301900 2.086848 12 C 2.437045 3.602312 3.365570 10.023492 3.474633 13 C 3.303872 4.414915 2.970348 10.007216 4.296104 14 C 4.611633 5.898669 2.477256 10.047358 5.729756 15 C 5.740773 6.933436 3.180359 10.373125 6.783887 16 C 4.716230 6.434483 1.300156 8.886154 5.985926 17 C 6.047300 8.056267 2.302716 7.749959 7.359866 18 C 5.244117 7.367362 1.381575 6.857868 6.545396 19 C 8.212070 10.349610 6.489083 1.157180 9.059071 20 C 5.617457 7.852271 2.467263 5.384277 6.834039 21 C 6.519659 8.768043 3.729680 4.825832 7.691200 22 C 7.235677 9.480741 4.874559 3.504870 8.297507 23 C 7.158536 9.363100 5.087009 2.591483 8.126896 24 C 6.343817 8.507836 4.253808 3.506637 7.315508 25 C 5.520907 7.713481 2.875411 4.828102 6.628097 26 C 4.036649 4.379924 4.430533 11.347600 4.669412 27 C 4.412760 4.486475 5.193969 11.529018 4.795586 28 C 5.497098 5.065816 6.539954 12.845623 5.645956 29 C 6.187014 5.527423 7.208931 13.926434 6.320139 30 C 5.925669 5.437302 6.684402 13.786370 6.224648 31 C 4.917547 4.882553 5.358351 12.561321 5.447613 32 H 2.097936 2.150607 6.340532 9.595759 1.080922 33 H 3.229944 2.145013 6.156728 12.250662 3.146001 34 H 3.225617 5.004226 1.936115 8.158029 4.360077 35 H 5.091038 6.137950 3.317047 10.938856 6.149105 36 H 6.920462 8.950637 3.344906 7.700852 8.217625 37 H 6.888204 9.090867 4.065637 5.629527 8.084679 38 H 8.062865 10.287488 5.831199 3.485584 9.092118 39 H 6.602451 8.653069 4.894030 3.488954 7.453321 40 H 5.116644 7.203920 2.530375 5.641519 6.201850 41 H 4.204307 4.547549 4.946232 10.732408 4.596312 42 H 7.133396 6.252678 8.281699 14.929384 7.144996 43 H 6.718444 6.108087 7.438956 14.691268 6.991582 44 H 3.263191 3.959250 4.078594 10.952998 4.120610 45 H 2.518836 4.181065 2.755407 9.197161 3.744996 46 H 5.634516 6.954933 3.005709 9.655947 6.660074 47 H 6.637032 7.922933 3.472503 10.548002 7.742516 48 H 6.093251 6.951986 4.187384 11.338391 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526767 1.506824 2.481731 17 C 7.235572 4.807730 4.826257 3.916739 4.666117 18 C 6.679406 4.390977 4.277585 3.673321 4.351210 19 C 10.347869 8.952928 8.929085 8.921613 9.276497 20 C 7.381919 5.363311 5.288547 4.937793 5.488796 21 C 8.360699 6.397251 6.525880 6.143973 6.774989 22 C 9.231993 7.472141 7.590709 7.341198 7.891810 23 C 9.231191 7.661806 7.625740 7.539917 7.941488 24 C 8.353651 6.824210 6.600971 6.600314 6.883945 25 C 7.386297 5.631985 5.349018 5.240462 5.573494 26 C 3.311771 2.515201 1.525466 2.537184 2.999012 27 C 3.726361 3.582284 2.535855 3.621214 3.663817 28 C 4.387837 4.717551 3.805883 4.764231 4.654448 29 C 4.697803 5.074806 4.347837 5.118540 5.095037 30 C 4.370282 4.385466 3.844169 4.417123 4.637818 31 C 3.680519 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222077 6.632731 7.633728 33 H 1.080404 2.863027 3.589620 4.877042 5.918835 34 H 4.372607 2.656771 1.930887 2.491872 3.088188 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159096 5.768781 5.885692 4.952571 5.662807 37 H 8.603262 6.548592 6.813767 6.306280 7.047978 38 H 10.065391 8.330691 8.550123 8.270620 8.869494 39 H 8.601544 7.280911 6.943131 7.076742 7.226797 40 H 6.842912 5.149001 4.636395 4.618222 4.802234 41 H 4.011851 3.827208 2.732014 3.865216 3.817211 42 H 5.528082 6.121650 5.430623 6.168659 6.058337 43 H 5.016724 5.061876 4.689567 5.088411 5.348850 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067408 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764735 10.297677 6.772067 27 C 4.878536 7.245946 6.567122 10.543414 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575904 8.988717 8.556737 12.921622 9.554520 30 C 5.869211 8.216295 7.963634 12.731321 9.095979 31 C 4.530112 6.858602 6.612027 11.486156 7.766588 32 H 6.769398 7.957492 7.055232 8.848981 7.132078 33 H 5.741946 7.651890 7.229654 11.267001 8.081222 34 H 2.453671 4.203960 3.189466 7.101995 3.792256 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821016 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782030 4.021508 2.685943 4.591381 2.147494 41 H 4.901567 7.150111 6.297526 9.789722 6.929754 42 H 7.639266 10.054103 9.632431 13.940129 10.624543 43 H 6.509123 8.770625 8.658551 13.618189 9.865808 44 H 3.392225 5.164211 5.014746 9.866635 6.127700 45 H 2.565416 3.951422 3.545404 8.112961 4.480147 46 H 2.769609 4.794700 4.199913 8.596307 5.102744 47 H 2.685562 4.465656 4.390917 9.442397 5.585113 48 H 3.436812 5.699342 5.407594 10.257401 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036394 9.076672 9.033583 7.932802 6.724842 27 C 8.709861 9.618337 9.377319 8.163385 7.079409 28 C 10.089996 11.000044 10.736938 9.502266 8.441031 29 C 10.843787 11.852817 11.716167 10.537008 9.395268 30 C 10.318867 11.426592 11.451801 10.367505 9.138383 31 C 8.964738 10.095001 10.179229 9.145877 7.886349 32 H 7.897568 8.335295 8.060515 7.304398 6.809337 33 H 9.087451 10.043652 10.099982 9.205179 8.157546 34 H 5.115460 6.004633 5.847297 4.733877 3.548340 35 H 6.797513 8.066116 8.394968 7.543248 6.170643 36 H 2.929035 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272966 9.067192 8.694536 7.427796 6.444715 42 H 11.920663 12.919043 12.754174 11.554677 10.434266 43 H 11.041196 12.201027 12.310007 11.272551 10.010963 44 H 7.082589 8.235378 8.546629 7.776939 6.547550 45 H 5.411764 6.506777 6.803270 6.090314 4.907058 46 H 6.456043 7.444763 7.324433 6.170480 4.939475 47 H 6.779979 7.937460 8.092185 7.129640 5.816530 48 H 7.837403 8.941967 8.944467 7.836951 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456307 7.219596 7.227890 33 H 3.152500 3.658026 4.063068 4.065655 3.606340 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035741 4.987514 5.043779 4.091856 36 H 7.308857 8.321402 9.603040 10.028554 9.212126 37 H 8.334617 9.148336 10.513964 11.153639 10.504639 38 H 10.052104 10.639380 12.022754 12.845432 12.372760 39 H 8.157792 8.204736 9.491535 10.619063 10.590758 40 H 5.910561 6.148750 7.488552 8.492662 8.328199 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319631 3.649807 4.730408 5.436797 5.220577 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194921 3.929409 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990310 4.953301 0.000000 35 H 2.825544 7.126419 4.792961 3.492463 0.000000 36 H 7.857264 8.765696 8.580887 5.244056 5.209954 37 H 9.128941 8.357995 9.264572 5.643342 6.806753 38 H 11.025908 9.087091 10.880690 7.026845 8.932868 39 H 9.444525 7.352943 9.478019 5.018033 8.082232 40 H 7.134422 6.451072 7.575032 2.764782 5.631660 41 H 3.363251 5.289463 4.212905 3.180144 4.519881 42 H 3.383837 8.000958 4.830056 6.932880 6.050255 43 H 2.132238 8.015210 4.114576 6.555060 4.560109 44 H 2.794213 5.157316 2.689425 3.641588 2.568127 45 H 4.096458 4.594618 3.789563 2.556012 3.026354 46 H 4.243852 7.403127 6.244656 2.663184 3.059891 47 H 4.431887 8.588541 6.842332 3.894747 2.516294 48 H 3.073294 7.889846 5.746787 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822759 10.110533 7.366462 5.468169 42 H 11.089898 12.235955 13.916799 11.595899 9.511491 43 H 9.717331 11.142966 13.115235 11.548821 9.243359 44 H 6.059898 7.092726 9.040044 8.291471 6.109586 45 H 4.859906 5.513344 7.323158 6.660706 4.598816 46 H 5.802617 6.887154 8.469301 6.397162 4.059748 47 H 5.352948 6.961961 8.866387 7.548795 5.158604 48 H 6.692616 8.111358 9.929694 8.104554 5.718484 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506813 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491026 6.391107 6.054258 4.763602 4.407401 47 H 4.894166 6.874336 5.987934 4.915778 4.826605 48 H 3.557143 5.135886 4.550706 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793432098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000010 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3095 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000000133 -0.000000139 2 9 0.000000220 0.000000596 0.000000319 3 9 0.000000207 0.000000688 0.000000157 4 8 0.000000038 0.000000061 0.000000008 5 7 0.000000198 0.000000134 0.000000300 6 7 0.000000385 -0.000000341 0.000000578 7 7 0.000000197 -0.000000100 0.000000649 8 7 -0.000000145 -0.000000172 -0.000000247 9 7 -0.000000548 -0.000001261 -0.000000674 10 6 0.000000211 -0.000000238 0.000000554 11 6 0.000000375 0.000000199 0.000000524 12 6 0.000000074 -0.000000056 0.000000239 13 6 0.000000041 0.000000262 0.000000085 14 6 0.000000042 0.000000299 -0.000000034 15 6 -0.000000099 0.000000463 -0.000000247 16 6 -0.000000107 0.000000129 -0.000000221 17 6 -0.000000093 -0.000000159 -0.000000278 18 6 -0.000000197 -0.000000306 -0.000000052 19 6 -0.000000139 -0.000001283 -0.000000269 20 6 -0.000000223 -0.000000463 -0.000000387 21 6 -0.000000256 -0.000000639 -0.000000414 22 6 -0.000000461 -0.000000792 -0.000000361 23 6 -0.000000450 -0.000000859 -0.000000538 24 6 -0.000000355 -0.000000716 -0.000000654 25 6 -0.000000315 -0.000000499 -0.000000362 26 6 0.000000109 0.000000472 0.000000176 27 6 0.000000143 0.000000473 0.000000147 28 6 0.000000146 0.000000688 0.000000223 29 6 0.000000265 0.000000851 0.000000295 30 6 0.000000283 0.000000793 0.000000369 31 6 0.000000286 0.000000604 0.000000241 32 1 0.000000254 -0.000000399 0.000000594 33 1 0.000000401 0.000000241 0.000000692 34 1 -0.000000038 -0.000000020 -0.000000081 35 1 0.000000068 0.000000419 0.000000033 36 1 -0.000000185 -0.000000266 -0.000000288 37 1 -0.000000211 -0.000000632 -0.000000273 38 1 -0.000000323 -0.000001006 -0.000000384 39 1 -0.000000334 -0.000000785 -0.000000499 40 1 -0.000000240 -0.000000393 -0.000000367 41 1 0.000000077 0.000000353 0.000000056 42 1 0.000000308 0.000000986 0.000000370 43 1 0.000000332 0.000000931 0.000000424 44 1 0.000000234 0.000000213 0.000000370 45 1 0.000000120 -0.000000048 0.000000262 46 1 -0.000000129 0.000000353 -0.000000330 47 1 -0.000000124 0.000000495 -0.000000362 48 1 -0.000000027 0.000000598 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 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 0.000000406 RMS 0.000000081 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= -1.55D-11 DEPred=-4.62D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00260 0.00327 0.00407 0.00679 0.00794 Eigenvalues --- 0.00903 0.01026 0.01280 0.01629 0.01661 Eigenvalues --- 0.01828 0.01941 0.01991 0.02115 0.02128 Eigenvalues --- 0.02175 0.02191 0.02208 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02263 0.02274 Eigenvalues --- 0.02284 0.02301 0.02324 0.02387 0.02498 Eigenvalues --- 0.02590 0.02664 0.02765 0.03248 0.04413 Eigenvalues --- 0.04726 0.05003 0.05062 0.05336 0.05527 Eigenvalues --- 0.05616 0.05876 0.06071 0.06741 0.06947 Eigenvalues --- 0.07921 0.08434 0.08778 0.09453 0.12429 Eigenvalues --- 0.14951 0.15695 0.15814 0.15922 0.15979 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16054 0.16316 0.17410 0.18120 Eigenvalues --- 0.19038 0.19205 0.21182 0.21986 0.22160 Eigenvalues --- 0.22921 0.23131 0.23457 0.23609 0.23949 Eigenvalues --- 0.24196 0.24675 0.24920 0.24978 0.25115 Eigenvalues --- 0.25286 0.25435 0.25909 0.26422 0.26852 Eigenvalues --- 0.28625 0.29468 0.30209 0.30527 0.32392 Eigenvalues --- 0.33400 0.33571 0.34368 0.34664 0.34684 Eigenvalues --- 0.34864 0.34979 0.35148 0.35483 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35610 0.35786 Eigenvalues --- 0.35977 0.36039 0.36290 0.36458 0.38583 Eigenvalues --- 0.39456 0.40245 0.40778 0.42452 0.42812 Eigenvalues --- 0.43400 0.43638 0.46055 0.46117 0.46563 Eigenvalues --- 0.47223 0.47399 0.47769 0.47982 0.48314 Eigenvalues --- 0.48602 0.49992 0.50464 0.51482 0.52732 Eigenvalues --- 0.53290 0.53831 0.55974 0.57425 0.60543 Eigenvalues --- 0.65476 0.66899 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.14791330D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57691 0.42309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 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0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 -0.00000 0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D111 0.00160 0.00000 -0.00000 0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.586369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976127 7.927291 6.670285 2 9 0 -1.999786 10.813975 2.821638 3 9 0 2.358001 9.390882 -0.063526 4 8 0 1.085919 8.421966 4.459206 5 7 0 1.126904 11.192027 5.092786 6 7 0 2.131389 10.913728 5.954342 7 7 0 2.718874 12.602340 4.577000 8 7 0 -0.490003 7.382028 6.489533 9 7 0 3.765231 4.253709 11.995084 10 6 0 3.058242 11.782610 5.605688 11 6 0 1.499032 12.197963 4.282329 12 6 0 -0.103099 10.428074 5.111494 13 6 0 -0.055679 9.191853 4.174609 14 6 0 -1.349047 8.335750 4.370748 15 6 0 -1.361796 7.112857 3.442867 16 6 0 -1.474876 7.878246 5.800914 17 6 0 -2.192337 7.232061 8.032929 18 6 0 -0.872886 7.015636 7.765428 19 6 0 2.983639 4.723188 11.282505 20 6 0 0.122262 6.433582 8.683381 21 6 0 -0.113944 6.374966 10.060935 22 6 0 0.817860 5.813075 10.915502 23 6 0 2.013629 5.304208 10.400051 24 6 0 2.264794 5.365262 9.026980 25 6 0 1.323963 5.926323 8.180225 26 6 0 0.064279 9.651573 2.725019 27 6 0 1.173762 9.302390 1.959476 28 6 0 1.274981 9.743794 0.651905 29 6 0 0.308099 10.531838 0.054439 30 6 0 -0.803973 10.887736 0.806869 31 6 0 -0.902304 10.445322 2.112528 32 1 0 4.010743 11.832304 6.114281 33 1 0 0.857109 12.599600 3.511683 34 1 0 0.928662 7.988721 5.319978 35 1 0 -2.207868 8.968098 4.136635 36 1 0 -2.742459 7.007153 8.933772 37 1 0 -1.027036 6.786713 10.475332 38 1 0 0.628492 5.773574 11.981775 39 1 0 3.192711 4.971314 8.629068 40 1 0 1.513637 5.968865 7.114991 41 1 0 1.952175 8.688747 2.391548 42 1 0 0.426754 10.856153 -0.972140 43 1 0 -1.595484 11.502493 0.395457 44 1 0 -0.928345 11.083135 4.832850 45 1 0 -0.246557 10.104543 6.141777 46 1 0 -0.475948 6.499779 3.616262 47 1 0 -2.249440 6.504234 3.627348 48 1 0 -1.371511 7.421328 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909000 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651214 4.233782 4.797093 0.000000 5 N 5.475570 3.882941 5.598864 2.841890 0.000000 6 N 5.959707 5.185594 6.211694 3.088254 1.352301 7 N 7.659698 5.342780 5.654925 4.489538 2.188467 8 N 2.551626 5.245108 7.422210 2.772585 4.368224 9 N 9.343158 12.665884 13.182598 9.019009 10.136209 10 C 7.239507 5.854301 6.192793 4.061823 2.083728 11 C 6.630839 4.036182 5.244425 3.802644 1.344332 12 C 4.115585 2.998296 5.823540 2.421510 1.448062 13 C 4.044321 2.870777 4.881317 1.406047 2.498449 14 C 2.846420 2.994128 5.875227 2.438096 3.848375 15 C 3.699405 3.806735 5.596525 2.956015 5.055244 16 C 1.735502 4.215462 7.167333 2.941680 4.272218 17 C 1.718857 6.326511 9.535128 4.993428 5.945009 18 C 2.540487 6.335483 8.796189 4.092161 5.346439 19 C 8.188874 11.555020 12.284592 7.989975 9.143630 20 C 3.985441 7.619118 9.500133 4.767174 6.045202 21 C 4.700884 8.698771 10.849468 6.083522 7.030383 22 C 6.073393 9.922638 11.649540 6.968638 7.933010 23 C 6.759392 10.193006 11.238591 6.773086 7.976199 24 C 6.291681 9.294158 9.942414 5.621187 7.122068 25 C 4.977406 7.978152 9.001768 4.486745 6.107270 26 C 5.270897 2.370839 3.620097 2.358620 3.018028 27 C 6.426835 3.619339 2.345802 2.651700 3.659311 28 C 7.588973 4.071502 1.345110 4.034665 4.673408 29 C 7.831936 3.614321 2.348999 4.945557 5.146963 30 C 6.918247 2.344078 3.605030 4.794922 4.710623 31 C 5.604853 1.357647 4.059144 3.681562 3.682010 32 H 8.023380 6.928560 6.845246 4.787930 3.125689 33 H 6.819161 3.438963 5.032958 4.289847 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217466 35 H 2.844800 2.275912 6.218300 3.354302 4.120775 36 H 2.454511 7.238898 10.613587 6.056394 6.873013 37 H 4.424732 8.703109 11.371354 6.582735 7.281349 38 H 6.770797 10.780612 12.695093 7.988257 8.778736 39 H 7.115419 9.737810 9.787262 5.808039 7.447826 40 H 4.918453 7.365603 7.997141 3.640583 5.614294 41 H 6.570812 4.507722 2.585552 2.257605 3.774145 42 H 8.863662 4.503623 2.588884 5.988263 6.114438 43 H 7.352667 2.554187 4.505509 5.761391 5.438077 44 H 4.186757 2.294647 6.135005 3.358376 2.074482 45 H 3.531331 3.821050 6.767482 2.727196 2.041910 46 H 4.197112 4.643898 5.470885 2.616254 5.173630 47 H 3.436951 4.391511 6.571438 3.936280 5.960085 48 H 4.593341 3.476463 4.882474 3.361000 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430692 6.419216 0.000000 9 N 9.138701 11.217061 7.629187 0.000000 10 C 1.317411 1.358429 5.721568 9.899927 0.000000 11 C 2.201082 1.318472 5.658731 11.301921 2.086848 12 C 2.437045 3.602312 3.365573 10.023501 3.474633 13 C 3.303872 4.414917 2.970350 10.007220 4.296105 14 C 4.611634 5.898671 2.477255 10.047358 5.729757 15 C 5.740773 6.933438 3.180353 10.373116 6.783888 16 C 4.716231 6.434483 1.300156 8.886155 5.985928 17 C 6.047297 8.056261 2.302716 7.749959 7.359862 18 C 5.244122 7.367366 1.381575 6.857868 6.545401 19 C 8.212091 10.349635 6.489083 1.157180 9.059097 20 C 5.617468 7.852282 2.467263 5.384278 6.834051 21 C 6.519661 8.768044 3.729679 4.825832 7.691203 22 C 7.235684 9.480748 4.874558 3.504871 8.297516 23 C 7.158555 9.363120 5.087009 2.591484 8.126919 24 C 6.343845 8.507867 4.253808 3.506637 7.315541 25 C 5.520933 7.713508 2.875412 4.828102 6.628126 26 C 4.036645 4.379924 4.430534 11.347603 4.669410 27 C 4.412756 4.486477 5.193970 11.529021 4.795583 28 C 5.497092 5.065816 6.539955 12.845625 5.645951 29 C 6.187009 5.527420 7.208932 13.926437 6.320133 30 C 5.925665 5.437298 6.684403 13.786373 6.224642 31 C 4.917544 4.882549 5.358352 12.561324 5.447609 32 H 2.097936 2.150607 6.340543 9.595792 1.080922 33 H 3.229944 2.145013 6.156733 12.250680 3.146001 34 H 3.225621 5.004234 1.936116 8.158031 4.360084 35 H 5.091039 6.137949 3.317048 10.938857 6.149106 36 H 6.920457 8.950628 3.344906 7.700852 8.217619 37 H 6.888196 9.090857 4.065636 5.629528 8.084671 38 H 8.062867 10.287489 5.831198 3.485584 9.092121 39 H 6.602488 8.653111 4.894030 3.488954 7.453365 40 H 5.116678 7.203957 2.530376 5.641519 6.201889 41 H 4.204302 4.547553 4.946233 10.732410 4.596310 42 H 7.133390 6.252675 8.281700 14.929387 7.144990 43 H 6.718439 6.108081 7.438957 14.691272 6.991577 44 H 3.263191 3.959249 4.078595 10.953005 4.120610 45 H 2.518837 4.181065 2.755411 9.197169 3.744996 46 H 5.634515 6.954938 3.005702 9.655935 6.660076 47 H 6.637033 7.922935 3.472498 10.547992 7.742517 48 H 6.093249 6.951987 4.187380 11.338382 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894688 3.919094 2.561955 1.535120 0.000000 16 C 5.459870 2.976356 2.526767 1.506824 2.481731 17 C 7.235564 4.807723 4.826254 3.916739 4.666120 18 C 6.679407 4.390976 4.277584 3.673320 4.351208 19 C 10.347888 8.952936 8.929088 8.921612 9.276489 20 C 7.381926 5.363313 5.288548 4.937793 5.488791 21 C 8.360698 6.397247 6.525878 6.143971 6.774986 22 C 9.231997 7.472140 7.590708 7.341197 7.891806 23 C 9.231207 7.661813 7.625743 7.539916 7.941480 24 C 8.353676 6.824222 6.600977 6.600313 6.883934 25 C 7.386319 5.631996 5.349025 5.240462 5.573484 26 C 3.311772 2.515201 1.525465 2.537185 2.999013 27 C 3.726364 3.582284 2.535855 3.621214 3.663819 28 C 4.387839 4.717551 3.805883 4.764232 4.654449 29 C 4.697803 5.074806 4.347837 5.118540 5.095039 30 C 4.370280 4.385466 3.844169 4.417123 4.637820 31 C 3.680517 3.103679 2.557369 3.122408 3.617494 32 H 3.130247 4.461069 5.222078 6.632732 7.633729 33 H 1.080404 2.863027 3.589623 4.877042 5.918837 34 H 4.372614 2.656773 1.930887 2.491872 3.088184 35 H 4.918776 2.740790 2.164122 1.091901 2.153851 36 H 8.159085 5.768772 5.885689 4.952571 5.662812 37 H 8.603251 6.548582 6.813761 6.306279 7.047978 38 H 10.065390 8.330687 8.550120 8.270619 8.869491 39 H 8.601578 7.280928 6.943140 7.076742 7.226785 40 H 6.842942 5.149018 4.636406 4.618222 4.802221 41 H 4.011856 3.827208 2.732014 3.865217 3.817212 42 H 5.528081 6.121650 5.430623 6.168659 6.058339 43 H 5.016720 5.061876 4.689567 5.088411 5.348853 44 H 2.727283 1.089852 2.184439 2.817562 4.228835 45 H 3.299550 1.089373 2.176967 2.735079 4.180677 46 H 6.067412 4.219744 2.781302 2.168488 1.091173 47 H 6.848255 4.712323 3.512176 2.172050 1.091955 48 H 5.883351 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869731 6.254620 5.764735 10.297680 6.772068 27 C 4.878536 7.245945 6.567122 10.543416 7.385567 28 C 6.128154 8.532914 7.915705 11.880053 8.763040 29 C 6.575904 8.988715 8.556736 12.921625 9.554520 30 C 5.869210 8.216293 7.963633 12.731324 9.095979 31 C 4.530111 6.858599 6.612026 11.486159 7.766589 32 H 6.769401 7.957490 7.055240 8.849012 7.132093 33 H 5.741944 7.651880 7.229653 11.267017 8.081228 34 H 2.453671 4.203959 3.189466 7.101998 3.792257 35 H 2.120112 4.265580 4.331561 9.799718 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821015 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297527 9.789724 6.929755 42 H 7.639266 10.054101 9.632431 13.940131 10.624544 43 H 6.509122 8.770622 8.658551 13.618192 9.865809 44 H 3.392220 5.164199 5.014742 9.866641 6.127700 45 H 2.565415 3.951414 3.545402 8.112967 4.480149 46 H 2.769609 4.794703 4.199910 8.596296 5.102737 47 H 2.685563 4.465662 4.390915 9.442387 5.585108 48 H 3.436812 5.699345 5.407592 10.257392 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076671 9.033586 7.932808 6.724847 27 C 8.709859 9.618336 9.377321 8.163390 7.079415 28 C 10.089993 11.000042 10.736940 9.502271 8.441036 29 C 10.843784 11.852816 11.716169 10.537013 9.395272 30 C 10.318865 11.426591 11.451804 10.367510 9.138387 31 C 8.964736 10.095000 10.179232 9.145882 7.886354 32 H 7.897573 8.335307 8.060541 7.304436 6.809370 33 H 9.087449 10.043655 10.099995 9.205201 8.157565 34 H 5.115458 6.004631 5.847299 4.733883 3.548347 35 H 6.797513 8.066116 8.394969 7.543249 6.170644 36 H 2.929036 4.246050 5.260263 5.270396 4.274555 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272963 9.067190 8.694538 7.427801 6.444720 42 H 11.920660 12.919041 12.754176 11.554682 10.434271 43 H 11.041194 12.201026 12.310009 11.272556 10.010967 44 H 7.082583 8.235376 8.546633 7.776949 6.547559 45 H 5.411759 6.506776 6.803276 6.090325 4.907069 46 H 6.456038 7.444756 7.324423 6.170466 4.939463 47 H 6.779977 7.937456 8.092177 7.129627 5.816518 48 H 7.837400 8.941962 8.944459 7.836941 6.554069 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456301 7.219589 7.227884 33 H 3.152504 3.658034 4.063075 4.065660 3.606340 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091855 36 H 7.308855 8.321401 9.603039 10.028552 9.212123 37 H 8.334611 9.148330 10.513959 11.153633 10.504633 38 H 10.052101 10.639376 12.022751 12.845429 12.372757 39 H 8.157800 8.204744 9.491543 10.619071 10.590766 40 H 5.910570 6.148760 7.488560 8.492670 8.328206 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980727 4.912106 4.966480 4.032638 45 H 3.460641 4.489142 5.708232 6.127471 5.420825 46 H 3.319633 3.649810 4.730412 5.436801 5.220580 47 H 4.009145 4.725441 5.636449 5.960560 5.409212 48 H 2.672755 3.194921 3.929409 4.240295 3.855385 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990317 4.953308 0.000000 35 H 2.825543 7.126421 4.792959 3.492463 0.000000 36 H 7.857261 8.765691 8.580875 5.244055 5.209953 37 H 9.128936 8.357988 9.264560 5.643337 6.806752 38 H 11.025906 9.087096 10.880687 7.026842 8.932868 39 H 9.444533 7.352994 9.478049 5.018041 8.082233 40 H 7.134430 6.451114 7.575059 2.764795 5.631661 41 H 3.363251 5.289460 4.212914 3.180144 4.519881 42 H 3.383837 8.000950 4.830060 6.932880 6.050253 43 H 2.132238 8.015204 4.114574 6.555060 4.560108 44 H 2.794214 5.157316 2.689423 3.641589 2.568126 45 H 4.096460 4.594618 3.789563 2.556012 3.026357 46 H 4.243855 7.403128 6.244661 2.663179 3.059892 47 H 4.431888 8.588542 6.842333 3.894744 2.516293 48 H 3.073296 7.889844 5.746790 3.763155 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950475 2.471199 0.000000 41 H 8.226058 8.822754 10.110530 7.366471 5.468180 42 H 11.089896 12.235949 13.916796 11.595906 9.511498 43 H 9.717327 11.142961 13.115233 11.548829 9.243366 44 H 6.059884 7.092713 9.040039 8.291485 6.109600 45 H 4.859896 5.513333 7.323154 6.660722 4.598833 46 H 5.802621 6.887152 8.469295 6.397146 4.059732 47 H 5.352955 6.961964 8.866386 7.548778 5.158587 48 H 6.692620 8.111357 9.929691 8.104542 5.718472 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965377 4.506816 0.000000 45 H 4.571992 7.185129 6.065810 1.770810 0.000000 46 H 3.491029 6.391111 6.054262 4.763602 4.407399 47 H 4.894166 6.874337 5.987936 4.915777 4.826605 48 H 3.557142 5.135888 4.550709 4.420700 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724357 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791635947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2384 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2975 2773. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000138 0.000000049 -0.000000129 2 9 0.000000267 0.000000605 0.000000316 3 9 0.000000210 0.000000674 0.000000144 4 8 0.000000047 0.000000026 -0.000000017 5 7 0.000000245 -0.000000003 0.000000487 6 7 0.000000135 -0.000000231 0.000000394 7 7 0.000000518 -0.000000083 0.000000597 8 7 -0.000000161 0.000000012 -0.000000185 9 7 -0.000000479 -0.000001281 -0.000000603 10 6 0.000000160 -0.000000200 0.000000523 11 6 0.000000228 0.000000011 0.000000709 12 6 0.000000225 0.000000092 0.000000279 13 6 0.000000017 0.000000253 0.000000117 14 6 0.000000070 0.000000361 -0.000000077 15 6 -0.000000115 0.000000456 -0.000000247 16 6 0.000000092 -0.000000020 -0.000000097 17 6 -0.000000139 -0.000000219 -0.000000267 18 6 -0.000000177 -0.000000267 -0.000000240 19 6 -0.000000425 -0.000001119 -0.000000545 20 6 -0.000000242 -0.000000473 -0.000000362 21 6 -0.000000262 -0.000000741 -0.000000339 22 6 -0.000000333 -0.000000891 -0.000000429 23 6 -0.000000358 -0.000000893 -0.000000484 24 6 -0.000000329 -0.000000683 -0.000000431 25 6 -0.000000242 -0.000000455 -0.000000359 26 6 0.000000181 0.000000425 0.000000181 27 6 0.000000164 0.000000450 0.000000117 28 6 0.000000103 0.000000682 0.000000255 29 6 0.000000312 0.000000840 0.000000286 30 6 0.000000295 0.000000819 0.000000328 31 6 0.000000152 0.000000633 0.000000294 32 1 0.000000261 -0.000000404 0.000000580 33 1 0.000000366 0.000000295 0.000000615 34 1 -0.000000070 -0.000000003 -0.000000084 35 1 0.000000060 0.000000454 0.000000011 36 1 -0.000000207 -0.000000283 -0.000000299 37 1 -0.000000242 -0.000000696 -0.000000281 38 1 -0.000000359 -0.000001052 -0.000000425 39 1 -0.000000339 -0.000000699 -0.000000496 40 1 -0.000000221 -0.000000347 -0.000000365 41 1 0.000000057 0.000000347 0.000000048 42 1 0.000000305 0.000000990 0.000000369 43 1 0.000000334 0.000000950 0.000000429 44 1 0.000000221 0.000000213 0.000000357 45 1 0.000000100 -0.000000056 0.000000218 46 1 -0.000000119 0.000000358 -0.000000321 47 1 -0.000000133 0.000000491 -0.000000356 48 1 -0.000000036 0.000000614 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000053 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= -4.55D-11 DEPred=-1.59D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00260 0.00327 0.00407 0.00679 0.00794 Eigenvalues --- 0.00903 0.01026 0.01280 0.01629 0.01661 Eigenvalues --- 0.01828 0.01941 0.01991 0.02115 0.02128 Eigenvalues --- 0.02175 0.02191 0.02208 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02258 0.02263 0.02274 Eigenvalues --- 0.02284 0.02301 0.02324 0.02387 0.02498 Eigenvalues --- 0.02590 0.02664 0.02765 0.03248 0.04413 Eigenvalues --- 0.04726 0.05003 0.05062 0.05336 0.05527 Eigenvalues --- 0.05616 0.05876 0.06071 0.06741 0.06947 Eigenvalues --- 0.07921 0.08434 0.08778 0.09453 0.12429 Eigenvalues --- 0.14951 0.15695 0.15814 0.15922 0.15979 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16044 0.16054 0.16316 0.17410 0.18120 Eigenvalues --- 0.19038 0.19205 0.21182 0.21986 0.22160 Eigenvalues --- 0.22921 0.23131 0.23457 0.23609 0.23949 Eigenvalues --- 0.24196 0.24675 0.24920 0.24978 0.25115 Eigenvalues --- 0.25286 0.25435 0.25909 0.26422 0.26852 Eigenvalues --- 0.28625 0.29468 0.30209 0.30527 0.32392 Eigenvalues --- 0.33400 0.33571 0.34368 0.34664 0.34684 Eigenvalues --- 0.34864 0.34979 0.35148 0.35483 0.35530 Eigenvalues --- 0.35560 0.35575 0.35592 0.35610 0.35786 Eigenvalues --- 0.35977 0.36039 0.36290 0.36458 0.38583 Eigenvalues --- 0.39456 0.40245 0.40778 0.42452 0.42812 Eigenvalues --- 0.43400 0.43638 0.46055 0.46117 0.46563 Eigenvalues --- 0.47223 0.47399 0.47769 0.47982 0.48314 Eigenvalues --- 0.48602 0.49992 0.50464 0.51482 0.52732 Eigenvalues --- 0.53290 0.53831 0.55974 0.57425 0.60543 Eigenvalues --- 0.65476 0.66899 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.71981208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60412119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 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-0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.434310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927245 6.670269 2 9 0 -1.999781 10.813990 2.821647 3 9 0 2.357983 9.390872 -0.063538 4 8 0 1.085910 8.421954 4.459199 5 7 0 1.126919 11.192006 5.092797 6 7 0 2.131395 10.913692 5.954359 7 7 0 2.718918 12.602289 4.577014 8 7 0 -0.490006 7.382039 6.489533 9 7 0 3.765251 4.253771 11.995097 10 6 0 3.058267 11.782554 5.605705 11 6 0 1.499070 12.197932 4.282338 12 6 0 -0.103094 10.428069 5.111494 13 6 0 -0.055684 9.191851 4.174606 14 6 0 -1.349056 8.335757 4.370747 15 6 0 -1.361824 7.112871 3.442856 16 6 0 -1.474884 7.878241 5.800909 17 6 0 -2.192349 7.232021 8.032913 18 6 0 -0.872891 7.015627 7.765422 19 6 0 2.983655 4.723239 11.282515 20 6 0 0.122262 6.433589 8.683379 21 6 0 -0.113964 6.374936 10.060928 22 6 0 0.817845 5.813061 10.915499 23 6 0 2.013640 5.304244 10.400057 24 6 0 2.264824 5.365334 9.026991 25 6 0 1.323989 5.926380 8.180233 26 6 0 0.064274 9.651573 2.725016 27 6 0 1.173751 9.302384 1.959468 28 6 0 1.274968 9.743790 0.651898 29 6 0 0.308090 10.531844 0.054439 30 6 0 -0.803976 10.887749 0.806874 31 6 0 -0.902306 10.445331 2.112532 32 1 0 4.010765 11.832234 6.114302 33 1 0 0.857159 12.599580 3.511687 34 1 0 0.928656 7.988718 5.319975 35 1 0 -2.207873 8.968116 4.136645 36 1 0 -2.742475 7.007096 8.933750 37 1 0 -1.027077 6.786644 10.475319 38 1 0 0.628462 5.773532 11.981768 39 1 0 3.192761 4.971425 8.629086 40 1 0 1.513678 5.968948 7.115003 41 1 0 1.952161 8.688733 2.391536 42 1 0 0.426743 10.856162 -0.972140 43 1 0 -1.595484 11.502513 0.395468 44 1 0 -0.928329 11.083142 4.832845 45 1 0 -0.246564 10.104538 6.141775 46 1 0 -0.475977 6.499788 3.616237 47 1 0 -2.249469 6.504251 3.627342 48 1 0 -1.371548 7.421350 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651220 4.233781 4.797095 0.000000 5 N 5.475601 3.882947 5.598874 2.841887 0.000000 6 N 5.959727 5.185600 6.211716 3.088253 1.352302 7 N 7.659731 5.342794 5.654928 4.489522 2.188467 8 N 2.551626 5.245102 7.422209 2.772578 4.368200 9 N 9.343158 12.665869 13.182598 9.019001 10.136155 10 C 7.239531 5.854310 6.192807 4.061811 2.083729 11 C 6.630876 4.036195 5.244422 3.802630 1.344331 12 C 4.115619 2.998292 5.823542 2.421512 1.448061 13 C 4.044335 2.870775 4.881318 1.406047 2.498449 14 C 2.846419 2.994126 5.875227 2.438096 3.848373 15 C 3.699382 3.806727 5.596522 2.956019 5.055244 16 C 1.735503 4.215465 7.167333 2.941679 4.272218 17 C 1.718857 6.326522 9.535129 4.993432 5.945025 18 C 2.540488 6.335483 8.796189 4.092159 5.346430 19 C 8.188875 11.555006 12.284591 7.989967 9.143579 20 C 3.985441 7.619113 9.500133 4.767170 6.045176 21 C 4.700883 8.698775 10.849479 6.083531 7.030383 22 C 6.073393 9.922638 11.649549 6.968643 7.932997 23 C 6.759393 10.192995 11.238590 6.773079 7.976154 24 C 6.291683 9.294138 9.942402 5.621165 7.121996 25 C 4.977408 7.978134 9.001756 4.486721 6.107202 26 C 5.270907 2.370838 3.620097 2.358621 3.018035 27 C 6.426840 3.619339 2.345802 2.651702 3.659319 28 C 7.588977 4.071501 1.345110 4.034666 4.673418 29 C 7.831943 3.614321 2.348999 4.945559 5.146975 30 C 6.918258 2.344078 3.605030 4.794923 4.710633 31 C 5.604867 1.357647 4.059144 3.681563 3.682018 32 H 8.023399 6.928569 6.845265 4.787918 3.125689 33 H 6.819205 3.438981 5.032943 4.289833 2.133997 34 H 4.132134 4.774887 5.743799 0.976401 3.217448 35 H 2.844803 2.275912 6.218304 3.354302 4.120772 36 H 2.454511 7.238911 10.613588 6.056398 6.873035 37 H 4.424731 8.703124 11.371374 6.582755 7.281378 38 H 6.770796 10.780616 12.695108 7.988269 8.778738 39 H 7.115421 9.737782 9.787241 5.808006 7.447729 40 H 4.918457 7.365578 7.997116 3.640538 5.614200 41 H 6.570815 4.507722 2.585552 2.257608 3.774150 42 H 8.863668 4.503623 2.588884 5.988264 6.114450 43 H 7.352680 2.554187 4.505509 5.761391 5.438088 44 H 4.186807 2.294639 6.134997 3.358376 2.074482 45 H 3.531362 3.821039 6.767488 2.727203 2.041910 46 H 4.197092 4.643888 5.470872 2.616256 5.173628 47 H 3.436913 4.391507 6.571437 3.936282 5.960084 48 H 4.593319 3.476451 4.882477 3.361011 5.266117 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430658 6.419185 0.000000 9 N 9.138629 11.216974 7.629187 0.000000 10 C 1.317411 1.358429 5.721532 9.899834 0.000000 11 C 2.201082 1.318472 5.658707 11.301855 2.086848 12 C 2.437045 3.602312 3.365560 10.023474 3.474633 13 C 3.303872 4.414911 2.970343 10.007209 4.296100 14 C 4.611629 5.898666 2.477257 10.047361 5.729750 15 C 5.740773 6.933433 3.180371 10.373146 6.783882 16 C 4.716223 6.434479 1.300155 8.886155 5.985918 17 C 6.047302 8.056275 2.302716 7.749960 7.359868 18 C 5.244101 7.367349 1.381575 6.857869 6.545378 19 C 8.212022 10.349553 6.489084 1.157180 9.059010 20 C 5.617427 7.852243 2.467263 5.384278 6.834005 21 C 6.519651 8.768036 3.729682 4.825832 7.691189 22 C 7.235659 9.480722 4.874560 3.504871 8.297484 23 C 7.158492 9.363050 5.087010 2.591484 8.126841 24 C 6.343749 8.507762 4.253808 3.506637 7.315426 25 C 5.520843 7.713415 2.875410 4.828102 6.628023 26 C 4.036656 4.379927 4.430530 11.347594 4.669415 27 C 4.412771 4.486476 5.193968 11.529015 4.795590 28 C 5.497112 5.065822 6.539953 12.845621 5.645965 29 C 6.187028 5.527434 7.208930 13.926431 6.320151 30 C 5.925680 5.437314 6.684400 13.786364 6.224659 31 C 4.917554 4.882562 5.358348 12.561313 5.447620 32 H 2.097935 2.150607 6.340502 9.595682 1.080922 33 H 3.229945 2.145012 6.156716 12.250623 3.146001 34 H 3.225600 5.004205 1.936111 8.158024 4.360054 35 H 5.091031 6.137949 3.317045 10.938854 6.149100 36 H 6.920468 8.950651 3.344906 7.700853 8.217633 37 H 6.888218 9.090886 4.065640 5.629527 8.084695 38 H 8.062860 10.287483 5.831201 3.485584 9.092110 39 H 6.602363 8.652971 4.894029 3.488954 7.453214 40 H 5.116558 7.203833 2.530373 5.641518 6.201754 41 H 4.204317 4.547544 4.946232 10.732408 4.596312 42 H 7.133410 6.252691 8.281698 14.929381 7.145010 43 H 6.718453 6.108102 7.438953 14.691260 6.991595 44 H 3.263191 3.959252 4.078591 10.952983 4.120612 45 H 2.518837 4.181067 2.755395 9.197147 3.744999 46 H 5.634515 6.954924 3.005727 9.655977 6.660066 47 H 6.637028 7.922930 3.472515 10.548025 7.742510 48 H 6.093257 6.951987 4.187396 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545369 1.563387 0.000000 15 C 5.894684 3.919094 2.561956 1.535120 0.000000 16 C 5.459871 2.976361 2.526769 1.506824 2.481731 17 C 7.235584 4.807744 4.826262 3.916739 4.666111 18 C 6.679398 4.390977 4.277585 3.673322 4.351216 19 C 10.347827 8.952910 8.929078 8.921615 9.276518 20 C 7.381898 5.363303 5.288544 4.937795 5.488808 21 C 8.360698 6.397257 6.525886 6.143976 6.774996 22 C 9.231981 7.472141 7.590711 7.341201 7.891822 23 C 9.231154 7.661791 7.625734 7.539919 7.941507 24 C 8.353593 6.824180 6.600956 6.600315 6.883969 25 C 7.386244 5.631956 5.349003 5.240463 5.573516 26 C 3.311772 2.515201 1.525466 2.537184 2.999010 27 C 3.726360 3.582285 2.535856 3.621214 3.663816 28 C 4.387839 4.717551 3.805883 4.764231 4.654445 29 C 4.697810 5.074806 4.347838 5.118539 5.095033 30 C 4.370292 4.385464 3.844169 4.417122 4.637812 31 C 3.680526 3.103677 2.557369 3.122407 3.617487 32 H 3.130246 4.461069 5.222073 6.632724 7.633723 33 H 1.080404 2.863027 3.589619 4.877044 5.918834 34 H 4.372590 2.656766 1.930886 2.491875 3.088200 35 H 4.918777 2.740783 2.164121 1.091901 2.153851 36 H 8.159113 5.768798 5.885699 4.952570 5.662799 37 H 8.603283 6.548614 6.813781 6.306285 7.047980 38 H 10.065391 8.330699 8.550130 8.270624 8.869502 39 H 8.601466 7.280870 6.943110 7.076743 7.226826 40 H 6.842839 5.148957 4.636370 4.618222 4.802263 41 H 4.011845 3.827210 2.732015 3.865217 3.817213 42 H 5.528089 6.121650 5.430623 6.168658 6.058333 43 H 5.016735 5.061874 4.689567 5.088410 5.348844 44 H 2.727285 1.089853 2.184438 2.817564 4.228834 45 H 3.299552 1.089373 2.176967 2.735072 4.180675 46 H 6.067401 4.219743 2.781299 2.168487 1.091173 47 H 6.848253 4.712322 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771967 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764736 10.297672 6.772065 27 C 4.878536 7.245949 6.567123 10.543411 7.385566 28 C 6.128154 8.532916 7.915706 11.880049 8.763039 29 C 6.575905 8.988720 8.556738 12.921619 9.554519 30 C 5.869212 8.216299 7.963634 12.731315 9.095976 31 C 4.530113 6.858607 6.612027 11.486149 7.766585 32 H 6.769388 7.957491 7.055211 8.848909 7.132039 33 H 5.741951 7.651907 7.229652 11.266965 8.081207 34 H 2.453672 4.203962 3.189465 7.101990 3.792253 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742548 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631869 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147495 41 H 4.901567 7.150113 6.297528 9.789721 6.929754 42 H 7.639267 10.054105 9.632432 13.940126 10.624543 43 H 6.509124 8.770629 8.658551 13.618182 9.865805 44 H 3.392235 5.164234 5.014753 9.866622 6.127699 45 H 2.565416 3.951435 3.545404 8.112947 4.480140 46 H 2.769611 4.794698 4.199925 8.596336 5.102764 47 H 2.685558 4.465643 4.390919 9.442418 5.585124 48 H 3.436812 5.699337 5.407600 10.257423 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076676 9.033579 7.932790 6.724829 27 C 8.709868 9.618343 9.377317 8.163374 7.079398 28 C 10.090003 11.000050 10.736937 9.502256 8.441022 29 C 10.843793 11.852822 11.716165 10.536998 9.395258 30 C 10.318872 11.426594 11.451797 10.367494 9.138372 31 C 8.964742 10.095002 10.179223 9.145864 7.886337 32 H 7.897553 8.335266 8.060450 7.304304 6.809254 33 H 9.087454 10.043645 10.099951 9.205130 8.157502 34 H 5.115465 6.004635 5.847292 4.733863 3.548324 35 H 6.797512 8.066114 8.394966 7.543245 6.170641 36 H 2.929032 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694536 7.427786 6.444704 42 H 11.920669 12.919047 12.754172 11.554668 10.434257 43 H 11.041199 12.201028 12.310001 11.272539 10.010951 44 H 7.082601 8.235384 8.546618 7.776915 6.547528 45 H 5.411772 6.506779 6.803257 6.090287 4.907031 46 H 6.456058 7.444783 7.324461 6.170513 4.939507 47 H 6.779980 7.937467 8.092205 7.129669 5.816558 48 H 7.837411 8.941980 8.944487 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631290 6.456318 7.219610 7.227903 33 H 3.152501 3.658021 4.063064 4.065658 3.606348 34 H 3.200946 3.616462 4.999115 5.880346 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091857 36 H 7.308862 8.321405 9.603042 10.028557 9.212131 37 H 8.334630 9.148350 10.513978 11.153652 10.504650 38 H 10.052112 10.639390 12.022764 12.845441 12.372766 39 H 8.157773 8.204718 9.491519 10.619047 10.590741 40 H 5.910540 6.148730 7.488534 8.492646 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980720 4.912097 4.966471 4.032628 45 H 3.460641 4.489146 5.708235 6.127470 5.420821 46 H 3.319623 3.649799 4.730398 5.436786 5.220566 47 H 4.009144 4.725440 5.636447 5.960558 5.409209 48 H 2.672755 3.194925 3.929410 4.240290 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113541 4.160248 0.000000 34 H 4.435658 4.990287 4.953288 0.000000 35 H 2.825545 7.126413 4.792966 3.492464 0.000000 36 H 7.857271 8.765700 8.580909 5.244059 5.209953 37 H 9.128953 8.358008 9.264596 5.643354 6.806753 38 H 11.025914 9.087078 10.880694 7.026852 8.932867 39 H 9.444506 7.352820 9.477951 5.018012 8.082228 40 H 7.134403 6.450966 7.574971 2.764751 5.631658 41 H 3.363251 5.289465 4.212896 3.180148 4.519883 42 H 3.383837 8.000974 4.830059 6.932883 6.050257 43 H 2.132238 8.015224 4.114588 6.555060 4.560110 44 H 2.794205 5.157318 2.689426 3.641585 2.568124 45 H 4.096454 4.594620 3.789564 2.556010 3.026341 46 H 4.243843 7.403119 6.244649 2.663199 3.059891 47 H 4.431886 8.588533 6.842334 3.894756 2.516296 48 H 3.073288 7.889848 5.746788 3.763174 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.709066 2.456947 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822775 10.110545 7.366445 5.468148 42 H 11.089901 12.235967 13.916808 11.595884 9.511476 43 H 9.717337 11.142976 13.115239 11.548804 9.243343 44 H 6.059925 7.092754 9.040058 8.291436 6.109552 45 H 4.859922 5.513368 7.323168 6.660669 4.598775 46 H 5.802613 6.887163 8.469317 6.397201 4.059788 47 H 5.352931 6.961952 8.866389 7.548832 5.158643 48 H 6.692608 8.111360 9.929704 8.104585 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471063 5.965366 4.506805 0.000000 45 H 4.572000 7.185128 6.065803 1.770809 0.000000 46 H 3.491021 6.391096 6.054248 4.763601 4.407403 47 H 4.894167 6.874335 5.987932 4.915779 4.826600 48 H 3.557151 5.135883 4.550698 4.420695 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797890590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000016 -0.000015 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000199 0.000000202 -0.000000213 2 9 0.000000068 0.000000648 0.000000262 3 9 0.000000059 0.000000738 0.000000281 4 8 -0.000000108 0.000000444 -0.000000356 5 7 0.000000330 -0.000000009 0.000000317 6 7 0.000000584 -0.000000906 0.000000053 7 7 0.000000228 -0.000000674 0.000000169 8 7 0.000000084 -0.000000433 -0.000000146 9 7 -0.000000312 -0.000001378 -0.000000449 10 6 -0.000000112 0.000000526 0.000001248 11 6 0.000000497 0.000000805 0.000000597 12 6 -0.000000121 0.000000209 0.000000444 13 6 0.000000306 0.000000018 0.000000074 14 6 -0.000000196 0.000000170 -0.000000064 15 6 0.000000067 0.000000415 -0.000000276 16 6 -0.000000540 0.000000414 -0.000000278 17 6 -0.000000104 -0.000000195 -0.000000257 18 6 -0.000000230 -0.000000225 -0.000000119 19 6 -0.000000761 -0.000000964 -0.000000845 20 6 -0.000000166 -0.000000520 -0.000000366 21 6 -0.000000217 -0.000000605 -0.000000291 22 6 -0.000000164 -0.000000920 -0.000000391 23 6 -0.000000290 -0.000000929 -0.000000424 24 6 -0.000000282 -0.000000833 -0.000000279 25 6 -0.000000384 -0.000000542 -0.000000355 26 6 0.000000202 0.000000449 0.000000238 27 6 -0.000000063 0.000000563 0.000000296 28 6 0.000000448 0.000000629 -0.000000029 29 6 0.000000162 0.000000826 0.000000466 30 6 0.000000177 0.000000811 0.000000400 31 6 0.000000474 0.000000594 0.000000144 32 1 0.000000242 -0.000000450 0.000000588 33 1 0.000000377 0.000000107 0.000000746 34 1 -0.000000071 -0.000000143 0.000000055 35 1 0.000000080 0.000000285 0.000000026 36 1 -0.000000191 -0.000000271 -0.000000296 37 1 -0.000000225 -0.000000582 -0.000000325 38 1 -0.000000315 -0.000000978 -0.000000473 39 1 -0.000000429 -0.000000756 -0.000000495 40 1 -0.000000279 -0.000000377 -0.000000416 41 1 0.000000142 0.000000287 0.000000097 42 1 0.000000327 0.000000986 0.000000337 43 1 0.000000372 0.000000917 0.000000398 44 1 0.000000281 0.000000159 0.000000440 45 1 0.000000203 -0.000000009 0.000000291 46 1 -0.000000164 0.000000343 -0.000000319 47 1 -0.000000144 0.000000507 -0.000000371 48 1 -0.000000042 0.000000649 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001378 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000144 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 101 121 DE= -1.86D-11 DEPred=-2.43D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00120 0.00283 0.00385 0.00659 0.00791 Eigenvalues --- 0.00915 0.01011 0.01319 0.01594 0.01659 Eigenvalues --- 0.01827 0.01940 0.02013 0.02120 0.02130 Eigenvalues --- 0.02176 0.02192 0.02209 0.02227 0.02235 Eigenvalues --- 0.02238 0.02245 0.02259 0.02264 0.02276 Eigenvalues --- 0.02287 0.02302 0.02335 0.02375 0.02503 Eigenvalues --- 0.02535 0.02666 0.02769 0.03245 0.04408 Eigenvalues --- 0.04774 0.04965 0.05105 0.05411 0.05518 Eigenvalues --- 0.05615 0.05947 0.06073 0.06733 0.06922 Eigenvalues --- 0.07513 0.08425 0.08800 0.09457 0.12462 Eigenvalues --- 0.14927 0.15635 0.15775 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16036 0.16054 0.16323 0.17402 0.18161 Eigenvalues --- 0.19087 0.19339 0.20987 0.22007 0.22170 Eigenvalues --- 0.22792 0.23111 0.23470 0.23594 0.23846 Eigenvalues --- 0.24152 0.24603 0.24903 0.24981 0.25019 Eigenvalues --- 0.25116 0.25588 0.25977 0.26382 0.26827 Eigenvalues --- 0.28585 0.29469 0.30111 0.30475 0.32108 Eigenvalues --- 0.33391 0.33411 0.34309 0.34613 0.34682 Eigenvalues --- 0.34779 0.34966 0.35053 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35602 0.35619 0.35820 Eigenvalues --- 0.35994 0.36029 0.36302 0.36346 0.38868 Eigenvalues --- 0.39382 0.40208 0.41263 0.42532 0.42975 Eigenvalues --- 0.43397 0.43672 0.46094 0.46177 0.46398 Eigenvalues --- 0.47201 0.47405 0.47642 0.47962 0.48341 Eigenvalues --- 0.48560 0.49651 0.50718 0.51421 0.52490 Eigenvalues --- 0.52945 0.53833 0.55777 0.58192 0.61378 Eigenvalues --- 0.65357 0.66914 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.32430971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31701 0.68299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93257 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.350061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976132 7.927279 6.670281 2 9 0 -1.999784 10.813980 2.821641 3 9 0 2.357997 9.390879 -0.063528 4 8 0 1.085916 8.421962 4.459204 5 7 0 1.126909 11.192022 5.092788 6 7 0 2.131392 10.913720 5.954344 7 7 0 2.718885 12.602328 4.576999 8 7 0 -0.490004 7.382031 6.489534 9 7 0 3.765237 4.253726 11.995087 10 6 0 3.058249 11.782598 5.605689 11 6 0 1.499040 12.197956 4.282329 12 6 0 -0.103097 10.428072 5.111495 13 6 0 -0.055680 9.191852 4.174609 14 6 0 -1.349049 8.335752 4.370748 15 6 0 -1.361804 7.112861 3.442865 16 6 0 -1.474879 7.878245 5.800913 17 6 0 -2.192341 7.232049 8.032925 18 6 0 -0.872888 7.015633 7.765427 19 6 0 2.983643 4.723201 11.282508 20 6 0 0.122262 6.433583 8.683380 21 6 0 -0.113950 6.374956 10.060933 22 6 0 0.817855 5.813070 10.915501 23 6 0 2.013632 5.304217 10.400052 24 6 0 2.264802 5.365282 9.026983 25 6 0 1.323970 5.926339 8.180228 26 6 0 0.064278 9.651573 2.725019 27 6 0 1.173760 9.302388 1.959475 28 6 0 1.274978 9.743792 0.651904 29 6 0 0.308098 10.531840 0.054440 30 6 0 -0.803972 10.887740 0.806871 31 6 0 -0.902304 10.445325 2.112530 32 1 0 4.010749 11.832290 6.114281 33 1 0 0.857119 12.599594 3.511682 34 1 0 0.928660 7.988719 5.319977 35 1 0 -2.207869 8.968104 4.136638 36 1 0 -2.742464 7.007137 8.933766 37 1 0 -1.027049 6.786692 10.475329 38 1 0 0.628483 5.773560 11.981773 39 1 0 3.192724 4.971345 8.629073 40 1 0 1.513648 5.968888 7.114995 41 1 0 1.952171 8.688742 2.391546 42 1 0 0.426752 10.856156 -0.972139 43 1 0 -1.595482 11.502499 0.395461 44 1 0 -0.928341 11.083136 4.832850 45 1 0 -0.246556 10.104542 6.141777 46 1 0 -0.475956 6.499781 3.616256 47 1 0 -2.249448 6.504239 3.627347 48 1 0 -1.371521 7.421335 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475580 3.882941 5.598865 2.841890 0.000000 6 N 5.959715 5.185595 6.211697 3.088255 1.352301 7 N 7.659708 5.342780 5.654922 4.489535 2.188467 8 N 2.551626 5.245107 7.422210 2.772583 4.368219 9 N 9.343158 12.665880 13.182597 9.019007 10.136196 10 C 7.239516 5.854301 6.192794 4.061822 2.083728 11 C 6.630849 4.036182 5.244422 3.802642 1.344332 12 C 4.115594 2.998296 5.823540 2.421511 1.448062 13 C 4.044325 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848375 15 C 3.699398 3.806733 5.596524 2.956015 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326515 9.535128 4.993430 5.945015 18 C 2.540487 6.335483 8.796189 4.092161 5.346439 19 C 8.188874 11.555016 12.284591 7.989973 9.143617 20 C 3.985441 7.619117 9.500133 4.767173 6.045197 21 C 4.700884 8.698773 10.849471 6.083525 7.030386 22 C 6.073393 9.922639 11.649542 6.968640 7.933009 23 C 6.759392 10.193003 11.238590 6.773084 7.976189 24 C 6.291681 9.294152 9.942410 5.621180 7.122050 25 C 4.977406 7.978147 9.001764 4.486738 6.107253 26 C 5.270900 2.370839 3.620097 2.358620 3.018028 27 C 6.426836 3.619339 2.345802 2.651700 3.659312 28 C 7.588974 4.071502 1.345110 4.034665 4.673408 29 C 7.831938 3.614321 2.348999 4.945557 5.146964 30 C 6.918251 2.344078 3.605030 4.794922 4.710623 31 C 5.604857 1.357647 4.059144 3.681562 3.682010 32 H 8.023388 6.928560 6.845247 4.787929 3.125689 33 H 6.819171 3.438964 5.032953 4.289844 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217463 35 H 2.844801 2.275912 6.218301 3.354302 4.120774 36 H 2.454511 7.238902 10.613587 6.056395 6.873021 37 H 4.424731 8.703114 11.371360 6.582741 7.281361 38 H 6.770797 10.780613 12.695097 7.988261 8.778740 39 H 7.115420 9.737802 9.787255 5.808029 7.447800 40 H 4.918454 7.365596 7.997133 3.640570 5.614269 41 H 6.570812 4.507722 2.585551 2.257606 3.774146 42 H 8.863664 4.503623 2.588884 5.988263 6.114439 43 H 7.352671 2.554187 4.505509 5.761391 5.438078 44 H 4.186769 2.294646 6.135004 3.358376 2.074481 45 H 3.531342 3.821049 6.767483 2.727198 2.041910 46 H 4.197106 4.643896 5.470882 2.616254 5.173630 47 H 3.436941 4.391510 6.571438 3.936280 5.960085 48 H 4.593335 3.476460 4.882474 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419210 0.000000 9 N 9.138684 11.217043 7.629186 0.000000 10 C 1.317411 1.358429 5.721562 9.899907 0.000000 11 C 2.201082 1.318472 5.658726 11.301906 2.086848 12 C 2.437045 3.602312 3.365570 10.023493 3.474633 13 C 3.303872 4.414915 2.970348 10.007216 4.296104 14 C 4.611634 5.898669 2.477255 10.047358 5.729756 15 C 5.740773 6.933436 3.180358 10.373124 6.783887 16 C 4.716232 6.434483 1.300156 8.886154 5.985928 17 C 6.047302 8.056268 2.302716 7.749959 7.359868 18 C 5.244121 7.367365 1.381575 6.857868 6.545400 19 C 8.212076 10.349617 6.489083 1.157180 9.059079 20 C 5.617461 7.852276 2.467263 5.384278 6.834045 21 C 6.519664 8.768047 3.729680 4.825832 7.691206 22 C 7.235682 9.480746 4.874559 3.504871 8.297514 23 C 7.158542 9.363106 5.087009 2.591484 8.126904 24 C 6.343822 8.507843 4.253808 3.506637 7.315515 25 C 5.520911 7.713487 2.875411 4.828102 6.628103 26 C 4.036646 4.379922 4.430533 11.347600 4.669410 27 C 4.412758 4.486474 5.193969 11.529018 4.795583 28 C 5.497094 5.065813 6.539954 12.845623 5.645952 29 C 6.187011 5.527418 7.208931 13.926434 6.320134 30 C 5.925666 5.437297 6.684402 13.786370 6.224643 31 C 4.917545 4.882548 5.358351 12.561321 5.447609 32 H 2.097935 2.150607 6.340537 9.595769 1.080922 33 H 3.229944 2.145012 6.156729 12.250667 3.146001 34 H 3.225619 5.004229 1.936115 8.158029 4.360080 35 H 5.091038 6.137948 3.317047 10.938856 6.149105 36 H 6.920464 8.950637 3.344906 7.700853 8.217627 37 H 6.888208 9.090871 4.065637 5.629528 8.084685 38 H 8.062870 10.287493 5.831199 3.485584 9.092125 39 H 6.602456 8.653076 4.894029 3.488954 7.453328 40 H 5.116647 7.203925 2.530375 5.641519 6.201856 41 H 4.204305 4.547550 4.946233 10.732409 4.596310 42 H 7.133392 6.252673 8.281700 14.929385 7.144990 43 H 6.718440 6.108081 7.438956 14.691268 6.991577 44 H 3.263191 3.959250 4.078593 10.952997 4.120610 45 H 2.518837 4.181065 2.755407 9.197161 3.744997 46 H 5.634516 6.954934 3.005708 9.655946 6.660075 47 H 6.637033 7.922932 3.472503 10.548001 7.742516 48 H 6.093251 6.951985 4.187384 11.338390 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894686 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976357 2.526767 1.506824 2.481731 17 C 7.235571 4.807729 4.826256 3.916739 4.666117 18 C 6.679407 4.390976 4.277585 3.673321 4.351210 19 C 10.347874 8.952928 8.929085 8.921612 9.276496 20 C 7.381921 5.363310 5.288547 4.937793 5.488795 21 C 8.360702 6.397250 6.525881 6.143973 6.774989 22 C 9.231996 7.472141 7.590709 7.341198 7.891810 23 C 9.231196 7.661806 7.625740 7.539916 7.941487 24 C 8.353656 6.824210 6.600971 6.600313 6.883943 25 C 7.386301 5.631984 5.349018 5.240462 5.573493 26 C 3.311770 2.515201 1.525465 2.537184 2.999012 27 C 3.726362 3.582284 2.535855 3.621214 3.663818 28 C 4.387837 4.717551 3.805883 4.764231 4.654448 29 C 4.697801 5.074806 4.347837 5.118540 5.095038 30 C 4.370279 4.385466 3.844169 4.417123 4.637818 31 C 3.680516 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222077 6.632731 7.633728 33 H 1.080404 2.863027 3.589621 4.877041 5.918835 34 H 4.372610 2.656771 1.930887 2.491872 3.088187 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159094 5.768779 5.885691 4.952571 5.662808 37 H 8.603263 6.548592 6.813767 6.306281 7.047978 38 H 10.065394 8.330691 8.550123 8.270620 8.869493 39 H 8.601549 7.280911 6.943131 7.076742 7.226796 40 H 6.842915 5.149000 4.636395 4.618222 4.802233 41 H 4.011853 3.827208 2.732014 3.865217 3.817212 42 H 5.528079 6.121650 5.430623 6.168659 6.058338 43 H 5.016720 5.061876 4.689567 5.088411 5.348851 44 H 2.727283 1.089853 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067409 4.219743 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764735 10.297677 6.772067 27 C 4.878536 7.245946 6.567122 10.543414 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575904 8.988717 8.556737 12.921622 9.554520 30 C 5.869211 8.216295 7.963634 12.731321 9.095979 31 C 4.530112 6.858602 6.612027 11.486156 7.766588 32 H 6.769401 7.957495 7.055238 8.848992 7.132085 33 H 5.741945 7.651887 7.229654 11.267005 8.081223 34 H 2.453671 4.203960 3.189466 7.101995 3.792256 35 H 2.120113 4.265580 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782029 4.021508 2.685943 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789722 6.929755 42 H 7.639266 10.054103 9.632431 13.940129 10.624543 43 H 6.509123 8.770624 8.658551 13.618189 9.865808 44 H 3.392223 5.164208 5.014744 9.866634 6.127699 45 H 2.565417 3.951421 3.545403 8.112960 4.480146 46 H 2.769609 4.794701 4.199913 8.596306 5.102744 47 H 2.685561 4.465657 4.390916 9.442396 5.585112 48 H 3.436812 5.699342 5.407594 10.257400 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036394 9.076673 9.033583 7.932802 6.724842 27 C 8.709862 9.618338 9.377319 8.163385 7.079410 28 C 10.089996 11.000044 10.736938 9.502266 8.441032 29 C 10.843787 11.852818 11.716167 10.537008 9.395268 30 C 10.318867 11.426592 11.451801 10.367505 9.138382 31 C 8.964738 10.095001 10.179229 9.145877 7.886349 32 H 7.897576 8.335304 8.060524 7.304407 6.809345 33 H 9.087452 10.043654 10.099985 9.205183 8.157549 34 H 5.115460 6.004633 5.847297 4.733877 3.548340 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929035 4.246050 5.260264 5.270398 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272966 9.067193 8.694537 7.427796 6.444715 42 H 11.920663 12.919043 12.754174 11.554677 10.434267 43 H 11.041196 12.201027 12.310007 11.272551 10.010962 44 H 7.082587 8.235377 8.546628 7.776938 6.547549 45 H 5.411763 6.506776 6.803269 6.090313 4.907057 46 H 6.456043 7.444763 7.324432 6.170479 4.939474 47 H 6.779978 7.937459 8.092184 7.129639 5.816529 48 H 7.837403 8.941966 8.944466 7.836950 6.554077 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456301 7.219589 7.227885 33 H 3.152501 3.658029 4.063071 4.065656 3.606338 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987514 5.043778 4.091855 36 H 7.308857 8.321402 9.603040 10.028553 9.212125 37 H 8.334617 9.148336 10.513965 11.153639 10.504639 38 H 10.052104 10.639380 12.022755 12.845432 12.372760 39 H 8.157792 8.204736 9.491535 10.619063 10.590758 40 H 5.910561 6.148751 7.488552 8.492662 8.328199 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912104 4.966479 4.032636 45 H 3.460641 4.489143 5.708232 6.127471 5.420824 46 H 3.319631 3.649807 4.730409 5.436798 5.220577 47 H 4.009144 4.725441 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486585 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990314 4.953304 0.000000 35 H 2.825544 7.126419 4.792958 3.492463 0.000000 36 H 7.857263 8.765699 8.580884 5.244056 5.209954 37 H 9.128941 8.358002 9.264572 5.643343 6.806753 38 H 11.025908 9.087100 10.880692 7.026845 8.932868 39 H 9.444525 7.352952 9.478023 5.018032 8.082231 40 H 7.134422 6.451079 7.575035 2.764781 5.631660 41 H 3.363251 5.289461 4.212910 3.180144 4.519881 42 H 3.383837 8.000951 4.830056 6.932880 6.050254 43 H 2.132238 8.015204 4.114573 6.555060 4.560108 44 H 2.794213 5.157316 2.689423 3.641588 2.568125 45 H 4.096459 4.594619 3.789563 2.556011 3.026355 46 H 4.243852 7.403128 6.244657 2.663183 3.059891 47 H 4.431887 8.588541 6.842331 3.894746 2.516294 48 H 3.073294 7.889845 5.746787 3.763158 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822760 10.110534 7.366462 5.468170 42 H 11.089898 12.235955 13.916799 11.595899 9.511491 43 H 9.717330 11.142966 13.115235 11.548821 9.243359 44 H 6.059894 7.092724 9.040043 8.291470 6.109585 45 H 4.859904 5.513344 7.323158 6.660705 4.598815 46 H 5.802618 6.887154 8.469300 6.397161 4.059747 47 H 5.352949 6.961961 8.866387 7.548793 5.158603 48 H 6.692617 8.111358 9.929694 8.104553 5.718483 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491027 6.391108 6.054259 4.763601 4.407400 47 H 4.894166 6.874336 5.987935 4.915777 4.826605 48 H 3.557144 5.135887 4.550706 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724358 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793617854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000013 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2957 2780. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000052 -0.000000149 2 9 0.000000245 0.000000605 0.000000308 3 9 0.000000161 0.000000683 0.000000178 4 8 0.000000016 0.000000097 0.000000010 5 7 0.000000192 -0.000000144 0.000000568 6 7 0.000000038 -0.000000099 0.000000296 7 7 0.000000486 -0.000000011 0.000000811 8 7 -0.000000097 -0.000000014 -0.000000201 9 7 -0.000000419 -0.000001309 -0.000000544 10 6 0.000000373 -0.000000249 0.000000468 11 6 0.000000264 -0.000000032 0.000000573 12 6 0.000000257 0.000000240 0.000000305 13 6 0.000000069 0.000000167 0.000000141 14 6 -0.000000027 0.000000356 -0.000000100 15 6 -0.000000107 0.000000416 -0.000000265 16 6 0.000000019 0.000000060 -0.000000056 17 6 -0.000000175 -0.000000211 -0.000000253 18 6 -0.000000172 -0.000000238 -0.000000346 19 6 -0.000000578 -0.000001034 -0.000000691 20 6 -0.000000253 -0.000000474 -0.000000320 21 6 -0.000000284 -0.000000709 -0.000000262 22 6 -0.000000302 -0.000000926 -0.000000416 23 6 -0.000000271 -0.000000940 -0.000000417 24 6 -0.000000291 -0.000000696 -0.000000369 25 6 -0.000000193 -0.000000500 -0.000000424 26 6 0.000000168 0.000000433 0.000000138 27 6 0.000000118 0.000000473 0.000000130 28 6 0.000000219 0.000000671 0.000000188 29 6 0.000000259 0.000000820 0.000000321 30 6 0.000000279 0.000000835 0.000000334 31 6 0.000000180 0.000000635 0.000000276 32 1 0.000000256 -0.000000413 0.000000578 33 1 0.000000338 0.000000290 0.000000596 34 1 -0.000000037 -0.000000011 -0.000000073 35 1 0.000000068 0.000000403 0.000000034 36 1 -0.000000198 -0.000000297 -0.000000302 37 1 -0.000000247 -0.000000706 -0.000000308 38 1 -0.000000371 -0.000001057 -0.000000436 39 1 -0.000000347 -0.000000680 -0.000000502 40 1 -0.000000233 -0.000000329 -0.000000362 41 1 0.000000065 0.000000333 0.000000060 42 1 0.000000318 0.000000991 0.000000359 43 1 0.000000342 0.000000952 0.000000434 44 1 0.000000210 0.000000173 0.000000387 45 1 0.000000095 -0.000000073 0.000000199 46 1 -0.000000119 0.000000345 -0.000000328 47 1 -0.000000121 0.000000504 -0.000000364 48 1 -0.000000036 0.000000616 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001309 RMS 0.000000415 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 0.000000065 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= 1.96D-11 DEPred=-6.35D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00283 0.00385 0.00659 0.00791 Eigenvalues --- 0.00915 0.01011 0.01319 0.01594 0.01659 Eigenvalues --- 0.01827 0.01940 0.02013 0.02120 0.02130 Eigenvalues --- 0.02176 0.02192 0.02209 0.02227 0.02235 Eigenvalues --- 0.02238 0.02245 0.02259 0.02264 0.02276 Eigenvalues --- 0.02287 0.02302 0.02335 0.02375 0.02503 Eigenvalues --- 0.02535 0.02666 0.02769 0.03245 0.04408 Eigenvalues --- 0.04774 0.04965 0.05105 0.05411 0.05518 Eigenvalues --- 0.05615 0.05947 0.06073 0.06733 0.06922 Eigenvalues --- 0.07513 0.08425 0.08800 0.09457 0.12462 Eigenvalues --- 0.14927 0.15635 0.15775 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16036 0.16054 0.16323 0.17402 0.18161 Eigenvalues --- 0.19087 0.19339 0.20987 0.22007 0.22170 Eigenvalues --- 0.22792 0.23111 0.23470 0.23594 0.23846 Eigenvalues --- 0.24152 0.24603 0.24903 0.24981 0.25019 Eigenvalues --- 0.25116 0.25588 0.25977 0.26382 0.26827 Eigenvalues --- 0.28585 0.29469 0.30111 0.30475 0.32108 Eigenvalues --- 0.33391 0.33411 0.34309 0.34613 0.34682 Eigenvalues --- 0.34779 0.34966 0.35053 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35602 0.35619 0.35820 Eigenvalues --- 0.35994 0.36029 0.36302 0.36346 0.38868 Eigenvalues --- 0.39382 0.40208 0.41263 0.42532 0.42975 Eigenvalues --- 0.43397 0.43672 0.46094 0.46177 0.46398 Eigenvalues --- 0.47201 0.47405 0.47642 0.47962 0.48341 Eigenvalues --- 0.48560 0.49651 0.50718 0.51421 0.52490 Eigenvalues --- 0.52945 0.53833 0.55777 0.58192 0.61378 Eigenvalues --- 0.65357 0.66914 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.87190761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63445 0.36555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 -0.00000 0.00000 0.00000 2.93257 R19 2.05952 -0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 -0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 -0.00000 0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 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 0.000007 0.000004 NO Predicted change in Energy=-9.222936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927271 6.670279 2 9 0 -1.999783 10.813983 2.821643 3 9 0 2.357994 9.390876 -0.063530 4 8 0 1.085915 8.421959 4.459203 5 7 0 1.126912 11.192018 5.092789 6 7 0 2.131395 10.913714 5.954345 7 7 0 2.718892 12.602320 4.577000 8 7 0 -0.490005 7.382033 6.489534 9 7 0 3.765240 4.253737 11.995090 10 6 0 3.058254 11.782589 5.605690 11 6 0 1.499047 12.197950 4.282329 12 6 0 -0.103095 10.428072 5.111495 13 6 0 -0.055681 9.191852 4.174609 14 6 0 -1.349051 8.335753 4.370748 15 6 0 -1.361809 7.112863 3.442864 16 6 0 -1.474880 7.878244 5.800913 17 6 0 -2.192343 7.232042 8.032923 18 6 0 -0.872889 7.015631 7.765426 19 6 0 2.983646 4.723210 11.282510 20 6 0 0.122261 6.433584 8.683380 21 6 0 -0.113955 6.374948 10.060932 22 6 0 0.817851 5.813065 10.915500 23 6 0 2.013633 5.304223 10.400054 24 6 0 2.264808 5.365296 9.026986 25 6 0 1.323975 5.926350 8.180230 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173758 9.302387 1.959474 28 6 0 1.274976 9.743792 0.651903 29 6 0 0.308096 10.531841 0.054440 30 6 0 -0.803973 10.887743 0.806872 31 6 0 -0.902304 10.445327 2.112531 32 1 0 4.010755 11.832279 6.114282 33 1 0 0.857127 12.599590 3.511682 34 1 0 0.928659 7.988718 5.319976 35 1 0 -2.207870 8.968107 4.136640 36 1 0 -2.742467 7.007126 8.933762 37 1 0 -1.027058 6.786676 10.475326 38 1 0 0.628476 5.773549 11.981771 39 1 0 3.192735 4.971368 8.629077 40 1 0 1.513657 5.968906 7.114998 41 1 0 1.952168 8.688740 2.391543 42 1 0 0.426751 10.856158 -0.972139 43 1 0 -1.595482 11.502503 0.395463 44 1 0 -0.928338 11.083137 4.832851 45 1 0 -0.246555 10.104541 6.141777 46 1 0 -0.475962 6.499782 3.616253 47 1 0 -2.249454 6.504243 3.627346 48 1 0 -1.371527 7.421339 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233782 4.797093 0.000000 5 N 5.475587 3.882941 5.598866 2.841890 0.000000 6 N 5.959720 5.185595 6.211698 3.088255 1.352301 7 N 7.659715 5.342782 5.654921 4.489533 2.188467 8 N 2.551626 5.245106 7.422210 2.772582 4.368216 9 N 9.343158 12.665877 13.182597 9.019005 10.136187 10 C 7.239522 5.854302 6.192795 4.061821 2.083728 11 C 6.630857 4.036184 5.244421 3.802640 1.344331 12 C 4.115601 2.998295 5.823540 2.421511 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699394 3.806732 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272220 17 C 1.718857 6.326517 9.535129 4.993431 5.945020 18 C 2.540487 6.335484 8.796189 4.092161 5.346439 19 C 8.188874 11.555014 12.284591 7.989972 9.143609 20 C 3.985441 7.619116 9.500133 4.767173 6.045194 21 C 4.700884 8.698775 10.849474 6.083528 7.030389 22 C 6.073393 9.922639 11.649544 6.968641 7.933009 23 C 6.759392 10.193001 11.238590 6.773083 7.976182 24 C 6.291682 9.294149 9.942407 5.621176 7.122037 25 C 4.977407 7.978143 9.001761 4.486733 6.107241 26 C 5.270902 2.370839 3.620097 2.358620 3.018029 27 C 6.426837 3.619339 2.345802 2.651701 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673409 29 C 7.831940 3.614321 2.348999 4.945557 5.146965 30 C 6.918253 2.344078 3.605030 4.794922 4.710624 31 C 5.604859 1.357647 4.059144 3.681562 3.682011 32 H 8.023394 6.928561 6.845248 4.787928 3.125689 33 H 6.819179 3.438965 5.032950 4.289841 2.133996 34 H 4.132131 4.774889 5.743796 0.976401 3.217460 35 H 2.844801 2.275912 6.218302 3.354302 4.120773 36 H 2.454511 7.238905 10.613587 6.056397 6.873027 37 H 4.424731 8.703118 11.371364 6.582746 7.281370 38 H 6.770797 10.780615 12.695100 7.988264 8.778743 39 H 7.115420 9.737796 9.787250 5.808022 7.447782 40 H 4.918455 7.365590 7.997127 3.640560 5.614250 41 H 6.570813 4.507722 2.585551 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114439 43 H 7.352674 2.554187 4.505509 5.761391 5.438079 44 H 4.186778 2.294645 6.135003 3.358376 2.074482 45 H 3.531349 3.821048 6.767483 2.727199 2.041910 46 H 4.197102 4.643895 5.470880 2.616255 5.173629 47 H 3.436934 4.391509 6.571438 3.936281 5.960085 48 H 4.593331 3.476458 4.882475 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430681 6.419206 0.000000 9 N 9.138673 11.217029 7.629186 0.000000 10 C 1.317411 1.358429 5.721557 9.899893 0.000000 11 C 2.201082 1.318472 5.658722 11.301895 2.086848 12 C 2.437045 3.602312 3.365567 10.023487 3.474633 13 C 3.303872 4.414914 2.970347 10.007214 4.296103 14 C 4.611633 5.898668 2.477256 10.047358 5.729755 15 C 5.740774 6.933435 3.180361 10.373129 6.783887 16 C 4.716231 6.434483 1.300155 8.886154 5.985927 17 C 6.047306 8.056272 2.302716 7.749959 7.359872 18 C 5.244119 7.367363 1.381575 6.857868 6.545398 19 C 8.212065 10.349605 6.489083 1.157180 9.059066 20 C 5.617456 7.852271 2.467263 5.384278 6.834039 21 C 6.519666 8.768050 3.729680 4.825832 7.691208 22 C 7.235681 9.480745 4.874559 3.504871 8.297512 23 C 7.158532 9.363096 5.087009 2.591483 8.126893 24 C 6.343805 8.507825 4.253808 3.506637 7.315495 25 C 5.520895 7.713471 2.875410 4.828102 6.628085 26 C 4.036647 4.379922 4.430533 11.347598 4.669410 27 C 4.412759 4.486473 5.193969 11.529017 4.795584 28 C 5.497096 5.065813 6.539954 12.845622 5.645953 29 C 6.187012 5.527419 7.208931 13.926433 6.320135 30 C 5.925667 5.437298 6.684402 13.786368 6.224644 31 C 4.917546 4.882549 5.358351 12.561319 5.447610 32 H 2.097935 2.150607 6.340531 9.595753 1.080922 33 H 3.229944 2.145012 6.156726 12.250657 3.146001 34 H 3.225616 5.004225 1.936114 8.158028 4.360076 35 H 5.091037 6.137948 3.317047 10.938855 6.149104 36 H 6.920469 8.950643 3.344906 7.700853 8.217632 37 H 6.888218 9.090881 4.065638 5.629527 8.084694 38 H 8.062873 10.287497 5.831199 3.485584 9.092128 39 H 6.602432 8.653050 4.894029 3.488954 7.453301 40 H 5.116624 7.203902 2.530374 5.641518 6.201831 41 H 4.204306 4.547548 4.946233 10.732408 4.596310 42 H 7.133393 6.252674 8.281699 14.929383 7.144992 43 H 6.718441 6.108082 7.438956 14.691266 6.991579 44 H 3.263191 3.959250 4.078592 10.952993 4.120610 45 H 2.518837 4.181065 2.755404 9.197156 3.744997 46 H 5.634516 6.954933 3.005713 9.655953 6.660074 47 H 6.637032 7.922932 3.472506 10.548007 7.742516 48 H 6.093252 6.951984 4.187387 11.338396 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235576 4.807733 4.826258 3.916739 4.666115 18 C 6.679407 4.390977 4.277585 3.673321 4.351211 19 C 10.347864 8.952923 8.929083 8.921613 9.276501 20 C 7.381918 5.363309 5.288547 4.937793 5.488798 21 C 8.360704 6.397253 6.525883 6.143974 6.774990 22 C 9.231996 7.472142 7.590710 7.341199 7.891812 23 C 9.231188 7.661802 7.625738 7.539917 7.941492 24 C 8.353641 6.824201 6.600967 6.600313 6.883950 25 C 7.386288 5.631976 5.349014 5.240462 5.573499 26 C 3.311769 2.515201 1.525465 2.537184 2.999012 27 C 3.726360 3.582284 2.535855 3.621214 3.663818 28 C 4.387835 4.717551 3.805883 4.764231 4.654448 29 C 4.697800 5.074805 4.347838 5.118540 5.095037 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680516 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222077 6.632731 7.633728 33 H 1.080404 2.863027 3.589620 4.877040 5.918833 34 H 4.372607 2.656770 1.930887 2.491873 3.088190 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159101 5.768785 5.885694 4.952570 5.662805 37 H 8.603273 6.548599 6.813772 6.306282 7.047978 38 H 10.065398 8.330694 8.550126 8.270621 8.869495 39 H 8.601528 7.280899 6.943124 7.076741 7.226803 40 H 6.842895 5.148987 4.636387 4.618221 4.802240 41 H 4.011851 3.827208 2.732014 3.865217 3.817212 42 H 5.528079 6.121650 5.430623 6.168659 6.058337 43 H 5.016721 5.061876 4.689567 5.088411 5.348850 44 H 2.727284 1.089853 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067408 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452833 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764735 10.297676 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575905 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216296 7.963634 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486154 7.766588 32 H 6.769400 7.957498 7.055235 8.848976 7.132079 33 H 5.741946 7.651893 7.229654 11.266997 8.081221 34 H 2.453671 4.203961 3.189466 7.101994 3.792256 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821018 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870699 4.631868 2.673201 3.401298 40 H 3.782029 4.021509 2.685943 4.591381 2.147494 41 H 4.901567 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054103 9.632432 13.940128 10.624543 43 H 6.509123 8.770626 8.658552 13.618187 9.865808 44 H 3.392225 5.164214 5.014746 9.866630 6.127698 45 H 2.565417 3.951426 3.545404 8.112955 4.480145 46 H 2.769609 4.794699 4.199915 8.596313 5.102748 47 H 2.685561 4.465653 4.390917 9.442401 5.585115 48 H 3.436812 5.699341 5.407595 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076674 9.033582 7.932799 6.724838 27 C 8.709864 9.618339 9.377318 8.163382 7.079406 28 C 10.089998 11.000046 10.736938 9.502263 8.441029 29 C 10.843789 11.852819 11.716167 10.537005 9.395265 30 C 10.318869 11.426593 11.451800 10.367502 9.138379 31 C 8.964740 10.095002 10.179228 9.145873 7.886345 32 H 7.897577 8.335302 8.060511 7.304385 6.809326 33 H 9.087456 10.043655 10.099978 9.205170 8.157538 34 H 5.115463 6.004634 5.847296 4.733873 3.548335 35 H 6.797513 8.066116 8.394968 7.543247 6.170642 36 H 2.929034 4.246050 5.260265 5.270399 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272969 9.067195 8.694537 7.427793 6.444712 42 H 11.920665 12.919044 12.754173 11.554675 10.434264 43 H 11.041197 12.201028 12.310005 11.272548 10.010959 44 H 7.082591 8.235379 8.546625 7.776931 6.547542 45 H 5.411766 6.506778 6.803265 6.090305 4.907049 46 H 6.456046 7.444767 7.324439 6.170487 4.939482 47 H 6.779978 7.937461 8.092190 7.129647 5.816537 48 H 7.837404 8.941969 8.944470 7.836956 6.554083 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456303 7.219591 7.227887 33 H 3.152500 3.658026 4.063068 4.065654 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321403 9.603040 10.028554 9.212127 37 H 8.334622 9.148341 10.513969 11.153643 10.504643 38 H 10.052107 10.639383 12.022758 12.845435 12.372763 39 H 8.157786 8.204730 9.491530 10.619058 10.590753 40 H 5.910554 6.148744 7.488546 8.492657 8.328194 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319630 3.649806 4.730407 5.436796 5.220575 47 H 4.009144 4.725441 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990310 4.953301 0.000000 35 H 2.825544 7.126418 4.792959 3.492463 0.000000 36 H 7.857266 8.765704 8.580891 5.244057 5.209954 37 H 9.128945 8.358012 9.264582 5.643347 6.806754 38 H 11.025911 9.087103 10.880695 7.026848 8.932868 39 H 9.444519 7.352921 9.478005 5.018026 8.082230 40 H 7.134416 6.451052 7.575018 2.764772 5.631659 41 H 3.363251 5.289461 4.212906 3.180145 4.519881 42 H 3.383837 8.000953 4.830055 6.932881 6.050255 43 H 2.132238 8.015206 4.114573 6.555060 4.560109 44 H 2.794212 5.157316 2.689424 3.641587 2.568125 45 H 4.096458 4.594619 3.789563 2.556011 3.026353 46 H 4.243851 7.403127 6.244655 2.663187 3.059891 47 H 4.431887 8.588541 6.842331 3.894749 2.516294 48 H 3.073293 7.889846 5.746786 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822765 10.110537 7.366456 5.468163 42 H 11.089899 12.235959 13.916802 11.595894 9.511486 43 H 9.717332 11.142970 13.115237 11.548816 9.243354 44 H 6.059902 7.092733 9.040047 8.291459 6.109574 45 H 4.859911 5.513353 7.323162 6.660693 4.598802 46 H 5.802616 6.887155 8.469303 6.397171 4.059757 47 H 5.352944 6.961958 8.866387 7.548804 5.158614 48 H 6.692614 8.111358 9.929696 8.104560 5.718490 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965374 4.506813 0.000000 45 H 4.571994 7.185128 6.065809 1.770810 0.000000 46 H 3.491026 6.391106 6.054257 4.763601 4.407401 47 H 4.894166 6.874336 5.987934 4.915777 4.826605 48 H 3.557145 5.135887 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794483199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2541 535. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000135 0.000000116 -0.000000156 2 9 0.000000217 0.000000604 0.000000310 3 9 0.000000153 0.000000695 0.000000191 4 8 -0.000000008 0.000000119 -0.000000008 5 7 0.000000295 -0.000000120 0.000000448 6 7 0.000000066 -0.000000135 0.000000365 7 7 0.000000380 -0.000000003 0.000000700 8 7 -0.000000102 -0.000000151 -0.000000140 9 7 -0.000000485 -0.000001292 -0.000000603 10 6 0.000000327 -0.000000302 0.000000541 11 6 0.000000256 0.000000093 0.000000601 12 6 0.000000223 0.000000206 0.000000301 13 6 0.000000101 0.000000150 0.000000154 14 6 -0.000000044 0.000000318 -0.000000113 15 6 -0.000000084 0.000000422 -0.000000273 16 6 -0.000000046 0.000000119 -0.000000094 17 6 -0.000000111 -0.000000188 -0.000000238 18 6 -0.000000142 -0.000000241 -0.000000336 19 6 -0.000000306 -0.000001179 -0.000000447 20 6 -0.000000250 -0.000000478 -0.000000320 21 6 -0.000000286 -0.000000649 -0.000000352 22 6 -0.000000440 -0.000000828 -0.000000342 23 6 -0.000000363 -0.000000902 -0.000000482 24 6 -0.000000299 -0.000000723 -0.000000578 25 6 -0.000000281 -0.000000496 -0.000000420 26 6 0.000000152 0.000000433 0.000000143 27 6 0.000000094 0.000000490 0.000000154 28 6 0.000000256 0.000000667 0.000000159 29 6 0.000000233 0.000000824 0.000000334 30 6 0.000000266 0.000000825 0.000000347 31 6 0.000000242 0.000000610 0.000000253 32 1 0.000000266 -0.000000406 0.000000590 33 1 0.000000371 0.000000265 0.000000642 34 1 -0.000000058 -0.000000003 -0.000000099 35 1 0.000000068 0.000000391 0.000000031 36 1 -0.000000190 -0.000000283 -0.000000297 37 1 -0.000000209 -0.000000665 -0.000000301 38 1 -0.000000337 -0.000001030 -0.000000398 39 1 -0.000000334 -0.000000745 -0.000000497 40 1 -0.000000246 -0.000000367 -0.000000343 41 1 0.000000078 0.000000336 0.000000069 42 1 0.000000321 0.000000990 0.000000356 43 1 0.000000340 0.000000941 0.000000430 44 1 0.000000225 0.000000172 0.000000401 45 1 0.000000100 -0.000000066 0.000000207 46 1 -0.000000122 0.000000345 -0.000000327 47 1 -0.000000120 0.000000507 -0.000000365 48 1 -0.000000034 0.000000615 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000413 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 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.27D-11 DEPred=-9.22D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00120 0.00283 0.00385 0.00659 0.00791 Eigenvalues --- 0.00915 0.01011 0.01319 0.01594 0.01659 Eigenvalues --- 0.01827 0.01940 0.02013 0.02120 0.02130 Eigenvalues --- 0.02176 0.02192 0.02209 0.02227 0.02235 Eigenvalues --- 0.02238 0.02245 0.02259 0.02264 0.02276 Eigenvalues --- 0.02287 0.02302 0.02335 0.02375 0.02503 Eigenvalues --- 0.02535 0.02666 0.02769 0.03245 0.04408 Eigenvalues --- 0.04774 0.04965 0.05105 0.05411 0.05518 Eigenvalues --- 0.05615 0.05947 0.06073 0.06733 0.06922 Eigenvalues --- 0.07513 0.08425 0.08800 0.09457 0.12462 Eigenvalues --- 0.14927 0.15635 0.15775 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16004 0.16009 0.16014 Eigenvalues --- 0.16036 0.16054 0.16323 0.17402 0.18161 Eigenvalues --- 0.19087 0.19339 0.20987 0.22007 0.22170 Eigenvalues --- 0.22792 0.23111 0.23470 0.23594 0.23846 Eigenvalues --- 0.24152 0.24603 0.24903 0.24981 0.25019 Eigenvalues --- 0.25116 0.25588 0.25977 0.26382 0.26827 Eigenvalues --- 0.28585 0.29469 0.30111 0.30475 0.32108 Eigenvalues --- 0.33391 0.33411 0.34309 0.34613 0.34682 Eigenvalues --- 0.34779 0.34966 0.35053 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35602 0.35619 0.35820 Eigenvalues --- 0.35994 0.36029 0.36302 0.36346 0.38868 Eigenvalues --- 0.39382 0.40208 0.41263 0.42532 0.42975 Eigenvalues --- 0.43397 0.43672 0.46094 0.46177 0.46398 Eigenvalues --- 0.47201 0.47405 0.47642 0.47962 0.48341 Eigenvalues --- 0.48560 0.49651 0.50718 0.51421 0.52490 Eigenvalues --- 0.52945 0.53833 0.55777 0.58192 0.61378 Eigenvalues --- 0.65357 0.66914 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.27371841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77225 0.22775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 0.00000 1.92281 A34 1.92692 0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 0.00000 2.07641 A51 2.10776 0.00000 -0.00000 0.00000 0.00000 2.10776 A52 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.606050D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927272 6.670279 2 9 0 -1.999784 10.813982 2.821642 3 9 0 2.357994 9.390877 -0.063530 4 8 0 1.085915 8.421960 4.459203 5 7 0 1.126911 11.192018 5.092790 6 7 0 2.131393 10.913713 5.954347 7 7 0 2.718893 12.602319 4.577004 8 7 0 -0.490005 7.382032 6.489533 9 7 0 3.765240 4.253736 11.995090 10 6 0 3.058253 11.782587 5.605693 11 6 0 1.499047 12.197951 4.282332 12 6 0 -0.103096 10.428072 5.111495 13 6 0 -0.055681 9.191852 4.174608 14 6 0 -1.349051 8.335753 4.370748 15 6 0 -1.361808 7.112863 3.442863 16 6 0 -1.474880 7.878244 5.800912 17 6 0 -2.192342 7.232044 8.032923 18 6 0 -0.872889 7.015632 7.765425 19 6 0 2.983646 4.723210 11.282510 20 6 0 0.122262 6.433584 8.683380 21 6 0 -0.113953 6.374951 10.060932 22 6 0 0.817852 5.813067 10.915500 23 6 0 2.013634 5.304223 10.400054 24 6 0 2.264807 5.365294 9.026985 25 6 0 1.323974 5.926348 8.180229 26 6 0 0.064277 9.651573 2.725018 27 6 0 1.173757 9.302387 1.959473 28 6 0 1.274976 9.743792 0.651902 29 6 0 0.308095 10.531840 0.054440 30 6 0 -0.803974 10.887742 0.806871 31 6 0 -0.902305 10.445326 2.112530 32 1 0 4.010753 11.832276 6.114286 33 1 0 0.857128 12.599592 3.511685 34 1 0 0.928659 7.988719 5.319976 35 1 0 -2.207870 8.968106 4.136639 36 1 0 -2.742466 7.007129 8.933763 37 1 0 -1.027056 6.786680 10.475326 38 1 0 0.628478 5.773553 11.981771 39 1 0 3.192733 4.971364 8.629076 40 1 0 1.513656 5.968902 7.114997 41 1 0 1.952168 8.688741 2.391543 42 1 0 0.426750 10.856157 -0.972140 43 1 0 -1.595483 11.502502 0.395462 44 1 0 -0.928338 11.083138 4.832849 45 1 0 -0.246558 10.104541 6.141777 46 1 0 -0.475960 6.499782 3.616253 47 1 0 -2.249453 6.504241 3.627346 48 1 0 -1.371526 7.421338 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651217 4.233782 4.797093 0.000000 5 N 5.475584 3.882943 5.598867 2.841889 0.000000 6 N 5.959717 5.185596 6.211700 3.088254 1.352301 7 N 7.659713 5.342785 5.654924 4.489532 2.188467 8 N 2.551626 5.245106 7.422209 2.772583 4.368215 9 N 9.343158 12.665878 13.182597 9.019006 10.136186 10 C 7.239519 5.854304 6.192797 4.061819 2.083728 11 C 6.630855 4.036187 5.244423 3.802639 1.344332 12 C 4.115599 2.998296 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699395 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272219 17 C 1.718857 6.326516 9.535128 4.993430 5.945017 18 C 2.540487 6.335484 8.796189 4.092161 5.346437 19 C 8.188875 11.555014 12.284591 7.989972 9.143608 20 C 3.985441 7.619116 9.500132 4.767173 6.045192 21 C 4.700884 8.698774 10.849473 6.083527 7.030386 22 C 6.073393 9.922639 11.649544 6.968641 7.933006 23 C 6.759393 10.193002 11.238590 6.773083 7.976180 24 C 6.291682 9.294150 9.942408 5.621177 7.122037 25 C 4.977407 7.978144 9.001762 4.486735 6.107241 26 C 5.270901 2.370839 3.620097 2.358620 3.018030 27 C 6.426837 3.619339 2.345802 2.651700 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146967 30 C 6.918252 2.344078 3.605030 4.794922 4.710626 31 C 5.604859 1.357647 4.059144 3.681562 3.682013 32 H 8.023390 6.928563 6.845251 4.787926 3.125689 33 H 6.819179 3.438969 5.032953 4.289842 2.133997 34 H 4.132131 4.774889 5.743795 0.976401 3.217459 35 H 2.844801 2.275913 6.218302 3.354302 4.120774 36 H 2.454511 7.238904 10.613587 6.056396 6.873024 37 H 4.424731 8.703117 11.371363 6.582745 7.281365 38 H 6.770797 10.780615 12.695100 7.988263 8.778739 39 H 7.115420 9.737798 9.787252 5.808024 7.447783 40 H 4.918455 7.365592 7.997129 3.640563 5.614253 41 H 6.570813 4.507722 2.585552 2.257605 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114441 43 H 7.352673 2.554187 4.505509 5.761391 5.438081 44 H 4.186777 2.294645 6.135003 3.358376 2.074482 45 H 3.531346 3.821047 6.767484 2.727199 2.041910 46 H 4.197103 4.643895 5.470880 2.616254 5.173629 47 H 3.436936 4.391510 6.571438 3.936281 5.960085 48 H 4.593332 3.476459 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430679 6.419205 0.000000 9 N 9.138671 11.217026 7.629187 0.000000 10 C 1.317411 1.358429 5.721555 9.899890 0.000000 11 C 2.201082 1.318472 5.658722 11.301894 2.086848 12 C 2.437045 3.602312 3.365568 10.023489 3.474633 13 C 3.303872 4.414915 2.970347 10.007215 4.296103 14 C 4.611633 5.898669 2.477256 10.047359 5.729755 15 C 5.740772 6.933436 3.180360 10.373129 6.783886 16 C 4.716229 6.434483 1.300156 8.886155 5.985925 17 C 6.047301 8.056269 2.302716 7.749959 7.359867 18 C 5.244116 7.367361 1.381575 6.857869 6.545394 19 C 8.212063 10.349602 6.489084 1.157180 9.059063 20 C 5.617453 7.852268 2.467263 5.384278 6.834035 21 C 6.519661 8.768045 3.729680 4.825832 7.691202 22 C 7.235677 9.480740 4.874559 3.504871 8.297507 23 C 7.158530 9.363093 5.087009 2.591484 8.126889 24 C 6.343804 8.507824 4.253808 3.506637 7.315494 25 C 5.520895 7.713470 2.875411 4.828102 6.628084 26 C 4.036648 4.379924 4.430533 11.347599 4.669412 27 C 4.412760 4.486475 5.193969 11.529018 4.795585 28 C 5.497098 5.065816 6.539954 12.845623 5.645955 29 C 6.187014 5.527424 7.208931 13.926434 6.320139 30 C 5.925669 5.437303 6.684402 13.786369 6.224647 31 C 4.917547 4.882553 5.358351 12.561320 5.447612 32 H 2.097935 2.150607 6.340528 9.595748 1.080922 33 H 3.229944 2.145013 6.156727 12.250657 3.146001 34 H 3.225614 5.004223 1.936115 8.158028 4.360074 35 H 5.091037 6.137949 3.317047 10.938856 6.149104 36 H 6.920464 8.950639 3.344906 7.700853 8.217627 37 H 6.888211 9.090874 4.065638 5.629528 8.084687 38 H 8.062868 10.287491 5.831200 3.485584 9.092122 39 H 6.602433 8.653051 4.894029 3.488954 7.453301 40 H 5.116626 7.203904 2.530374 5.641519 6.201831 41 H 4.204306 4.547549 4.946233 10.732409 4.596311 42 H 7.133396 6.252679 8.281699 14.929384 7.144996 43 H 6.718444 6.108087 7.438956 14.691267 6.991582 44 H 3.263191 3.959250 4.078593 10.952994 4.120610 45 H 2.518837 4.181065 2.755404 9.197157 3.744997 46 H 5.634515 6.954933 3.005712 9.655952 6.660073 47 H 6.637031 7.922933 3.472505 10.548007 7.742515 48 H 6.093251 6.951986 4.187386 11.338396 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919094 2.561956 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235573 4.807732 4.826257 3.916739 4.666116 18 C 6.679405 4.390977 4.277585 3.673321 4.351211 19 C 10.347863 8.952924 8.929084 8.921613 9.276501 20 C 7.381916 5.363309 5.288547 4.937793 5.488798 21 C 8.360701 6.397252 6.525882 6.143973 6.774990 22 C 9.231992 7.472141 7.590710 7.341199 7.891812 23 C 9.231186 7.661803 7.625739 7.539917 7.941491 24 C 8.353641 6.824203 6.600968 6.600314 6.883949 25 C 7.386288 5.631978 5.349015 5.240462 5.573498 26 C 3.311772 2.515201 1.525466 2.537184 2.999012 27 C 3.726362 3.582284 2.535855 3.621214 3.663818 28 C 4.387838 4.717551 3.805883 4.764231 4.654448 29 C 4.697804 5.074806 4.347838 5.118540 5.095037 30 C 4.370284 4.385466 3.844169 4.417123 4.637817 31 C 3.680520 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589622 4.877042 5.918836 34 H 4.372606 2.656770 1.930887 2.491873 3.088190 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159098 5.768783 5.885693 4.952570 5.662806 37 H 8.603268 6.548597 6.813771 6.306282 7.047978 38 H 10.065393 8.330693 8.550125 8.270621 8.869495 39 H 8.601530 7.280902 6.943126 7.076742 7.226802 40 H 6.842898 5.148990 4.636390 4.618222 4.802239 41 H 4.011852 3.827208 2.732014 3.865216 3.817212 42 H 5.528083 6.121650 5.430623 6.168659 6.058337 43 H 5.016725 5.061876 4.689567 5.088411 5.348850 44 H 2.727284 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067408 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764735 10.297677 6.772067 27 C 4.878536 7.245946 6.567122 10.543414 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575904 8.988717 8.556737 12.921622 9.554520 30 C 5.869211 8.216296 7.963634 12.731320 9.095978 31 C 4.530112 6.858603 6.612027 11.486155 7.766588 32 H 6.769397 7.957493 7.055231 8.848971 7.132074 33 H 5.741947 7.651892 7.229653 11.266996 8.081220 34 H 2.453671 4.203961 3.189466 7.101995 3.792256 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742549 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183452 5.870699 4.631868 2.673202 3.401298 40 H 3.782030 4.021509 2.685943 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054103 9.632431 13.940129 10.624543 43 H 6.509123 8.770625 8.658551 13.618188 9.865808 44 H 3.392226 5.164213 5.014746 9.866631 6.127699 45 H 2.565416 3.951424 3.545403 8.112957 4.480145 46 H 2.769609 4.794700 4.199915 8.596312 5.102748 47 H 2.685561 4.465654 4.390917 9.442401 5.585115 48 H 3.436812 5.699341 5.407595 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076674 9.033583 7.932800 6.724839 27 C 8.709863 9.618339 9.377319 8.163383 7.079407 28 C 10.089998 11.000046 10.736938 9.502264 8.441030 29 C 10.843788 11.852819 11.716167 10.537006 9.395266 30 C 10.318869 11.426593 11.451801 10.367503 9.138380 31 C 8.964739 10.095002 10.179228 9.145874 7.886346 32 H 7.897570 8.335295 8.060506 7.304382 6.809323 33 H 9.087453 10.043652 10.099977 9.205171 8.157539 34 H 5.115462 6.004634 5.847296 4.733874 3.548337 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929034 4.246049 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272968 9.067194 8.694537 7.427794 6.444713 42 H 11.920664 12.919044 12.754174 11.554676 10.434265 43 H 11.041197 12.201027 12.310006 11.272549 10.010960 44 H 7.082591 8.235379 8.546626 7.776933 6.547544 45 H 5.411765 6.506777 6.803267 6.090307 4.907051 46 H 6.456046 7.444767 7.324438 6.170486 4.939481 47 H 6.779978 7.937461 8.092189 7.129646 5.816536 48 H 7.837404 8.941969 8.944470 7.836955 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631283 6.456306 7.219595 7.227890 33 H 3.152503 3.658029 4.063071 4.065658 3.606342 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334620 9.148339 10.513968 11.153642 10.504642 38 H 10.052107 10.639383 12.022757 12.845434 12.372762 39 H 8.157788 8.204732 9.491531 10.619060 10.590755 40 H 5.910556 6.148746 7.488548 8.492658 8.328195 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319630 3.649806 4.730407 5.436796 5.220576 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990307 4.953301 0.000000 35 H 2.825545 7.126418 4.792962 3.492463 0.000000 36 H 7.857265 8.765698 8.580889 5.244057 5.209953 37 H 9.128944 8.358003 9.264578 5.643346 6.806753 38 H 11.025910 9.087094 10.880692 7.026848 8.932868 39 H 9.444521 7.352920 9.478007 5.018028 8.082231 40 H 7.134418 6.451051 7.575021 2.764775 5.631659 41 H 3.363251 5.289461 4.212908 3.180145 4.519881 42 H 3.383837 8.000957 4.830059 6.932881 6.050255 43 H 2.132238 8.015210 4.114578 6.555060 4.560109 44 H 2.794212 5.157316 2.689424 3.641587 2.568126 45 H 4.096458 4.594619 3.789563 2.556011 3.026352 46 H 4.243851 7.403125 6.244657 2.663186 3.059891 47 H 4.431887 8.588539 6.842333 3.894749 2.516294 48 H 3.073293 7.889845 5.746789 3.763161 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822764 10.110537 7.366458 5.468165 42 H 11.089898 12.235958 13.916802 11.595896 9.511488 43 H 9.717332 11.142969 13.115237 11.548818 9.243356 44 H 6.059901 7.092731 9.040047 8.291462 6.109577 45 H 4.859908 5.513350 7.323161 6.660697 4.598806 46 H 5.802617 6.887155 8.469303 6.397169 4.059756 47 H 5.352945 6.961959 8.866387 7.548802 5.158613 48 H 6.692615 8.111358 9.929696 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491026 6.391106 6.054257 4.763602 4.407401 47 H 4.894166 6.874336 5.987935 4.915778 4.826604 48 H 3.557145 5.135886 4.550705 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794072975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3512 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 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 -0.000000065 0.000000025 -0.000000198 2 9 0.000000240 0.000000626 0.000000318 3 9 0.000000166 0.000000674 0.000000163 4 8 -0.000000016 0.000000082 -0.000000022 5 7 0.000000263 0.000000150 0.000000415 6 7 0.000000312 -0.000000263 0.000000488 7 7 0.000000194 -0.000000067 0.000000488 8 7 -0.000000102 0.000000013 -0.000000115 9 7 -0.000000406 -0.000001308 -0.000000583 10 6 0.000000217 -0.000000260 0.000000619 11 6 0.000000334 0.000000050 0.000000541 12 6 0.000000120 0.000000038 0.000000335 13 6 0.000000094 0.000000243 0.000000073 14 6 0.000000040 0.000000321 -0.000000050 15 6 -0.000000077 0.000000460 -0.000000250 16 6 -0.000000071 0.000000130 -0.000000169 17 6 -0.000000146 -0.000000269 -0.000000265 18 6 -0.000000157 -0.000000266 -0.000000221 19 6 -0.000000565 -0.000001049 -0.000000630 20 6 -0.000000232 -0.000000483 -0.000000357 21 6 -0.000000276 -0.000000771 -0.000000350 22 6 -0.000000273 -0.000001006 -0.000000450 23 6 -0.000000345 -0.000000906 -0.000000452 24 6 -0.000000304 -0.000000623 -0.000000357 25 6 -0.000000239 -0.000000425 -0.000000339 26 6 0.000000137 0.000000451 0.000000178 27 6 0.000000099 0.000000450 0.000000138 28 6 0.000000179 0.000000663 0.000000204 29 6 0.000000275 0.000000863 0.000000323 30 6 0.000000291 0.000000829 0.000000365 31 6 0.000000256 0.000000601 0.000000261 32 1 0.000000277 -0.000000385 0.000000579 33 1 0.000000401 0.000000211 0.000000682 34 1 -0.000000045 -0.000000040 -0.000000066 35 1 0.000000062 0.000000420 0.000000024 36 1 -0.000000200 -0.000000312 -0.000000299 37 1 -0.000000276 -0.000000707 -0.000000294 38 1 -0.000000372 -0.000001079 -0.000000444 39 1 -0.000000340 -0.000000667 -0.000000491 40 1 -0.000000217 -0.000000304 -0.000000377 41 1 0.000000066 0.000000329 0.000000048 42 1 0.000000313 0.000000993 0.000000366 43 1 0.000000348 0.000000953 0.000000426 44 1 0.000000218 0.000000199 0.000000383 45 1 0.000000139 -0.000000048 0.000000252 46 1 -0.000000141 0.000000346 -0.000000332 47 1 -0.000000141 0.000000499 -0.000000360 48 1 -0.000000033 0.000000619 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000134 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 91 124 Trust test= 0.00D+00 RLast= 6.90D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00283 0.00380 0.00654 0.00797 Eigenvalues --- 0.00996 0.01194 0.01303 0.01641 0.01675 Eigenvalues --- 0.01831 0.01940 0.02014 0.02117 0.02130 Eigenvalues --- 0.02176 0.02192 0.02208 0.02227 0.02234 Eigenvalues --- 0.02238 0.02242 0.02261 0.02263 0.02275 Eigenvalues --- 0.02283 0.02303 0.02332 0.02384 0.02504 Eigenvalues --- 0.02562 0.02680 0.02772 0.03236 0.04387 Eigenvalues --- 0.04780 0.05007 0.05112 0.05397 0.05528 Eigenvalues --- 0.05612 0.05909 0.06112 0.06728 0.06923 Eigenvalues --- 0.07585 0.08424 0.08814 0.09434 0.12384 Eigenvalues --- 0.14897 0.15683 0.15802 0.15921 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16013 Eigenvalues --- 0.16039 0.16047 0.16327 0.17341 0.18073 Eigenvalues --- 0.19108 0.19278 0.21021 0.22008 0.22180 Eigenvalues --- 0.22797 0.23096 0.23491 0.23591 0.23986 Eigenvalues --- 0.24176 0.24615 0.24896 0.24942 0.24992 Eigenvalues --- 0.25120 0.25559 0.25985 0.26382 0.26811 Eigenvalues --- 0.28580 0.29455 0.30124 0.30471 0.31977 Eigenvalues --- 0.33315 0.33414 0.34326 0.34595 0.34680 Eigenvalues --- 0.34752 0.34971 0.35057 0.35473 0.35530 Eigenvalues --- 0.35555 0.35575 0.35604 0.35612 0.35767 Eigenvalues --- 0.35976 0.36002 0.36297 0.36326 0.38850 Eigenvalues --- 0.39393 0.40202 0.40868 0.42392 0.42909 Eigenvalues --- 0.43399 0.43632 0.46089 0.46197 0.46445 Eigenvalues --- 0.47192 0.47376 0.47647 0.47985 0.48289 Eigenvalues --- 0.48566 0.49761 0.50684 0.51263 0.52514 Eigenvalues --- 0.52954 0.53828 0.55926 0.58015 0.61077 Eigenvalues --- 0.65258 0.66922 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.44575448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09274 0.90726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 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2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.237307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976133 7.927274 6.670280 2 9 0 -1.999783 10.813982 2.821642 3 9 0 2.357995 9.390876 -0.063529 4 8 0 1.085915 8.421961 4.459204 5 7 0 1.126911 11.192021 5.092787 6 7 0 2.131395 10.913718 5.954343 7 7 0 2.718888 12.602325 4.576997 8 7 0 -0.490004 7.382032 6.489534 9 7 0 3.765238 4.253730 11.995089 10 6 0 3.058252 11.782595 5.605687 11 6 0 1.499043 12.197954 4.282328 12 6 0 -0.103095 10.428072 5.111495 13 6 0 -0.055680 9.191852 4.174609 14 6 0 -1.349050 8.335753 4.370749 15 6 0 -1.361807 7.112862 3.442865 16 6 0 -1.474879 7.878245 5.800913 17 6 0 -2.192342 7.232045 8.032924 18 6 0 -0.872888 7.015632 7.765426 19 6 0 2.983644 4.723205 11.282509 20 6 0 0.122262 6.433583 8.683381 21 6 0 -0.113953 6.374950 10.060933 22 6 0 0.817852 5.813065 10.915501 23 6 0 2.013632 5.304219 10.400054 24 6 0 2.264805 5.365290 9.026985 25 6 0 1.323973 5.926346 8.180229 26 6 0 0.064278 9.651573 2.725019 27 6 0 1.173759 9.302387 1.959474 28 6 0 1.274977 9.743791 0.651903 29 6 0 0.308097 10.531840 0.054440 30 6 0 -0.803972 10.887742 0.806872 31 6 0 -0.902304 10.445326 2.112530 32 1 0 4.010753 11.832286 6.114278 33 1 0 0.857122 12.599593 3.511681 34 1 0 0.928659 7.988719 5.319977 35 1 0 -2.207869 8.968106 4.136640 36 1 0 -2.742466 7.007131 8.933764 37 1 0 -1.027055 6.786681 10.475327 38 1 0 0.628478 5.773551 11.981772 39 1 0 3.192731 4.971359 8.629076 40 1 0 1.513654 5.968900 7.114997 41 1 0 1.952169 8.688740 2.391545 42 1 0 0.426752 10.856157 -0.972139 43 1 0 -1.595481 11.502502 0.395462 44 1 0 -0.928339 11.083136 4.832851 45 1 0 -0.246554 10.104541 6.141778 46 1 0 -0.475959 6.499782 3.616255 47 1 0 -2.249452 6.504242 3.627347 48 1 0 -1.371525 7.421337 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909008 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475584 3.882940 5.598865 2.841891 0.000000 6 N 5.959720 5.185594 6.211697 3.088256 1.352301 7 N 7.659713 5.342780 5.654921 4.489535 2.188467 8 N 2.551626 5.245107 7.422210 2.772583 4.368218 9 N 9.343158 12.665879 13.182597 9.019007 10.136194 10 C 7.239521 5.854300 6.192793 4.061822 2.083728 11 C 6.630854 4.036181 5.244422 3.802642 1.344331 12 C 4.115598 2.998296 5.823540 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848375 15 C 3.699395 3.806733 5.596523 2.956016 5.055244 16 C 1.735502 4.215463 7.167333 2.941680 4.272220 17 C 1.718857 6.326516 9.535128 4.993430 5.945019 18 C 2.540487 6.335484 8.796189 4.092161 5.346440 19 C 8.188875 11.555015 12.284591 7.989973 9.143615 20 C 3.985441 7.619117 9.500132 4.767173 6.045197 21 C 4.700884 8.698775 10.849473 6.083527 7.030390 22 C 6.073393 9.922640 11.649544 6.968641 7.933012 23 C 6.759393 10.193003 11.238590 6.773084 7.976187 24 C 6.291682 9.294151 9.942408 5.621178 7.122044 25 C 4.977407 7.978145 9.001762 4.486735 6.107247 26 C 5.270901 2.370839 3.620097 2.358620 3.018028 27 C 6.426837 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673408 29 C 7.831939 3.614321 2.348999 4.945557 5.146964 30 C 6.918252 2.344078 3.605030 4.794922 4.710623 31 C 5.604859 1.357647 4.059144 3.681562 3.682010 32 H 8.023393 6.928559 6.845246 4.787929 3.125689 33 H 6.819175 3.438962 5.032952 4.289843 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217462 35 H 2.844801 2.275913 6.218301 3.354302 4.120773 36 H 2.454511 7.238904 10.613587 6.056396 6.873026 37 H 4.424731 8.703117 11.371363 6.582745 7.281368 38 H 6.770797 10.780616 12.695099 7.988263 8.778745 39 H 7.115420 9.737799 9.787252 5.808025 7.447791 40 H 4.918455 7.365593 7.997129 3.640564 5.614259 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114438 43 H 7.352673 2.554187 4.505509 5.761391 5.438077 44 H 4.186774 2.294646 6.135004 3.358376 2.074482 45 H 3.531347 3.821049 6.767483 2.727198 2.041910 46 H 4.197103 4.643896 5.470881 2.616254 5.173630 47 H 3.436936 4.391510 6.571438 3.936281 5.960085 48 H 4.593332 3.476459 4.882474 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430685 6.419209 0.000000 9 N 9.138682 11.217040 7.629187 0.000000 10 C 1.317411 1.358429 5.721561 9.899904 0.000000 11 C 2.201082 1.318472 5.658725 11.301903 2.086848 12 C 2.437045 3.602312 3.365568 10.023491 3.474633 13 C 3.303873 4.414915 2.970348 10.007216 4.296104 14 C 4.611634 5.898669 2.477256 10.047359 5.729756 15 C 5.740774 6.933436 3.180360 10.373127 6.783887 16 C 4.716233 6.434484 1.300156 8.886155 5.985929 17 C 6.047307 8.056272 2.302716 7.749959 7.359873 18 C 5.244122 7.367366 1.381575 6.857869 6.545401 19 C 8.212073 10.349615 6.489084 1.157180 9.059077 20 C 5.617461 7.852275 2.467263 5.384278 6.834045 21 C 6.519669 8.768052 3.729680 4.825832 7.691211 22 C 7.235686 9.480750 4.874559 3.504871 8.297518 23 C 7.158540 9.363104 5.087009 2.591484 8.126902 24 C 6.343815 8.507835 4.253808 3.506637 7.315507 25 C 5.520904 7.713480 2.875411 4.828102 6.628095 26 C 4.036647 4.379922 4.430533 11.347599 4.669409 27 C 4.412758 4.486473 5.193969 11.529018 4.795583 28 C 5.497094 5.065812 6.539954 12.845623 5.645951 29 C 6.187010 5.527417 7.208931 13.926434 6.320133 30 C 5.925666 5.437296 6.684402 13.786370 6.224642 31 C 4.917544 4.882548 5.358351 12.561320 5.447608 32 H 2.097936 2.150607 6.340536 9.595766 1.080922 33 H 3.229944 2.145012 6.156728 12.250664 3.146001 34 H 3.225619 5.004228 1.936114 8.158029 4.360080 35 H 5.091038 6.137948 3.317047 10.938856 6.149104 36 H 6.920469 8.950643 3.344906 7.700853 8.217633 37 H 6.888218 9.090880 4.065638 5.629528 8.084695 38 H 8.062877 10.287500 5.831199 3.485584 9.092132 39 H 6.602444 8.653064 4.894029 3.488954 7.453315 40 H 5.116635 7.203913 2.530374 5.641519 6.201843 41 H 4.204305 4.547550 4.946233 10.732409 4.596310 42 H 7.133391 6.252672 8.281700 14.929385 7.144989 43 H 6.718440 6.108079 7.438956 14.691268 6.991576 44 H 3.263191 3.959250 4.078592 10.952995 4.120610 45 H 2.518837 4.181065 2.755405 9.197158 3.744997 46 H 5.634517 6.954934 3.005711 9.655950 6.660076 47 H 6.637033 7.922932 3.472505 10.548004 7.742517 48 H 6.093252 6.951985 4.187385 11.338394 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561955 1.535120 0.000000 16 C 5.459871 2.976358 2.526768 1.506824 2.481731 17 C 7.235574 4.807732 4.826257 3.916738 4.666116 18 C 6.679408 4.390977 4.277585 3.673321 4.351211 19 C 10.347872 8.952926 8.929085 8.921613 9.276499 20 C 7.381921 5.363310 5.288547 4.937793 5.488796 21 C 8.360706 6.397253 6.525882 6.143973 6.774989 22 C 9.231999 7.472143 7.590710 7.341199 7.891811 23 C 9.231194 7.661805 7.625740 7.539917 7.941490 24 C 8.353649 6.824205 6.600968 6.600313 6.883947 25 C 7.386295 5.631980 5.349016 5.240462 5.573496 26 C 3.311769 2.515201 1.525465 2.537184 2.999012 27 C 3.726361 3.582284 2.535855 3.621214 3.663818 28 C 4.387836 4.717551 3.805883 4.764231 4.654448 29 C 4.697800 5.074806 4.347838 5.118540 5.095038 30 C 4.370278 4.385465 3.844169 4.417123 4.637818 31 C 3.680515 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222077 6.632732 7.633729 33 H 1.080404 2.863027 3.589621 4.877040 5.918834 34 H 4.372609 2.656770 1.930887 2.491872 3.088189 35 H 4.918774 2.740788 2.164121 1.091901 2.153851 36 H 8.159099 5.768783 5.885693 4.952570 5.662806 37 H 8.603272 6.548597 6.813771 6.306282 7.047977 38 H 10.065399 8.330694 8.550126 8.270621 8.869494 39 H 8.601539 7.280904 6.943127 7.076742 7.226800 40 H 6.842904 5.148992 4.636390 4.618221 4.802237 41 H 4.011853 3.827208 2.732014 3.865216 3.817212 42 H 5.528078 6.121650 5.430623 6.168659 6.058337 43 H 5.016718 5.061876 4.689567 5.088411 5.348851 44 H 2.727283 1.089853 2.184439 2.817561 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067409 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254623 5.764735 10.297677 6.772067 27 C 4.878536 7.245946 6.567122 10.543414 7.385567 28 C 6.128154 8.532915 7.915705 11.880051 8.763039 29 C 6.575905 8.988717 8.556737 12.921623 9.554520 30 C 5.869211 8.216296 7.963634 12.731321 9.095979 31 C 4.530112 6.858603 6.612027 11.486156 7.766588 32 H 6.769401 7.957500 7.055239 8.848989 7.132085 33 H 5.741945 7.651891 7.229654 11.267003 8.081223 34 H 2.453671 4.203961 3.189466 7.101995 3.792256 35 H 2.120113 4.265580 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183451 5.870699 4.631868 2.673202 3.401298 40 H 3.782029 4.021509 2.685943 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789723 6.929754 42 H 7.639266 10.054103 9.632432 13.940129 10.624544 43 H 6.509123 8.770625 8.658552 13.618189 9.865808 44 H 3.392223 5.164211 5.014745 9.866632 6.127698 45 H 2.565417 3.951425 3.545404 8.112958 4.480146 46 H 2.769609 4.794699 4.199914 8.596310 5.102746 47 H 2.685561 4.465654 4.390916 9.442399 5.585113 48 H 3.436812 5.699341 5.407594 10.257403 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076674 9.033583 7.932800 6.724840 27 C 8.709863 9.618339 9.377319 8.163383 7.079408 28 C 10.089998 11.000046 10.736938 9.502264 8.441030 29 C 10.843788 11.852819 11.716167 10.537006 9.395266 30 C 10.318869 11.426593 11.451801 10.367504 9.138381 31 C 8.964740 10.095002 10.179229 9.145875 7.886347 32 H 7.897582 8.335309 8.060522 7.304398 6.809337 33 H 9.087456 10.043657 10.099983 9.205177 8.157544 34 H 5.115462 6.004634 5.847297 4.733875 3.548337 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929034 4.246050 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272968 9.067194 8.694537 7.427795 6.444713 42 H 11.920664 12.919044 12.754174 11.554676 10.434265 43 H 11.041197 12.201028 12.310007 11.272549 10.010961 44 H 7.082590 8.235379 8.546626 7.776934 6.547545 45 H 5.411766 6.506778 6.803267 6.090308 4.907052 46 H 6.456044 7.444765 7.324436 6.170483 4.939479 47 H 6.779977 7.937459 8.092187 7.129644 5.816534 48 H 7.837403 8.941968 8.944468 7.836953 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631281 6.456301 7.219589 7.227884 33 H 3.152500 3.658028 4.063070 4.065654 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035741 4.987514 5.043779 4.091856 36 H 7.308858 8.321402 9.603040 10.028554 9.212127 37 H 8.334620 9.148339 10.513968 11.153642 10.504642 38 H 10.052107 10.639383 12.022757 12.845435 12.372762 39 H 8.157788 8.204733 9.491532 10.619060 10.590755 40 H 5.910557 6.148746 7.488548 8.492659 8.328196 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708232 6.127471 5.420824 46 H 3.319630 3.649806 4.730408 5.436797 5.220576 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990313 4.953303 0.000000 35 H 2.825544 7.126419 4.792957 3.492463 0.000000 36 H 7.857265 8.765705 8.580888 5.244057 5.209953 37 H 9.128944 8.358013 9.264580 5.643346 6.806754 38 H 11.025910 9.087108 10.880697 7.026848 8.932868 39 H 9.444522 7.352937 9.478014 5.018029 8.082230 40 H 7.134418 6.451065 7.575025 2.764776 5.631659 41 H 3.363251 5.289461 4.212909 3.180144 4.519881 42 H 3.383837 8.000950 4.830055 6.932881 6.050255 43 H 2.132238 8.015203 4.114571 6.555060 4.560109 44 H 2.794213 5.157316 2.689424 3.641587 2.568124 45 H 4.096459 4.594619 3.789563 2.556010 3.026354 46 H 4.243852 7.403128 6.244656 2.663185 3.059891 47 H 4.431887 8.588542 6.842330 3.894748 2.516294 48 H 3.073294 7.889846 5.746786 3.763160 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822763 10.110536 7.366459 5.468165 42 H 11.089899 12.235958 13.916802 11.595896 9.511488 43 H 9.717332 11.142969 13.115237 11.548818 9.243356 44 H 6.059898 7.092730 9.040046 8.291463 6.109578 45 H 4.859909 5.513351 7.323161 6.660698 4.598807 46 H 5.802616 6.887154 8.469301 6.397167 4.059753 47 H 5.352945 6.961958 8.866386 7.548799 5.158610 48 H 6.692615 8.111357 9.929695 8.104557 5.718487 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491026 6.391107 6.054258 4.763601 4.407401 47 H 4.894166 6.874336 5.987935 4.915777 4.826605 48 H 3.557144 5.135887 4.550706 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724358 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793243185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3282 3001. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 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 -0.000000118 -0.000000010 -0.000000166 2 9 0.000000228 0.000000606 0.000000336 3 9 0.000000139 0.000000691 0.000000178 4 8 -0.000000004 0.000000071 -0.000000005 5 7 0.000000182 -0.000000029 0.000000565 6 7 -0.000000049 -0.000000268 0.000000259 7 7 0.000000602 -0.000000121 0.000000815 8 7 -0.000000093 0.000000015 -0.000000149 9 7 -0.000000465 -0.000001159 -0.000000563 10 6 0.000000310 -0.000000267 0.000000574 11 6 0.000000323 0.000000103 0.000000534 12 6 0.000000183 0.000000244 0.000000264 13 6 0.000000107 0.000000196 0.000000137 14 6 -0.000000020 0.000000344 -0.000000075 15 6 -0.000000089 0.000000435 -0.000000267 16 6 -0.000000044 0.000000067 -0.000000151 17 6 -0.000000140 -0.000000246 -0.000000252 18 6 -0.000000182 -0.000000258 -0.000000264 19 6 -0.000000317 -0.000001256 -0.000000485 20 6 -0.000000260 -0.000000503 -0.000000323 21 6 -0.000000307 -0.000000764 -0.000000362 22 6 -0.000000449 -0.000000868 -0.000000368 23 6 -0.000000370 -0.000000864 -0.000000505 24 6 -0.000000258 -0.000000626 -0.000000543 25 6 -0.000000256 -0.000000456 -0.000000382 26 6 0.000000150 0.000000438 0.000000167 27 6 0.000000123 0.000000466 0.000000128 28 6 0.000000238 0.000000662 0.000000167 29 6 0.000000243 0.000000833 0.000000331 30 6 0.000000284 0.000000839 0.000000332 31 6 0.000000219 0.000000630 0.000000252 32 1 0.000000244 -0.000000444 0.000000587 33 1 0.000000374 0.000000306 0.000000605 34 1 -0.000000028 0.000000001 -0.000000082 35 1 0.000000064 0.000000407 0.000000032 36 1 -0.000000190 -0.000000298 -0.000000306 37 1 -0.000000247 -0.000000731 -0.000000301 38 1 -0.000000352 -0.000001071 -0.000000412 39 1 -0.000000309 -0.000000675 -0.000000478 40 1 -0.000000221 -0.000000331 -0.000000358 41 1 0.000000068 0.000000331 0.000000058 42 1 0.000000315 0.000000992 0.000000361 43 1 0.000000345 0.000000950 0.000000436 44 1 0.000000248 0.000000206 0.000000366 45 1 0.000000072 -0.000000071 0.000000206 46 1 -0.000000124 0.000000350 -0.000000338 47 1 -0.000000127 0.000000502 -0.000000358 48 1 -0.000000042 0.000000629 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 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 0.000000853 RMS 0.000000170 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 91 101 125 Trust test= 0.00D+00 RLast= 9.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.51555208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75636 0.24364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 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-0.00000 0.00000 0.00000 3.14044 D97 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.971461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927244 6.670269 2 9 0 -1.999781 10.813994 2.821650 3 9 0 2.357980 9.390872 -0.063538 4 8 0 1.085908 8.421950 4.459196 5 7 0 1.126925 11.192003 5.092793 6 7 0 2.131405 10.913687 5.954350 7 7 0 2.718919 12.602289 4.577008 8 7 0 -0.490008 7.382037 6.489533 9 7 0 3.765253 4.253783 11.995101 10 6 0 3.058272 11.782554 5.605697 11 6 0 1.499070 12.197932 4.282335 12 6 0 -0.103089 10.428067 5.111497 13 6 0 -0.055684 9.191849 4.174607 14 6 0 -1.349058 8.335756 4.370747 15 6 0 -1.361826 7.112871 3.442856 16 6 0 -1.474885 7.878240 5.800909 17 6 0 -2.192352 7.232018 8.032913 18 6 0 -0.872894 7.015624 7.765421 19 6 0 2.983656 4.723247 11.282518 20 6 0 0.122260 6.433586 8.683379 21 6 0 -0.113970 6.374927 10.060927 22 6 0 0.817840 5.813055 10.915499 23 6 0 2.013640 5.304247 10.400059 24 6 0 2.264827 5.365344 9.026994 25 6 0 1.323991 5.926387 8.180235 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173750 9.302383 1.959469 28 6 0 1.274967 9.743791 0.651899 29 6 0 0.308089 10.531847 0.054441 30 6 0 -0.803976 10.887753 0.806877 31 6 0 -0.902306 10.445334 2.112534 32 1 0 4.010773 11.832233 6.114290 33 1 0 0.857155 12.599579 3.511688 34 1 0 0.928656 7.988713 5.319972 35 1 0 -2.207874 8.968116 4.136645 36 1 0 -2.742478 7.007093 8.933749 37 1 0 -1.027087 6.786627 10.475317 38 1 0 0.628454 5.773521 11.981767 39 1 0 3.192768 4.971442 8.629090 40 1 0 1.513683 5.968960 7.115006 41 1 0 1.952158 8.688731 2.391535 42 1 0 0.426743 10.856166 -0.972137 43 1 0 -1.595483 11.502519 0.395471 44 1 0 -0.928326 11.083140 4.832854 45 1 0 -0.246552 10.104534 6.141778 46 1 0 -0.475981 6.499785 3.616238 47 1 0 -2.249473 6.504254 3.627339 48 1 0 -1.371548 7.421352 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475606 3.882946 5.598867 2.841887 0.000000 6 N 5.959735 5.185599 6.211704 3.088252 1.352301 7 N 7.659736 5.342791 5.654922 4.489526 2.188467 8 N 2.551626 5.245103 7.422210 2.772580 4.368203 9 N 9.343158 12.665867 13.182597 9.019001 10.136150 10 C 7.239539 5.854308 6.192801 4.061816 2.083728 11 C 6.630879 4.036192 5.244419 3.802634 1.344332 12 C 4.115621 2.998296 5.823540 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699381 3.806730 5.596521 2.956018 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326522 9.535129 4.993434 5.945030 18 C 2.540487 6.335484 8.796190 4.092162 5.346434 19 C 8.188875 11.555004 12.284591 7.989967 9.143575 20 C 3.985441 7.619113 9.500134 4.767172 6.045179 21 C 4.700883 8.698777 10.849482 6.083536 7.030391 22 C 6.073392 9.922639 11.649552 6.968647 7.933002 23 C 6.759393 10.192993 11.238591 6.773080 7.976152 24 C 6.291683 9.294136 9.942400 5.621163 7.121988 25 C 4.977408 7.978132 9.001754 4.486719 6.107196 26 C 5.270907 2.370839 3.620097 2.358620 3.018031 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673411 29 C 7.831943 3.614321 2.348999 4.945557 5.146969 30 C 6.918258 2.344078 3.605030 4.794922 4.710628 31 C 5.604866 1.357647 4.059144 3.681562 3.682015 32 H 8.023408 6.928567 6.845256 4.787923 3.125689 33 H 6.819204 3.438975 5.032943 4.289835 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217450 35 H 2.844802 2.275913 6.218303 3.354302 4.120774 36 H 2.454510 7.238911 10.613588 6.056401 6.873041 37 H 4.424729 8.703128 11.371378 6.582762 7.281392 38 H 6.770795 10.780618 12.695112 7.988274 8.778746 39 H 7.115422 9.737778 9.787237 5.808001 7.447716 40 H 4.918458 7.365574 7.997112 3.640533 5.614188 41 H 6.570814 4.507722 2.585551 2.257605 3.774145 42 H 8.863667 4.503623 2.588884 5.988262 6.114444 43 H 7.352680 2.554187 4.505509 5.761390 5.438084 44 H 4.186805 2.294645 6.135000 3.358376 2.074482 45 H 3.531369 3.821046 6.767485 2.727201 2.041910 46 H 4.197090 4.643892 5.470875 2.616256 5.173628 47 H 3.436913 4.391507 6.571436 3.936282 5.960084 48 H 4.593319 3.476453 4.882474 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430664 6.419190 0.000000 9 N 9.138625 11.216973 7.629187 0.000000 10 C 1.317411 1.358429 5.721539 9.899833 0.000000 11 C 2.201082 1.318472 5.658710 11.301851 2.086848 12 C 2.437045 3.602312 3.365559 10.023465 3.474633 13 C 3.303872 4.414913 2.970344 10.007207 4.296103 14 C 4.611631 5.898668 2.477257 10.047361 5.729753 15 C 5.740772 6.933433 3.180371 10.373149 6.783885 16 C 4.716228 6.434483 1.300155 8.886155 5.985925 17 C 6.047312 8.056282 2.302716 7.749960 7.359878 18 C 5.244110 7.367356 1.381575 6.857869 6.545388 19 C 8.212020 10.349554 6.489084 1.157180 9.059012 20 C 5.617434 7.852249 2.467263 5.384278 6.834014 21 C 6.519665 8.768049 3.729682 4.825832 7.691205 22 C 7.235669 9.480732 4.874560 3.504870 8.297497 23 C 7.158492 9.363053 5.087010 2.591484 8.126846 24 C 6.343742 8.507759 4.253807 3.506637 7.315423 25 C 5.520838 7.713413 2.875409 4.828102 6.628022 26 C 4.036650 4.379924 4.430531 11.347592 4.669413 27 C 4.412763 4.486473 5.193968 11.529014 4.795587 28 C 5.497102 5.065816 6.539954 12.845620 5.645959 29 C 6.187019 5.527426 7.208930 13.926429 6.320144 30 C 5.925673 5.437307 6.684400 13.786362 6.224653 31 C 4.917550 4.882556 5.358349 12.561311 5.447616 32 H 2.097935 2.150607 6.340511 9.595683 1.080922 33 H 3.229944 2.145013 6.156717 12.250618 3.146001 34 H 3.225603 5.004211 1.936113 8.158023 4.360061 35 H 5.091035 6.137950 3.317046 10.938853 6.149104 36 H 6.920479 8.950658 3.344906 7.700855 8.217643 37 H 6.888239 9.090905 4.065642 5.629527 8.084717 38 H 8.062874 10.287497 5.831201 3.485584 9.092127 39 H 6.602348 8.652961 4.894027 3.488955 7.453203 40 H 5.116545 7.203824 2.530371 5.641519 6.201745 41 H 4.204308 4.547544 4.946232 10.732407 4.596311 42 H 7.133400 6.252682 8.281699 14.929380 7.145002 43 H 6.718448 6.108094 7.438954 14.691258 6.991588 44 H 3.263191 3.959251 4.078587 10.952971 4.120610 45 H 2.518836 4.181066 2.755394 9.197133 3.744997 46 H 5.634515 6.954928 3.005726 9.655980 6.660071 47 H 6.637030 7.922931 3.472517 10.548033 7.742514 48 H 6.093252 6.951984 4.187395 11.338417 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235588 4.807746 4.826263 3.916739 4.666111 18 C 6.679403 4.390977 4.277585 3.673322 4.351217 19 C 10.347825 8.952903 8.929076 8.921615 9.276520 20 C 7.381902 5.363301 5.288544 4.937795 5.488809 21 C 8.360707 6.397259 6.525888 6.143976 6.774996 22 C 9.231988 7.472140 7.590713 7.341202 7.891822 23 C 9.231154 7.661785 7.625732 7.539919 7.941509 24 C 8.353588 6.824171 6.600953 6.600314 6.883972 25 C 7.386241 5.631947 5.349000 5.240462 5.573519 26 C 3.311770 2.515201 1.525466 2.537184 2.999010 27 C 3.726358 3.582284 2.535855 3.621213 3.663816 28 C 4.387835 4.717551 3.805883 4.764231 4.654445 29 C 4.697804 5.074805 4.347837 5.118539 5.095034 30 C 4.370286 4.385465 3.844169 4.417123 4.637814 31 C 3.680522 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222075 6.632728 7.633725 33 H 1.080404 2.863027 3.589619 4.877042 5.918833 34 H 4.372595 2.656766 1.930886 2.491876 3.088199 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159117 5.768799 5.885699 4.952570 5.662799 37 H 8.603297 6.548620 6.813785 6.306286 7.047978 38 H 10.065400 8.330700 8.550132 8.270624 8.869502 39 H 8.601456 7.280857 6.943104 7.076742 7.226830 40 H 6.842830 5.148945 4.636364 4.618221 4.802267 41 H 4.011846 3.827208 2.732014 3.865216 3.817211 42 H 5.528083 6.121650 5.430623 6.168658 6.058333 43 H 5.016729 5.061876 4.689567 5.088411 5.348846 44 H 2.727285 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735076 4.180677 46 H 6.067404 4.219745 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297670 6.772066 27 C 4.878536 7.245949 6.567123 10.543411 7.385567 28 C 6.128154 8.532917 7.915706 11.880049 8.763040 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216300 7.963635 12.731314 9.095977 31 C 4.530114 6.858608 6.612028 11.486148 7.766586 32 H 6.769395 7.957503 7.055222 8.848912 7.132050 33 H 5.741950 7.651907 7.229652 11.266962 8.081208 34 H 2.453673 4.203965 3.189468 7.101990 3.792255 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631868 2.673202 3.401298 40 H 3.782029 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789721 6.929755 42 H 7.639267 10.054105 9.632432 13.940125 10.624543 43 H 6.509125 8.770630 8.658552 13.618180 9.865806 44 H 3.392232 5.164231 5.014749 9.866611 6.127693 45 H 2.565419 3.951439 3.545403 8.112935 4.480135 46 H 2.769610 4.794696 4.199923 8.596338 5.102763 47 H 2.685560 4.465644 4.390922 9.442425 5.585127 48 H 3.436812 5.699336 5.407599 10.257424 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076677 9.033578 7.932787 6.724827 27 C 8.709871 9.618345 9.377317 8.163372 7.079397 28 C 10.090006 11.000052 10.736937 9.502255 8.441020 29 C 10.843795 11.852823 11.716164 10.536996 9.395256 30 C 10.318874 11.426595 11.451796 10.367492 9.138370 31 C 8.964744 10.095003 10.179222 9.145862 7.886334 32 H 7.897572 8.335283 8.060456 7.304302 6.809255 33 H 9.087460 10.043649 10.099949 9.205124 8.157497 34 H 5.115470 6.004639 5.847292 4.733860 3.548321 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929030 4.246048 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272977 9.067202 8.694536 7.427784 6.444702 42 H 11.920671 12.919049 12.754171 11.554666 10.434256 43 H 11.041201 12.201029 12.310000 11.272537 10.010950 44 H 7.082598 8.235379 8.546609 7.776904 6.547518 45 H 5.411772 6.506776 6.803247 6.090273 4.907018 46 H 6.456056 7.444782 7.324462 6.170516 4.939509 47 H 6.779982 7.937470 8.092211 7.129677 5.816565 48 H 7.837411 8.941979 8.944487 7.836978 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631286 6.456311 7.219601 7.227896 33 H 3.152499 3.658021 4.063063 4.065654 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043780 4.091858 36 H 7.308862 8.321405 9.603042 10.028557 9.212131 37 H 8.334634 9.148354 10.513982 11.153655 10.504654 38 H 10.052114 10.639393 12.022768 12.845443 12.372768 39 H 8.157768 8.204714 9.491515 10.619043 10.590737 40 H 5.910535 6.148726 7.488530 8.492642 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319627 3.649802 4.730402 5.436790 5.220570 47 H 4.009143 4.725439 5.636446 5.960556 5.409208 48 H 2.672753 3.194922 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990294 4.953291 0.000000 35 H 2.825546 7.126417 4.792964 3.492464 0.000000 36 H 7.857271 8.765713 8.580910 5.244062 5.209953 37 H 9.128956 8.358034 9.264606 5.643361 6.806755 38 H 11.025916 9.087099 10.880700 7.026856 8.932867 39 H 9.444502 7.352809 9.477941 5.018007 8.082227 40 H 7.134399 6.450958 7.574961 2.764744 5.631656 41 H 3.363251 5.289462 4.212898 3.180146 4.519882 42 H 3.383837 8.000965 4.830055 6.932881 6.050256 43 H 2.132238 8.015217 4.114581 6.555060 4.560111 44 H 2.794210 5.157316 2.689426 3.641585 2.568127 45 H 4.096457 4.594618 3.789564 2.556007 3.026349 46 H 4.243847 7.403123 6.244652 2.663198 3.059891 47 H 4.431885 8.588537 6.842332 3.894756 2.516294 48 H 3.073289 7.889846 5.746784 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709065 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822780 10.110549 7.366440 5.468143 42 H 11.089901 12.235971 13.916810 11.595880 9.511472 43 H 9.717337 11.142980 13.115242 11.548800 9.243340 44 H 6.059921 7.092755 9.040054 8.291421 6.109538 45 H 4.859927 5.513375 7.323167 6.660651 4.598758 46 H 5.802611 6.887160 8.469316 6.397205 4.059792 47 H 5.352932 6.961951 8.866391 7.548842 5.158653 48 H 6.692607 8.111359 9.929704 8.104587 5.718515 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965371 4.506811 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491023 6.391100 6.054252 4.763603 4.407403 47 H 4.894165 6.874333 5.987932 4.915780 4.826604 48 H 3.557146 5.135883 4.550699 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798063456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000011 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000000156 -0.000000178 2 9 0.000000261 0.000000592 0.000000292 3 9 0.000000227 0.000000674 0.000000130 4 8 0.000000017 0.000000108 -0.000000030 5 7 0.000000369 0.000000090 0.000000247 6 7 0.000000165 -0.000000143 0.000000563 7 7 0.000000245 0.000000068 0.000000533 8 7 -0.000000157 -0.000000132 -0.000000118 9 7 -0.000000521 -0.000001279 -0.000000651 10 6 0.000000235 -0.000000467 0.000000572 11 6 0.000000240 0.000000036 0.000000732 12 6 0.000000171 -0.000000036 0.000000267 13 6 0.000000039 0.000000287 0.000000139 14 6 0.000000063 0.000000262 -0.000000049 15 6 -0.000000084 0.000000487 -0.000000235 16 6 -0.000000030 0.000000137 -0.000000067 17 6 -0.000000155 -0.000000199 -0.000000276 18 6 -0.000000075 -0.000000242 -0.000000359 19 6 -0.000000304 -0.000001181 -0.000000420 20 6 -0.000000227 -0.000000486 -0.000000300 21 6 -0.000000268 -0.000000605 -0.000000397 22 6 -0.000000306 -0.000000900 -0.000000404 23 6 -0.000000409 -0.000000873 -0.000000463 24 6 -0.000000350 -0.000000692 -0.000000518 25 6 -0.000000287 -0.000000558 -0.000000419 26 6 0.000000120 0.000000426 0.000000154 27 6 0.000000161 0.000000467 0.000000120 28 6 0.000000117 0.000000691 0.000000309 29 6 0.000000291 0.000000837 0.000000235 30 6 0.000000291 0.000000811 0.000000376 31 6 0.000000211 0.000000628 0.000000309 32 1 0.000000303 -0.000000374 0.000000590 33 1 0.000000415 0.000000258 0.000000674 34 1 -0.000000082 -0.000000040 -0.000000070 35 1 0.000000029 0.000000423 0.000000001 36 1 -0.000000179 -0.000000307 -0.000000282 37 1 -0.000000246 -0.000000660 -0.000000298 38 1 -0.000000344 -0.000001041 -0.000000399 39 1 -0.000000331 -0.000000737 -0.000000491 40 1 -0.000000241 -0.000000343 -0.000000353 41 1 0.000000062 0.000000353 0.000000052 42 1 0.000000306 0.000000989 0.000000373 43 1 0.000000327 0.000000945 0.000000430 44 1 0.000000212 0.000000188 0.000000361 45 1 0.000000121 -0.000000020 0.000000229 46 1 -0.000000122 0.000000345 -0.000000328 47 1 -0.000000131 0.000000472 -0.000000374 48 1 -0.000000026 0.000000583 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -3.37D-11 DEPred=-4.97D-11 R= 6.77D-01 Trust test= 6.77D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.62974880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650503D-03 Quartic linear search produced a step of -0.18600. Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 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0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 0.00000 0.00000 -2.95498 D8 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 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-0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.766417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927251 6.670270 2 9 0 -1.999783 10.813992 2.821648 3 9 0 2.357982 9.390875 -0.063537 4 8 0 1.085908 8.421952 4.459196 5 7 0 1.126921 11.192003 5.092797 6 7 0 2.131397 10.913686 5.954357 7 7 0 2.718918 12.602288 4.577017 8 7 0 -0.490008 7.382034 6.489531 9 7 0 3.765255 4.253783 11.995098 10 6 0 3.058267 11.782552 5.605707 11 6 0 1.499069 12.197932 4.282341 12 6 0 -0.103093 10.428067 5.111496 13 6 0 -0.055685 9.191849 4.174606 14 6 0 -1.349057 8.335754 4.370745 15 6 0 -1.361822 7.112867 3.442856 16 6 0 -1.474885 7.878240 5.800908 17 6 0 -2.192350 7.232024 8.032913 18 6 0 -0.872893 7.015625 7.765420 19 6 0 2.983657 4.723246 11.282515 20 6 0 0.122260 6.433587 8.683377 21 6 0 -0.113964 6.374938 10.060927 22 6 0 0.817846 5.813065 10.915498 23 6 0 2.013640 5.304247 10.400056 24 6 0 2.264823 5.365332 9.026990 25 6 0 1.323986 5.926376 8.180231 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173750 9.302385 1.959469 28 6 0 1.274968 9.743793 0.651899 29 6 0 0.308090 10.531848 0.054440 30 6 0 -0.803976 10.887753 0.806875 31 6 0 -0.902307 10.445333 2.112533 32 1 0 4.010766 11.832230 6.114303 33 1 0 0.857157 12.599581 3.511692 34 1 0 0.928654 7.988713 5.319971 35 1 0 -2.207875 8.968111 4.136641 36 1 0 -2.742475 7.007102 8.933751 37 1 0 -1.027076 6.786647 10.475318 38 1 0 0.628464 5.773540 11.981767 39 1 0 3.192759 4.971423 8.629085 40 1 0 1.513674 5.968941 7.115001 41 1 0 1.952159 8.688733 2.391535 42 1 0 0.426744 10.856167 -0.972138 43 1 0 -1.595483 11.502517 0.395469 44 1 0 -0.928329 11.083140 4.832849 45 1 0 -0.246561 10.104534 6.141776 46 1 0 -0.475976 6.499783 3.616241 47 1 0 -2.249468 6.504249 3.627339 48 1 0 -1.371541 7.421346 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475597 3.882948 5.598871 2.841885 0.000000 6 N 5.959723 5.185600 6.211710 3.088251 1.352301 7 N 7.659726 5.342795 5.654926 4.489522 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368202 9 N 9.343159 12.665867 13.182595 9.019000 10.136147 10 C 7.239527 5.854311 6.192806 4.061812 2.083728 11 C 6.630871 4.036197 5.244422 3.802632 1.344331 12 C 4.115613 2.998295 5.823541 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875226 2.438096 3.848374 15 C 3.699386 3.806733 5.596522 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941679 4.272217 17 C 1.718857 6.326521 9.535128 4.993432 5.945021 18 C 2.540488 6.335484 8.796189 4.092161 5.346429 19 C 8.188875 11.555005 12.284589 7.989966 9.143572 20 C 3.985441 7.619113 9.500132 4.767171 6.045174 21 C 4.700883 8.698774 10.849478 6.083531 7.030379 22 C 6.073393 9.922636 11.649547 6.968643 7.932991 23 C 6.759393 10.192994 11.238589 6.773078 7.976148 24 C 6.291683 9.294139 9.942401 5.621166 7.121993 25 C 4.977408 7.978135 9.001756 4.486723 6.107202 26 C 5.270905 2.370839 3.620097 2.358620 3.018033 27 C 6.426839 3.619339 2.345802 2.651700 3.659316 28 C 7.588976 4.071502 1.345110 4.034664 4.673414 29 C 7.831942 3.614321 2.348999 4.945557 5.146972 30 C 6.918257 2.344078 3.605030 4.794922 4.710632 31 C 5.604865 1.357647 4.059144 3.681562 3.682017 32 H 8.023394 6.928570 6.845263 4.787919 3.125689 33 H 6.819199 3.438982 5.032945 4.289834 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217449 35 H 2.844802 2.275914 6.218302 3.354302 4.120775 36 H 2.454510 7.238909 10.613587 6.056399 6.873030 37 H 4.424729 8.703122 11.371372 6.582754 7.281373 38 H 6.770796 10.780614 12.695106 7.988268 8.778731 39 H 7.115422 9.737783 9.787241 5.808007 7.447727 40 H 4.918457 7.365580 7.997118 3.640542 5.614202 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114447 43 H 7.352678 2.554187 4.505509 5.761390 5.438087 44 H 4.186800 2.294643 6.134998 3.358376 2.074482 45 H 3.531358 3.821043 6.767486 2.727202 2.041910 46 H 4.197094 4.643895 5.470877 2.616255 5.173627 47 H 3.436921 4.391510 6.571436 3.936281 5.960084 48 H 4.593323 3.476458 4.882474 3.361004 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430659 6.419187 0.000000 9 N 9.138619 11.216964 7.629187 0.000000 10 C 1.317411 1.358429 5.721534 9.899824 0.000000 11 C 2.201082 1.318472 5.658709 11.301846 2.086848 12 C 2.437045 3.602312 3.365561 10.023467 3.474633 13 C 3.303871 4.414912 2.970344 10.007206 4.296101 14 C 4.611629 5.898668 2.477257 10.047360 5.729751 15 C 5.740770 6.933433 3.180367 10.373144 6.783882 16 C 4.716222 6.434479 1.300155 8.886155 5.985918 17 C 6.047299 8.056271 2.302716 7.749960 7.359865 18 C 5.244100 7.367348 1.381575 6.857869 6.545377 19 C 8.212014 10.349546 6.489084 1.157180 9.059002 20 C 5.617426 7.852242 2.467263 5.384278 6.834004 21 C 6.519647 8.768031 3.729681 4.825832 7.691184 22 C 7.235653 9.480715 4.874560 3.504871 8.297478 23 C 7.158486 9.363045 5.087009 2.591484 8.126836 24 C 6.343745 8.507760 4.253807 3.506637 7.315424 25 C 5.520842 7.713416 2.875410 4.828102 6.628024 26 C 4.036653 4.379927 4.430531 11.347591 4.669416 27 C 4.412767 4.486475 5.193968 11.529013 4.795590 28 C 5.497107 5.065821 6.539953 12.845618 5.645964 29 C 6.187024 5.527433 7.208930 13.926428 6.320150 30 C 5.925677 5.437314 6.684401 13.786361 6.224658 31 C 4.917553 4.882561 5.358349 12.561311 5.447620 32 H 2.097935 2.150607 6.340505 9.595670 1.080922 33 H 3.229944 2.145012 6.156718 12.250615 3.146001 34 H 3.225601 5.004208 1.936113 8.158022 4.360058 35 H 5.091035 6.137952 3.317046 10.938853 6.149104 36 H 6.920463 8.950645 3.344905 7.700855 8.217628 37 H 6.888214 9.090880 4.065640 5.629527 8.084689 38 H 8.062852 10.287474 5.831200 3.485584 9.092102 39 H 6.602360 8.652969 4.894028 3.488954 7.453213 40 H 5.116559 7.203837 2.530373 5.641519 6.201758 41 H 4.204312 4.547544 4.946232 10.732405 4.596312 42 H 7.133406 6.252689 8.281699 14.929378 7.145009 43 H 6.718452 6.108101 7.438955 14.691258 6.991594 44 H 3.263191 3.959251 4.078591 10.952975 4.120611 45 H 2.518836 4.181065 2.755396 9.197137 3.744996 46 H 5.634511 6.954926 3.005721 9.655972 6.660067 47 H 6.637027 7.922930 3.472513 10.548027 7.742511 48 H 6.093251 6.951986 4.187392 11.338411 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976360 2.526768 1.506824 2.481731 17 C 7.235580 4.807740 4.826260 3.916738 4.666112 18 C 6.679398 4.390975 4.277584 3.673322 4.351215 19 C 10.347820 8.952904 8.929076 8.921614 9.276515 20 C 7.381897 5.363301 5.288544 4.937794 5.488805 21 C 8.360693 6.397253 6.525884 6.143975 6.774995 22 C 9.231975 7.472136 7.590709 7.341200 7.891819 23 C 9.231149 7.661786 7.625732 7.539918 7.941504 24 C 8.353591 6.824178 6.600956 6.600314 6.883965 25 C 7.386245 5.631955 5.349004 5.240462 5.573513 26 C 3.311773 2.515201 1.525465 2.537185 2.999012 27 C 3.726361 3.582284 2.535855 3.621213 3.663817 28 C 4.387839 4.717551 3.805883 4.764231 4.654446 29 C 4.697810 5.074805 4.347838 5.118540 5.095036 30 C 4.370292 4.385465 3.844169 4.417123 4.637817 31 C 3.680527 3.103678 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222074 6.632725 7.633722 33 H 1.080404 2.863027 3.589620 4.877045 5.918837 34 H 4.372593 2.656767 1.930886 2.491874 3.088195 35 H 4.918781 2.740788 2.164121 1.091901 2.153851 36 H 8.159107 5.768793 5.885697 4.952570 5.662801 37 H 8.603277 6.548609 6.813778 6.306284 7.047978 38 H 10.065383 8.330692 8.550127 8.270622 8.869501 39 H 8.601465 7.280868 6.943109 7.076742 7.226822 40 H 6.842843 5.148958 4.636372 4.618222 4.802259 41 H 4.011847 3.827209 2.732014 3.865216 3.817211 42 H 5.528089 6.121650 5.430623 6.168659 6.058336 43 H 5.016735 5.061875 4.689567 5.088412 5.348850 44 H 2.727285 1.089852 2.184439 2.817567 4.228837 45 H 3.299551 1.089373 2.176967 2.735075 4.180676 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848255 4.712324 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869732 6.254625 5.764735 10.297670 6.772065 27 C 4.878536 7.245948 6.567122 10.543409 7.385566 28 C 6.128154 8.532916 7.915705 11.880047 8.763038 29 C 6.575905 8.988719 8.556737 12.921617 9.554519 30 C 5.869212 8.216299 7.963634 12.731313 9.095976 31 C 4.530113 6.858606 6.612027 11.486147 7.766585 32 H 6.769388 7.957487 7.055210 8.848899 7.132038 33 H 5.741950 7.651902 7.229650 11.266958 8.081206 34 H 2.453672 4.203963 3.189466 7.101989 3.792254 35 H 2.120112 4.265580 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821018 2.742547 2.723922 4.582049 2.157934 38 H 6.859801 5.067309 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782030 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789719 6.929754 42 H 7.639267 10.054105 9.632432 13.940124 10.624542 43 H 6.509124 8.770628 8.658552 13.618180 9.865806 44 H 3.392233 5.164228 5.014750 9.866614 6.127695 45 H 2.565416 3.951432 3.545401 8.112939 4.480136 46 H 2.769609 4.794696 4.199920 8.596331 5.102758 47 H 2.685560 4.465648 4.390921 9.442420 5.585124 48 H 3.436812 5.699338 5.407598 10.257419 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076674 9.033577 7.932790 6.724830 27 C 8.709867 9.618341 9.377315 8.163374 7.079399 28 C 10.090001 11.000048 10.736935 9.502256 8.441023 29 C 10.843791 11.852820 11.716163 10.536998 9.395259 30 C 10.318870 11.426592 11.451795 10.367494 9.138373 31 C 8.964741 10.095000 10.179222 9.145864 7.886338 32 H 7.897548 8.335259 8.060443 7.304302 6.809255 33 H 9.087449 10.043639 10.099946 9.205128 8.157503 34 H 5.115466 6.004635 5.847292 4.733863 3.548325 35 H 6.797512 8.066114 8.394966 7.543245 6.170641 36 H 2.929032 4.246049 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067197 8.694534 7.427786 6.444705 42 H 11.920667 12.919045 12.754170 11.554668 10.434258 43 H 11.041198 12.201026 12.310000 11.272540 10.010953 44 H 7.082595 8.235377 8.546612 7.776912 6.547526 45 H 5.411766 6.506773 6.803250 6.090282 4.907028 46 H 6.456053 7.444777 7.324455 6.170507 4.939500 47 H 6.779982 7.937469 8.092206 7.129669 5.816557 48 H 7.837409 8.941976 8.944482 7.836971 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631290 6.456317 7.219608 7.227902 33 H 3.152502 3.658022 4.063066 4.065659 3.606349 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308861 8.321403 9.603041 10.028556 9.212130 37 H 8.334628 9.148348 10.513976 11.153649 10.504648 38 H 10.052109 10.639387 12.022762 12.845438 12.372763 39 H 8.157773 8.204719 9.491519 10.619047 10.590742 40 H 5.910542 6.148732 7.488536 8.492648 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980721 4.912099 4.966472 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319629 3.649804 4.730404 5.436794 5.220574 47 H 4.009144 4.725440 5.636447 5.960559 5.409211 48 H 2.672755 3.194922 3.929408 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113542 4.160248 0.000000 34 H 4.435658 4.990290 4.953290 0.000000 35 H 2.825546 7.126417 4.792969 3.492464 0.000000 36 H 7.857269 8.765695 8.580903 5.244059 5.209953 37 H 9.128950 8.358003 9.264590 5.643355 6.806754 38 H 11.025911 9.087069 10.880686 7.026851 8.932867 39 H 9.444507 7.352818 9.477950 5.018012 8.082228 40 H 7.134405 6.450970 7.574974 2.764753 5.631658 41 H 3.363251 5.289464 4.212898 3.180145 4.519881 42 H 3.383837 8.000973 4.830060 6.932881 6.050256 43 H 2.132238 8.015223 4.114589 6.555060 4.560111 44 H 2.794208 5.157317 2.689426 3.641586 2.568130 45 H 4.096456 4.594618 3.789564 2.556011 3.026347 46 H 4.243850 7.403118 6.244654 2.663192 3.059891 47 H 4.431888 8.588533 6.842336 3.894753 2.516294 48 H 3.073293 7.889844 5.746791 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822773 10.110542 7.366445 5.468150 42 H 11.089900 12.235965 13.916805 11.595884 9.511478 43 H 9.717335 11.142974 13.115237 11.548805 9.243345 44 H 6.059918 7.092747 9.040049 8.291433 6.109552 45 H 4.859918 5.513362 7.323161 6.660665 4.598774 46 H 5.802612 6.887158 8.469312 6.397195 4.059781 47 H 5.352936 6.961955 8.866392 7.548831 5.158641 48 H 6.692610 8.111359 9.929702 8.104578 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491023 6.391103 6.054256 4.763604 4.407402 47 H 4.894165 6.874335 5.987935 4.915782 4.826602 48 H 3.557144 5.135886 4.550704 4.420699 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799829810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000056 0.000000019 -0.000000225 2 9 0.000000223 0.000000611 0.000000322 3 9 0.000000161 0.000000690 0.000000178 4 8 -0.000000074 0.000000112 -0.000000002 5 7 0.000000151 0.000000105 0.000000415 6 7 0.000000291 -0.000000315 0.000000342 7 7 0.000000220 0.000000010 0.000000644 8 7 -0.000000094 -0.000000025 -0.000000116 9 7 -0.000000517 -0.000001285 -0.000000630 10 6 0.000000313 -0.000000230 0.000000644 11 6 0.000000394 0.000000039 0.000000508 12 6 0.000000076 0.000000070 0.000000360 13 6 0.000000144 0.000000232 0.000000068 14 6 0.000000032 0.000000291 -0.000000048 15 6 -0.000000055 0.000000455 -0.000000251 16 6 -0.000000140 0.000000153 -0.000000179 17 6 -0.000000115 -0.000000203 -0.000000201 18 6 -0.000000134 -0.000000303 -0.000000262 19 6 -0.000000249 -0.000001208 -0.000000386 20 6 -0.000000211 -0.000000481 -0.000000356 21 6 -0.000000276 -0.000000706 -0.000000406 22 6 -0.000000438 -0.000000894 -0.000000360 23 6 -0.000000414 -0.000000872 -0.000000524 24 6 -0.000000293 -0.000000652 -0.000000566 25 6 -0.000000331 -0.000000418 -0.000000356 26 6 0.000000156 0.000000447 0.000000170 27 6 0.000000083 0.000000484 0.000000142 28 6 0.000000204 0.000000662 0.000000190 29 6 0.000000277 0.000000830 0.000000320 30 6 0.000000268 0.000000825 0.000000354 31 6 0.000000263 0.000000581 0.000000268 32 1 0.000000262 -0.000000394 0.000000570 33 1 0.000000388 0.000000218 0.000000684 34 1 -0.000000016 -0.000000026 -0.000000064 35 1 0.000000072 0.000000410 0.000000020 36 1 -0.000000198 -0.000000317 -0.000000292 37 1 -0.000000267 -0.000000715 -0.000000304 38 1 -0.000000355 -0.000001100 -0.000000416 39 1 -0.000000309 -0.000000686 -0.000000472 40 1 -0.000000220 -0.000000309 -0.000000360 41 1 0.000000069 0.000000338 0.000000053 42 1 0.000000317 0.000000990 0.000000361 43 1 0.000000344 0.000000953 0.000000424 44 1 0.000000238 0.000000182 0.000000392 45 1 0.000000126 -0.000000042 0.000000237 46 1 -0.000000144 0.000000355 -0.000000337 47 1 -0.000000137 0.000000496 -0.000000360 48 1 -0.000000031 0.000000624 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000096 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -3.14D-11 DEPred=-1.77D-12 R= 1.78D+01 Trust test= 1.78D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.93946856D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.672456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927264 6.670284 2 9 0 -1.999759 10.814009 2.821662 3 9 0 2.357975 9.390831 -0.063539 4 8 0 1.085918 8.421946 4.459204 5 7 0 1.126939 11.192032 5.092752 6 7 0 2.131461 10.913734 5.954264 7 7 0 2.718874 12.602368 4.576917 8 7 0 -0.490002 7.382051 6.489555 9 7 0 3.765214 4.253706 11.995109 10 6 0 3.058292 11.782629 5.605582 11 6 0 1.499024 12.197981 4.282291 12 6 0 -0.103060 10.428073 5.111504 13 6 0 -0.055669 9.191852 4.174617 14 6 0 -1.349047 8.335769 4.370766 15 6 0 -1.361825 7.112878 3.442883 16 6 0 -1.474876 7.878261 5.800931 17 6 0 -2.192352 7.232027 8.032927 18 6 0 -0.872893 7.015630 7.765439 19 6 0 2.983625 4.723186 11.282528 20 6 0 0.122253 6.433578 8.683395 21 6 0 -0.114013 6.374842 10.060934 22 6 0 0.817788 5.812952 10.915503 23 6 0 2.013618 5.304207 10.400071 24 6 0 2.264843 5.365382 9.027017 25 6 0 1.324013 5.926439 8.180260 26 6 0 0.064284 9.651570 2.725026 27 6 0 1.173753 9.302366 1.959474 28 6 0 1.274969 9.743765 0.651901 29 6 0 0.308095 10.531826 0.054443 30 6 0 -0.803963 10.887746 0.806882 31 6 0 -0.902291 10.445335 2.112542 32 1 0 4.010812 11.832328 6.114136 33 1 0 0.857066 12.599618 3.511674 34 1 0 0.928663 7.988711 5.319981 35 1 0 -2.207860 8.968132 4.136662 36 1 0 -2.742484 7.007098 8.933758 37 1 0 -1.027155 6.786490 10.475320 38 1 0 0.628372 5.773355 11.981763 39 1 0 3.192806 4.971529 8.629119 40 1 0 1.513735 5.969071 7.115038 41 1 0 1.952158 8.688708 2.391539 42 1 0 0.426747 10.856138 -0.972138 43 1 0 -1.595466 11.502516 0.395476 44 1 0 -0.928317 11.083132 4.832887 45 1 0 -0.246483 10.104542 6.141792 46 1 0 -0.475985 6.499786 3.616269 47 1 0 -2.249477 6.504269 3.627369 48 1 0 -1.371543 7.421353 2.396195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714309 5.416611 0.000000 4 O 4.651225 4.233783 4.797090 0.000000 5 N 5.475633 3.882911 5.598849 2.841908 0.000000 6 N 5.959804 5.185569 6.211642 3.088264 1.352301 7 N 7.659761 5.342719 5.654913 4.489580 2.188467 8 N 2.551626 5.245107 7.422211 2.772586 4.368238 9 N 9.343159 12.665885 13.182616 9.019020 10.136241 10 C 7.239598 5.854257 6.192744 4.061851 2.083728 11 C 6.630883 4.036124 5.244437 3.802682 1.344332 12 C 4.115631 2.998298 5.823542 2.421511 1.448062 13 C 4.044339 2.870778 4.881316 1.406047 2.498450 14 C 2.846417 2.994131 5.875222 2.438094 3.848377 15 C 3.699372 3.806737 5.596515 2.956013 5.055246 16 C 1.735502 4.215467 7.167330 2.941682 4.272240 17 C 1.718857 6.326529 9.535128 4.993441 5.945078 18 C 2.540488 6.335491 8.796192 4.092170 5.346486 19 C 8.188876 11.555021 12.284608 7.989986 9.143663 20 C 3.985441 7.619122 9.500139 4.767184 6.045245 21 C 4.700880 8.698811 10.849510 6.083572 7.030513 22 C 6.073390 9.922671 11.649582 6.968683 7.933126 23 C 6.759394 10.193008 11.238604 6.773096 7.976234 24 C 6.291686 9.294127 9.942390 5.621153 7.122016 25 C 4.977411 7.978118 9.001739 4.486702 6.107209 26 C 5.270907 2.370839 3.620096 2.358619 3.018010 27 C 6.426838 3.619339 2.345802 2.651698 3.659298 28 C 7.588974 4.071502 1.345110 4.034663 4.673388 29 C 7.831940 3.614321 2.348999 4.945555 5.146934 30 C 6.918257 2.344078 3.605030 4.794922 4.710590 31 C 5.604867 1.357648 4.059144 3.681562 3.681981 32 H 8.023484 6.928516 6.845177 4.787955 3.125688 33 H 6.819176 3.438890 5.033010 4.289887 2.133996 34 H 4.132139 4.774889 5.743793 0.976401 3.217485 35 H 2.844802 2.275916 6.218297 3.354300 4.120768 36 H 2.454508 7.238918 10.613587 6.056409 6.873095 37 H 4.424725 8.703180 11.371422 6.582815 7.281549 38 H 6.770792 10.780664 12.695155 7.988321 8.778900 39 H 7.115425 9.737755 9.787210 5.807973 7.447708 40 H 4.918464 7.365538 7.997072 3.640478 5.614140 41 H 6.570811 4.507723 2.585551 2.257603 3.774144 42 H 8.863664 4.503623 2.588884 5.988261 6.114408 43 H 7.352680 2.554187 4.505509 5.761390 5.438042 44 H 4.186777 2.294655 6.135029 3.358377 2.074480 45 H 3.531411 3.821071 6.767475 2.727182 2.041912 46 H 4.197079 4.643901 5.470874 2.616253 5.173639 47 H 3.436900 4.391512 6.571428 3.936279 5.960088 48 H 4.593312 3.476463 4.882463 3.360998 5.266104 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430732 6.419250 0.000000 9 N 9.138760 11.217155 7.629189 0.000000 10 C 1.317412 1.358429 5.721615 9.900024 0.000000 11 C 2.201082 1.318472 5.658747 11.301977 2.086848 12 C 2.437047 3.602312 3.365561 10.023491 3.474634 13 C 3.303870 4.414923 2.970347 10.007224 4.296107 14 C 4.611649 5.898673 2.477258 10.047364 5.729769 15 C 5.740783 6.933443 3.180368 10.373137 6.783899 16 C 4.716278 6.434511 1.300156 8.886157 5.985972 17 C 6.047410 8.056345 2.302716 7.749960 7.359976 18 C 5.244208 7.367435 1.381575 6.857870 6.545493 19 C 8.212153 10.349726 6.489086 1.157180 9.059196 20 C 5.617549 7.852360 2.467263 5.384279 6.834149 21 C 6.519849 8.768225 3.729690 4.825832 7.691414 22 C 7.235855 9.480926 4.874566 3.504871 8.297720 23 C 7.158623 9.363208 5.087011 2.591484 8.127018 24 C 6.343801 8.507849 4.253802 3.506638 7.315521 25 C 5.520882 7.713477 2.875402 4.828103 6.628095 26 C 4.036615 4.379903 4.430534 11.347610 4.669379 27 C 4.412716 4.486470 5.193970 11.529033 4.795550 28 C 5.497042 5.065790 6.539956 12.845639 5.645899 29 C 6.186955 5.527365 7.208932 13.926448 6.320066 30 C 5.925617 5.437230 6.684403 13.786381 6.224576 31 C 4.917507 4.882496 5.358351 12.561330 5.447559 32 H 2.097936 2.150607 6.340602 9.595920 1.080922 33 H 3.229944 2.145012 6.156734 12.250724 3.146000 34 H 3.225647 5.004281 1.936117 8.158040 4.360127 35 H 5.091047 6.137932 3.317047 10.938859 6.149104 36 H 6.920587 8.950728 3.344906 7.700856 8.217752 37 H 6.888464 9.091112 4.065654 5.629526 8.084963 38 H 8.063096 10.287729 5.831210 3.485584 9.092391 39 H 6.602356 8.653014 4.894019 3.488956 7.453252 40 H 5.116510 7.203822 2.530356 5.641518 6.201740 41 H 4.204271 4.547577 4.946234 10.732426 4.596298 42 H 7.133331 6.252613 8.281701 14.929399 7.144915 43 H 6.718391 6.107999 7.438957 14.691277 6.991504 44 H 3.263193 3.959242 4.078562 10.952978 4.120607 45 H 2.518844 4.181065 2.755394 9.197137 3.745001 46 H 5.634531 6.954960 3.005721 9.655962 6.660099 47 H 6.637050 7.922938 3.472515 10.548015 7.742533 48 H 6.093244 6.951976 4.187393 11.338404 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799584 2.545371 1.563387 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459883 2.976362 2.526770 1.506824 2.481729 17 C 7.235621 4.807761 4.826270 3.916737 4.666098 18 C 6.679451 4.390989 4.277593 3.673322 4.351207 19 C 10.347943 8.952927 8.929092 8.921618 9.276508 20 C 7.381974 5.363316 5.288554 4.937795 5.488798 21 C 8.360834 6.397317 6.525923 6.143985 6.774978 22 C 9.232127 7.472195 7.590746 7.341210 7.891804 23 C 9.231260 7.661806 7.625746 7.539921 7.941497 24 C 8.353641 6.824152 6.600942 6.600309 6.883968 25 C 7.386272 5.631918 5.348982 5.240454 5.573518 26 C 3.311761 2.515202 1.525465 2.537183 2.999010 27 C 3.726374 3.582285 2.535854 3.621210 3.663812 28 C 4.387837 4.717553 3.805882 4.764228 4.654441 29 C 4.697774 5.074808 4.347837 5.118538 5.095033 30 C 4.370232 4.385469 3.844170 4.417122 4.637816 31 C 3.680474 3.103682 2.557370 3.122408 3.617492 32 H 3.130246 4.461070 5.222080 6.632749 7.633743 33 H 1.080404 2.863024 3.589630 4.877026 5.918828 34 H 4.372650 2.656766 1.930885 2.491871 3.088190 35 H 4.918752 2.740790 2.164121 1.091901 2.153851 36 H 8.159154 5.768817 5.885707 4.952568 5.662784 37 H 8.603454 6.548709 6.813839 6.306303 7.047957 38 H 10.065571 8.330777 8.550179 8.270636 8.869480 39 H 8.601478 7.280812 6.943076 7.076731 7.226831 40 H 6.842806 5.148871 4.636316 4.618204 4.802277 41 H 4.011891 3.827208 2.732013 3.865212 3.817204 42 H 5.528050 6.121653 5.430622 6.168656 6.058332 43 H 5.016659 5.061880 4.689568 5.088412 5.348850 44 H 2.727274 1.089852 2.184438 2.817547 4.228825 45 H 3.299549 1.089373 2.176967 2.735093 4.180688 46 H 6.067427 4.219745 2.781302 2.168488 1.091173 47 H 6.848250 4.712324 3.512175 2.172051 1.091955 48 H 5.883340 4.245271 2.833545 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718034 3.027717 2.501161 3.716937 1.398887 22 C 5.973329 4.402722 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792798 24 C 5.541452 4.933474 3.763016 2.452834 2.418638 25 C 4.159878 3.753810 2.486928 3.718360 1.398056 26 C 3.869732 6.254631 5.764742 10.297687 6.772074 27 C 4.878535 7.245950 6.567127 10.543428 7.385574 28 C 6.128153 8.532918 7.915710 11.880066 8.763046 29 C 6.575904 8.988721 8.556741 12.921635 9.554526 30 C 5.869212 8.216302 7.963639 12.731331 9.095984 31 C 4.530114 6.858612 6.612033 11.486164 7.766594 32 H 6.769455 7.957624 7.055350 8.849140 7.132214 33 H 5.741939 7.651909 7.229675 11.267058 8.081255 34 H 2.453673 4.203972 3.189476 7.102006 3.792267 35 H 2.120112 4.265581 4.331561 9.799719 5.703172 36 H 3.490038 1.079229 2.204634 6.597068 2.932291 37 H 4.821030 2.742530 2.723923 4.582048 2.157935 38 H 6.859808 5.067298 4.644829 2.671891 3.401659 39 H 6.183445 5.870709 4.631869 2.673203 3.401298 40 H 3.782020 4.021524 2.685945 4.591381 2.147494 41 H 4.901565 7.150114 6.297532 9.789738 6.929762 42 H 7.639265 10.054106 9.632435 13.940142 10.624550 43 H 6.509125 8.770633 8.658557 13.618197 9.865814 44 H 3.392202 5.164209 5.014729 9.866614 6.127680 45 H 2.565436 3.951473 3.545419 8.112938 4.480144 46 H 2.769607 4.794680 4.199910 8.596321 5.102747 47 H 2.685559 4.465627 4.390910 9.442408 5.585114 48 H 3.436810 5.699326 5.407591 10.257412 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409547 2.784007 2.406302 1.384538 0.000000 26 C 8.036435 9.076710 9.033592 7.932777 6.724811 27 C 8.709902 9.618377 9.377330 8.163362 7.079381 28 C 10.090036 11.000083 10.736950 9.502245 8.441005 29 C 10.843825 11.852855 11.716178 10.536986 9.395241 30 C 10.318905 11.426627 11.451810 10.367482 9.138355 31 C 8.964777 10.095036 10.179236 9.145852 7.886320 32 H 7.897820 8.335551 8.060669 7.304429 6.809352 33 H 9.087554 10.043757 10.100032 9.205162 8.157514 34 H 5.115504 6.004672 5.847308 4.733851 3.548304 35 H 6.797525 8.066126 8.394970 7.543239 6.170632 36 H 2.929016 4.246038 5.260268 5.270413 4.274574 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867658 39 H 3.867096 3.402390 2.153469 1.083771 2.146094 40 H 3.390061 3.866813 3.388712 2.141090 1.082824 41 H 8.273008 9.067233 8.694550 7.427774 6.444686 42 H 11.920701 12.919080 12.754185 11.554657 10.434241 43 H 11.041233 12.201061 12.310014 11.272529 10.010936 44 H 7.082624 8.235405 8.546608 7.776867 6.547471 45 H 5.411829 6.506822 6.803251 6.090232 4.906969 46 H 6.456031 7.444756 7.324445 6.170510 4.939506 47 H 6.779949 7.937438 8.092195 7.129680 5.816573 48 H 7.837397 8.941964 8.944476 7.836971 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640643 5.631237 6.456234 7.219508 7.227810 33 H 3.152508 3.658072 4.063108 4.065658 3.606303 34 H 3.200944 3.616457 4.999111 5.880342 5.636884 35 H 2.760878 4.035737 4.987511 5.043776 4.091855 36 H 7.308867 8.321407 9.603043 10.028558 9.212133 37 H 8.334685 9.148402 10.514029 11.153703 10.504704 38 H 10.052160 10.639438 12.022813 12.845489 12.372814 39 H 8.157742 8.204687 9.491488 10.619017 10.590712 40 H 5.910492 6.148681 7.488489 8.492602 8.328140 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734539 3.980745 4.912129 4.966505 4.032661 45 H 3.460642 4.489136 5.708229 6.127474 5.420835 46 H 3.319631 3.649803 4.730404 5.436794 5.220576 47 H 4.009142 4.725434 5.636440 5.960553 5.409207 48 H 2.672751 3.194913 3.929400 4.240287 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486531 0.000000 33 H 3.113493 4.160248 0.000000 34 H 4.435657 4.990363 4.953339 0.000000 35 H 2.825544 7.126424 4.792919 3.492462 0.000000 36 H 7.857274 8.765850 8.580911 5.244070 5.209953 37 H 9.129008 8.358320 9.264724 5.643411 6.806777 38 H 11.025962 9.087414 10.880835 7.026900 8.932884 39 H 9.444477 7.352880 9.477957 5.017980 8.082215 40 H 7.134359 6.450968 7.574932 2.764685 5.631639 41 H 3.363251 5.289436 4.212974 3.180142 4.519877 42 H 3.383837 8.000860 4.830059 6.932879 6.050253 43 H 2.132238 8.015124 4.114515 6.555059 4.560110 44 H 2.794232 5.157314 2.689409 3.641577 2.568110 45 H 4.096471 4.594624 3.789557 2.555990 3.026380 46 H 4.243853 7.403154 6.244671 2.663187 3.059891 47 H 4.431885 8.588565 6.842314 3.894750 2.516292 48 H 3.073292 7.889838 5.746775 3.763159 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316772 0.000000 38 H 4.709047 2.456946 0.000000 39 H 6.282040 4.950820 4.296449 0.000000 40 H 4.743484 4.291362 4.950473 2.471196 0.000000 41 H 8.226063 8.822825 10.110593 7.366412 5.468097 42 H 11.089901 12.236018 13.916856 11.595854 9.511434 43 H 9.717340 11.143030 13.115288 11.548776 9.243304 44 H 6.059901 7.092810 9.040102 8.291365 6.109456 45 H 4.859965 5.513473 7.323238 6.660581 4.598662 46 H 5.802592 6.887130 8.469285 6.397207 4.059806 47 H 5.352911 6.961906 8.866349 7.548857 5.158685 48 H 6.692594 8.111344 9.929686 8.104583 5.718516 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471083 5.965403 4.506837 0.000000 45 H 4.571980 7.185132 6.065825 1.770810 0.000000 46 H 3.491020 6.391104 6.054260 4.763594 4.407403 47 H 4.894159 6.874329 5.987932 4.915762 4.826621 48 H 3.557134 5.135880 4.550705 4.420695 4.742864 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724355 0.0654470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4778165210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000070 -0.000009 0.000016 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3544 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 0.000000112 -0.000000050 2 9 0.000000396 0.000000486 0.000000380 3 9 0.000000319 0.000000645 0.000000062 4 8 0.000000375 -0.000000282 0.000000488 5 7 -0.000000212 0.000000176 0.000000322 6 7 0.000000529 -0.000000054 0.000000597 7 7 0.000000498 -0.000000259 0.000000581 8 7 -0.000000306 -0.000000017 -0.000000484 9 7 -0.000000443 -0.000001266 -0.000000567 10 6 0.000000257 -0.000000358 0.000000744 11 6 0.000000261 0.000000048 0.000000729 12 6 0.000000327 -0.000000274 -0.000000143 13 6 -0.000000171 0.000000588 0.000000236 14 6 -0.000000074 0.000000485 -0.000000008 15 6 -0.000000221 0.000000514 -0.000000177 16 6 0.000000159 -0.000000182 -0.000000146 17 6 -0.000000424 -0.000000213 -0.000000356 18 6 -0.000000112 -0.000000222 -0.000000251 19 6 -0.000000546 -0.000001057 -0.000000721 20 6 -0.000000397 -0.000000457 -0.000000053 21 6 -0.000000361 -0.000000640 -0.000000318 22 6 -0.000000158 -0.000000945 -0.000000412 23 6 -0.000000360 -0.000000916 -0.000000270 24 6 -0.000000374 -0.000000740 -0.000000487 25 6 0.000000106 -0.000000691 -0.000000532 26 6 -0.000000146 0.000000497 0.000000078 27 6 0.000000377 0.000000413 -0.000000088 28 6 0.000000037 0.000000717 0.000000485 29 6 0.000000166 0.000000866 0.000000161 30 6 0.000000437 0.000000780 0.000000257 31 6 0.000000062 0.000000674 0.000000433 32 1 0.000000261 -0.000000389 0.000000562 33 1 0.000000361 0.000000438 0.000000603 34 1 0.000000051 0.000000162 -0.000000290 35 1 0.000000042 0.000000456 0.000000012 36 1 -0.000000074 -0.000000259 -0.000000253 37 1 -0.000000149 -0.000000619 -0.000000296 38 1 -0.000000344 -0.000000967 -0.000000392 39 1 -0.000000338 -0.000000753 -0.000000505 40 1 -0.000000268 -0.000000358 -0.000000350 41 1 0.000000046 0.000000400 0.000000050 42 1 0.000000315 0.000000995 0.000000396 43 1 0.000000302 0.000000936 0.000000489 44 1 0.000000125 0.000000284 0.000000308 45 1 0.000000049 -0.000000150 0.000000175 46 1 -0.000000079 0.000000318 -0.000000367 47 1 -0.000000074 0.000000510 -0.000000372 48 1 -0.000000014 0.000000566 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000127 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= 1.77D-11 DEPred=-6.67D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.63107889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43314 0.56686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 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0.00000 -0.00000 -0.00000 3.14044 D97 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 0.00000 -0.00000 0.00395 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.717382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927248 6.670273 2 9 0 -1.999772 10.814001 2.821657 3 9 0 2.357974 9.390855 -0.063542 4 8 0 1.085914 8.421949 4.459198 5 7 0 1.126932 11.192014 5.092779 6 7 0 2.131429 10.913702 5.954316 7 7 0 2.718905 12.602317 4.576974 8 7 0 -0.490005 7.382043 6.489542 9 7 0 3.765236 4.253754 11.995108 10 6 0 3.058283 11.782578 5.605652 11 6 0 1.499054 12.197952 4.282321 12 6 0 -0.103077 10.428070 5.111499 13 6 0 -0.055677 9.191851 4.174610 14 6 0 -1.349053 8.335762 4.370754 15 6 0 -1.361826 7.112875 3.442865 16 6 0 -1.474881 7.878248 5.800917 17 6 0 -2.192352 7.232018 8.032916 18 6 0 -0.872893 7.015626 7.765428 19 6 0 2.983643 4.723225 11.282525 20 6 0 0.122258 6.433584 8.683385 21 6 0 -0.113989 6.374891 10.060930 22 6 0 0.817817 5.813013 10.915501 23 6 0 2.013631 5.304233 10.400066 24 6 0 2.264836 5.365364 9.027006 25 6 0 1.324002 5.926412 8.180246 26 6 0 0.064277 9.651573 2.725020 27 6 0 1.173750 9.302376 1.959469 28 6 0 1.274964 9.743780 0.651897 29 6 0 0.308088 10.531838 0.054440 30 6 0 -0.803973 10.887750 0.806879 31 6 0 -0.902301 10.445335 2.112538 32 1 0 4.010793 11.832262 6.114228 33 1 0 0.857122 12.599600 3.511688 34 1 0 0.928661 7.988715 5.319976 35 1 0 -2.207868 8.968123 4.136652 36 1 0 -2.742481 7.007090 8.933750 37 1 0 -1.027118 6.786568 10.475317 38 1 0 0.628416 5.773451 11.981766 39 1 0 3.192787 4.971484 8.629106 40 1 0 1.513709 5.969011 7.115021 41 1 0 1.952157 8.688722 2.391534 42 1 0 0.426739 10.856154 -0.972139 43 1 0 -1.595479 11.502518 0.395475 44 1 0 -0.928321 11.083137 4.832865 45 1 0 -0.246526 10.104537 6.141782 46 1 0 -0.475982 6.499787 3.616248 47 1 0 -2.249474 6.504261 3.627351 48 1 0 -1.371547 7.421353 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651224 4.233782 4.797093 0.000000 5 N 5.475619 3.882932 5.598865 2.841895 0.000000 6 N 5.959764 5.185587 6.211683 3.088254 1.352301 7 N 7.659748 5.342763 5.654923 4.489545 2.188467 8 N 2.551626 5.245103 7.422211 2.772583 4.368216 9 N 9.343159 12.665873 13.182611 9.019010 10.136185 10 C 7.239564 5.854288 6.192781 4.061826 2.083729 11 C 6.630883 4.036167 5.244432 3.802653 1.344332 12 C 4.115627 2.998295 5.823542 2.421511 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498450 14 C 2.846418 2.994128 5.875224 2.438096 3.848375 15 C 3.699376 3.806732 5.596517 2.956017 5.055245 16 C 1.735502 4.215465 7.167332 2.941681 4.272228 17 C 1.718857 6.326524 9.535129 4.993438 5.945050 18 C 2.540488 6.335485 8.796192 4.092166 5.346454 19 C 8.188875 11.555010 12.284603 7.989976 9.143608 20 C 3.985441 7.619115 9.500138 4.767178 6.045203 21 C 4.700882 8.698789 10.849496 6.083552 7.030440 22 C 6.073392 9.922651 11.649568 6.968663 7.933052 23 C 6.759394 10.192998 11.238600 6.773088 7.976183 24 C 6.291685 9.294131 9.942400 5.621159 7.121996 25 C 4.977410 7.978125 9.001751 4.486712 6.107197 26 C 5.270908 2.370839 3.620097 2.358620 3.018025 27 C 6.426839 3.619339 2.345802 2.651701 3.659311 28 C 7.588975 4.071502 1.345110 4.034665 4.673406 29 C 7.831941 3.614321 2.348999 4.945557 5.146959 30 C 6.918257 2.344078 3.605030 4.794923 4.710616 31 C 5.604867 1.357647 4.059144 3.681562 3.682003 32 H 8.023440 6.928547 6.845226 4.787930 3.125689 33 H 6.819197 3.438945 5.032979 4.289859 2.133996 34 H 4.132139 4.774888 5.743797 0.976401 3.217461 35 H 2.844802 2.275913 6.218300 3.354302 4.120772 36 H 2.454510 7.238913 10.613588 6.056405 6.873064 37 H 4.424727 8.703148 11.371399 6.582785 7.281456 38 H 6.770794 10.780635 12.695134 7.988295 8.778809 39 H 7.115424 9.737768 9.787230 5.807990 7.447708 40 H 4.918461 7.365558 7.997097 3.640509 5.614163 41 H 6.570814 4.507722 2.585552 2.257605 3.774148 42 H 8.863665 4.503623 2.588884 5.988263 6.114434 43 H 7.352678 2.554187 4.505509 5.761391 5.438069 44 H 4.186798 2.294646 6.135012 3.358376 2.074481 45 H 3.531387 3.821052 6.767482 2.727194 2.041911 46 H 4.197085 4.643894 5.470872 2.616255 5.173632 47 H 3.436905 4.391509 6.571430 3.936281 5.960086 48 H 4.593314 3.476457 4.882468 3.361005 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430687 6.419211 0.000000 9 N 9.138676 11.217042 7.629189 0.000000 10 C 1.317411 1.358429 5.721566 9.899905 0.000000 11 C 2.201082 1.318472 5.658724 11.301900 2.086848 12 C 2.437046 3.602312 3.365559 10.023477 3.474634 13 C 3.303870 4.414916 2.970345 10.007215 4.296103 14 C 4.611637 5.898669 2.477257 10.047363 5.729758 15 C 5.740775 6.933437 3.180371 10.373147 6.783888 16 C 4.716247 6.434494 1.300155 8.886157 5.985942 17 C 6.047351 8.056308 2.302716 7.749960 7.359917 18 C 5.244146 7.367386 1.381576 6.857869 6.545427 19 C 8.212070 10.349619 6.489086 1.157180 9.059080 20 C 5.617477 7.852290 2.467264 5.384279 6.834064 21 C 6.519738 8.768118 3.729686 4.825832 7.691287 22 C 7.235742 9.480808 4.874564 3.504871 8.297584 23 C 7.158541 9.363111 5.087011 2.591484 8.126909 24 C 6.343759 8.507788 4.253806 3.506638 7.315454 25 C 5.520848 7.713432 2.875407 4.828103 6.628043 26 C 4.036637 4.379917 4.430532 11.347602 4.669400 27 C 4.412745 4.486474 5.193969 11.529026 4.795573 28 C 5.497080 5.065810 6.539955 12.845632 5.645937 29 C 6.186996 5.527407 7.208931 13.926440 6.320117 30 C 5.925653 5.437281 6.684400 13.786371 6.224625 31 C 4.917534 4.882535 5.358349 12.561320 5.447595 32 H 2.097936 2.150607 6.340543 9.595771 1.080922 33 H 3.229944 2.145012 6.156724 12.250660 3.146001 34 H 3.225614 5.004233 1.936116 8.158031 4.360080 35 H 5.091039 6.137943 3.317046 10.938856 6.149103 36 H 6.920523 8.950687 3.344906 7.700854 8.217688 37 H 6.888331 9.090989 4.065647 5.629526 8.084816 38 H 8.062963 10.287589 5.831206 3.485584 9.092232 39 H 6.602342 8.652973 4.894025 3.488955 7.453211 40 H 5.116521 7.203814 2.530366 5.641518 6.201731 41 H 4.204294 4.547557 4.946234 10.732419 4.596305 42 H 7.133376 6.252661 8.281699 14.929392 7.144972 43 H 6.718427 6.108060 7.438954 14.691267 6.991558 44 H 3.263193 3.959248 4.078577 10.952975 4.120611 45 H 2.518841 4.181066 2.755393 9.197136 3.745000 46 H 5.634518 6.954939 3.005726 9.655976 6.660078 47 H 6.637036 7.922933 3.472517 10.548027 7.742519 48 H 6.093248 6.951982 4.187395 11.338415 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386065 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976363 2.526770 1.506824 2.481730 17 C 7.235602 4.807753 4.826266 3.916738 4.666105 18 C 6.679421 4.390982 4.277589 3.673322 4.351213 19 C 10.347870 8.952913 8.929084 8.921617 9.276518 20 C 7.381929 5.363307 5.288549 4.937796 5.488806 21 C 8.360757 6.397283 6.525903 6.143980 6.774990 22 C 9.232043 7.472164 7.590727 7.341206 7.891816 23 C 9.231194 7.661794 7.625739 7.539921 7.941506 24 C 8.353605 6.824162 6.600948 6.600313 6.883973 25 C 7.386249 5.631934 5.348993 5.240460 5.573522 26 C 3.311770 2.515201 1.525466 2.537183 2.999010 27 C 3.726369 3.582286 2.535855 3.621212 3.663813 28 C 4.387842 4.717553 3.805883 4.764229 4.654442 29 C 4.697799 5.074807 4.347838 5.118537 5.095031 30 C 4.370270 4.385466 3.844169 4.417121 4.637813 31 C 3.680507 3.103679 2.557369 3.122407 3.617489 32 H 3.130247 4.461070 5.222075 6.632734 7.633729 33 H 1.080404 2.863026 3.589627 4.877039 5.918836 34 H 4.372614 2.656764 1.930886 2.491875 3.088198 35 H 4.918769 2.740788 2.164121 1.091901 2.153851 36 H 8.159133 5.768809 5.885703 4.952569 5.662792 37 H 8.603361 6.548658 6.813808 6.306293 7.047970 38 H 10.065469 8.330733 8.550153 8.270630 8.869495 39 H 8.601459 7.280838 6.943093 7.076739 7.226834 40 H 6.842815 5.148913 4.636344 4.618216 4.802275 41 H 4.011867 3.827209 2.732014 3.865214 3.817208 42 H 5.528077 6.121652 5.430623 6.168656 6.058331 43 H 5.016706 5.061876 4.689567 5.088410 5.348846 44 H 2.727281 1.089852 2.184439 2.817558 4.228831 45 H 3.299551 1.089373 2.176967 2.735081 4.180680 46 H 6.067414 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606431 5.700697 0.000000 20 C 3.598129 2.533382 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254629 5.764739 10.297679 6.772070 27 C 4.878536 7.245950 6.567125 10.543421 7.385571 28 C 6.128154 8.532917 7.915708 11.880059 8.763044 29 C 6.575904 8.988720 8.556739 12.921628 9.554523 30 C 5.869211 8.216300 7.963636 12.731322 9.095980 31 C 4.530113 6.858609 6.612029 11.486155 7.766589 32 H 6.769417 7.957551 7.055270 8.848997 7.132110 33 H 5.741948 7.651910 7.229662 11.267000 8.081227 34 H 2.453675 4.203969 3.189472 7.101998 3.792261 35 H 2.120112 4.265580 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821024 2.742539 2.723922 4.582049 2.157934 38 H 6.859805 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782026 4.021518 2.685945 4.591381 2.147494 41 H 4.901566 7.150115 6.297531 9.789732 6.929760 42 H 7.639265 10.054105 9.632434 13.940135 10.624546 43 H 6.509123 8.770629 8.658553 13.618188 9.865808 44 H 3.392222 5.164225 5.014742 9.866613 6.127688 45 H 2.565425 3.951454 3.545410 8.112937 4.480139 46 H 2.769609 4.794690 4.199919 8.596335 5.102760 47 H 2.685559 4.465635 4.390917 9.442420 5.585122 48 H 3.436811 5.699331 5.407597 10.257423 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036416 9.076692 9.033585 7.932784 6.724821 27 C 8.709886 9.618361 9.377325 8.163370 7.079392 28 C 10.090020 11.000067 10.736945 9.502253 8.441016 29 C 10.843808 11.852838 11.716172 10.536994 9.395251 30 C 10.318887 11.426609 11.451802 10.367489 9.138364 31 C 8.964757 10.095017 10.179229 9.145858 7.886328 32 H 7.897669 8.335387 8.060535 7.304342 6.809283 33 H 9.087498 10.043692 10.099982 9.205137 8.157502 34 H 5.115485 6.004654 5.847300 4.733857 3.548314 35 H 6.797518 8.066119 8.394968 7.543243 6.170637 36 H 2.929023 4.246042 5.260266 5.270406 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272993 9.067218 8.694546 7.427783 6.444698 42 H 11.920684 12.919064 12.754179 11.554665 10.434251 43 H 11.041213 12.201042 12.310006 11.272534 10.010944 44 H 7.082611 8.235391 8.546609 7.776889 6.547498 45 H 5.411796 6.506796 6.803249 6.090256 4.906997 46 H 6.456048 7.444775 7.324459 6.170518 4.939512 47 H 6.779968 7.937457 8.092206 7.129681 5.816571 48 H 7.837406 8.941975 8.944486 7.836979 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640666 5.631266 6.456282 7.219567 7.227864 33 H 3.152509 3.658049 4.063090 4.065666 3.606336 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760879 4.035739 4.987513 5.043777 4.091855 36 H 7.308865 8.321406 9.603042 10.028557 9.212131 37 H 8.334656 9.148376 10.514003 11.153676 10.504674 38 H 10.052135 10.639414 12.022789 12.845464 12.372788 39 H 8.157758 8.204706 9.491507 10.619035 10.590728 40 H 5.910518 6.148708 7.488515 8.492627 8.328163 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980731 4.912112 4.966486 4.032642 45 H 3.460641 4.489142 5.708232 6.127472 5.420827 46 H 3.319627 3.649800 4.730400 5.436789 5.220571 47 H 4.009142 4.725436 5.636442 5.960553 5.409207 48 H 2.672753 3.194918 3.929403 4.240286 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486569 0.000000 33 H 3.113526 4.160248 0.000000 34 H 4.435658 4.990313 4.953310 0.000000 35 H 2.825544 7.126419 4.792950 3.492465 0.000000 36 H 7.857272 8.765768 8.580912 5.244066 5.209953 37 H 9.128977 8.358149 9.264654 5.643383 6.806763 38 H 11.025935 9.087225 10.880755 7.026876 8.932874 39 H 9.444492 7.352823 9.477945 5.017996 8.082223 40 H 7.134382 6.450948 7.574947 2.764719 5.631650 41 H 3.363251 5.289449 4.212934 3.180146 4.519880 42 H 3.383837 8.000927 4.830066 6.932881 6.050253 43 H 2.132238 8.015183 4.114563 6.555060 4.560108 44 H 2.794217 5.157317 2.689419 3.641580 2.568120 45 H 4.096461 4.594623 3.789561 2.555999 3.026358 46 H 4.243848 7.403130 6.244663 2.663197 3.059891 47 H 4.431885 8.588544 6.842330 3.894756 2.516294 48 H 3.073290 7.889841 5.746787 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.709056 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743473 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822801 10.110571 7.366432 5.468125 42 H 11.089900 12.235991 13.916831 11.595872 9.511458 43 H 9.717337 11.142999 13.115260 11.548791 9.243325 44 H 6.059917 7.092780 9.040076 8.291397 6.109503 45 H 4.859943 5.513416 7.323198 6.660622 4.598717 46 H 5.802603 6.887149 8.469306 6.397211 4.059803 47 H 5.352921 6.961932 8.866374 7.548851 5.158670 48 H 6.692601 8.111354 9.929698 8.104590 5.718520 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965383 4.506819 0.000000 45 H 4.571991 7.185130 6.065812 1.770809 0.000000 46 H 3.491020 6.391098 6.054253 4.763599 4.407402 47 H 4.894162 6.874329 5.987931 4.915773 4.826609 48 H 3.557141 5.135879 4.550700 4.420696 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4788671265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000041 0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 22. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000091 0.000000102 -0.000000139 2 9 0.000000222 0.000000611 0.000000303 3 9 0.000000152 0.000000701 0.000000187 4 8 0.000000026 0.000000135 -0.000000072 5 7 0.000000397 0.000000203 0.000000242 6 7 0.000000283 -0.000000404 0.000000556 7 7 -0.000000003 -0.000000035 0.000000597 8 7 -0.000000189 -0.000000097 -0.000000172 9 7 -0.000000557 -0.000001257 -0.000000684 10 6 0.000000112 -0.000000348 0.000000509 11 6 0.000000551 0.000000244 0.000000657 12 6 0.000000065 -0.000000092 0.000000293 13 6 0.000000044 0.000000259 0.000000020 14 6 0.000000019 0.000000242 -0.000000032 15 6 -0.000000021 0.000000514 -0.000000217 16 6 0.000000134 0.000000055 -0.000000023 17 6 -0.000000259 -0.000000211 -0.000000205 18 6 -0.000000042 -0.000000201 -0.000000491 19 6 -0.000000258 -0.000001204 -0.000000379 20 6 -0.000000206 -0.000000527 -0.000000244 21 6 -0.000000268 -0.000000700 -0.000000374 22 6 -0.000000382 -0.000000914 -0.000000477 23 6 -0.000000389 -0.000000879 -0.000000530 24 6 -0.000000298 -0.000000672 -0.000000424 25 6 -0.000000330 -0.000000445 -0.000000403 26 6 0.000000117 0.000000472 0.000000247 27 6 0.000000168 0.000000456 0.000000136 28 6 0.000000188 0.000000656 0.000000189 29 6 0.000000260 0.000000871 0.000000321 30 6 0.000000294 0.000000788 0.000000372 31 6 0.000000246 0.000000656 0.000000239 32 1 0.000000283 -0.000000398 0.000000595 33 1 0.000000383 0.000000222 0.000000699 34 1 -0.000000087 -0.000000085 -0.000000023 35 1 0.000000043 0.000000435 -0.000000003 36 1 -0.000000189 -0.000000287 -0.000000284 37 1 -0.000000262 -0.000000704 -0.000000298 38 1 -0.000000370 -0.000001098 -0.000000406 39 1 -0.000000314 -0.000000677 -0.000000489 40 1 -0.000000213 -0.000000282 -0.000000381 41 1 0.000000081 0.000000335 0.000000049 42 1 0.000000298 0.000000982 0.000000371 43 1 0.000000350 0.000000935 0.000000415 44 1 0.000000207 0.000000265 0.000000332 45 1 0.000000142 -0.000000059 0.000000315 46 1 -0.000000151 0.000000358 -0.000000327 47 1 -0.000000150 0.000000472 -0.000000362 48 1 -0.000000033 0.000000608 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000420 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 0.000000075 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= -2.91D-11 DEPred=-6.72D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.32206346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56388 0.43612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 0.00000 1.88983 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 -0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 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0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00395 -0.00000 0.00000 -0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.672106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927257 6.670276 2 9 0 -1.999767 10.814004 2.821660 3 9 0 2.357970 9.390845 -0.063546 4 8 0 1.085916 8.421946 4.459198 5 7 0 1.126935 11.192017 5.092772 6 7 0 2.131443 10.913701 5.954297 7 7 0 2.718897 12.602332 4.576963 8 7 0 -0.490004 7.382044 6.489544 9 7 0 3.765229 4.253743 11.995110 10 6 0 3.058290 11.782584 5.605630 11 6 0 1.499045 12.197965 4.282321 12 6 0 -0.103071 10.428069 5.111500 13 6 0 -0.055674 9.191850 4.174611 14 6 0 -1.349051 8.335764 4.370756 15 6 0 -1.361826 7.112875 3.442870 16 6 0 -1.474879 7.878251 5.800920 17 6 0 -2.192351 7.232024 8.032919 18 6 0 -0.872893 7.015628 7.765430 19 6 0 2.983637 4.723216 11.282528 20 6 0 0.122256 6.433584 8.683388 21 6 0 -0.114001 6.374869 10.060930 22 6 0 0.817803 5.812988 10.915501 23 6 0 2.013627 5.304228 10.400069 24 6 0 2.264843 5.365380 9.027012 25 6 0 1.324010 5.926431 8.180252 26 6 0 0.064279 9.651571 2.725020 27 6 0 1.173750 9.302372 1.959467 28 6 0 1.274963 9.743774 0.651895 29 6 0 0.308087 10.531833 0.054439 30 6 0 -0.803972 10.887749 0.806880 31 6 0 -0.902298 10.445335 2.112539 32 1 0 4.010805 11.832267 6.114196 33 1 0 0.857102 12.599617 3.511699 34 1 0 0.928663 7.988713 5.319975 35 1 0 -2.207865 8.968126 4.136654 36 1 0 -2.742480 7.007099 8.933753 37 1 0 -1.027137 6.786531 10.475316 38 1 0 0.628394 5.773409 11.981763 39 1 0 3.192801 4.971516 8.629114 40 1 0 1.513725 5.969046 7.115029 41 1 0 1.952157 8.688716 2.391532 42 1 0 0.426737 10.856147 -0.972141 43 1 0 -1.595477 11.502518 0.395476 44 1 0 -0.928318 11.083135 4.832870 45 1 0 -0.246514 10.104535 6.141783 46 1 0 -0.475983 6.499785 3.616253 47 1 0 -2.249476 6.504263 3.627356 48 1 0 -1.371546 7.421352 2.396182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651224 4.233782 4.797093 0.000000 5 N 5.475620 3.882925 5.598865 2.841899 0.000000 6 N 5.959772 5.185580 6.211669 3.088250 1.352302 7 N 7.659748 5.342751 5.654931 4.489557 2.188467 8 N 2.551626 5.245103 7.422212 2.772585 4.368221 9 N 9.343159 12.665875 13.182617 9.019014 10.136198 10 C 7.239570 5.854279 6.192772 4.061829 2.083729 11 C 6.630879 4.036156 5.244448 3.802667 1.344332 12 C 4.115626 2.998294 5.823543 2.421511 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498450 14 C 2.846417 2.994129 5.875223 2.438096 3.848376 15 C 3.699376 3.806734 5.596515 2.956016 5.055246 16 C 1.735502 4.215465 7.167331 2.941682 4.272231 17 C 1.718857 6.326523 9.535129 4.993439 5.945054 18 C 2.540488 6.335485 8.796193 4.092168 5.346460 19 C 8.188876 11.555012 12.284609 7.989980 9.143621 20 C 3.985441 7.619116 9.500141 4.767181 6.045212 21 C 4.700881 8.698796 10.849505 6.083562 7.030464 22 C 6.073391 9.922657 11.649577 6.968673 7.933076 23 C 6.759394 10.193000 11.238605 6.773091 7.976195 24 C 6.291686 9.294126 9.942398 5.621155 7.121992 25 C 4.977412 7.978119 9.001747 4.486706 6.107190 26 C 5.270907 2.370839 3.620097 2.358620 3.018022 27 C 6.426839 3.619339 2.345802 2.651701 3.659310 28 C 7.588974 4.071502 1.345110 4.034665 4.673405 29 C 7.831939 3.614321 2.348999 4.945557 5.146956 30 C 6.918255 2.344078 3.605030 4.794923 4.710611 31 C 5.604865 1.357647 4.059144 3.681562 3.681998 32 H 8.023449 6.928537 6.845211 4.787931 3.125689 33 H 6.819187 3.438934 5.033011 4.289877 2.133996 34 H 4.132140 4.774888 5.743797 0.976400 3.217466 35 H 2.844802 2.275914 6.218298 3.354302 4.120771 36 H 2.454509 7.238911 10.613588 6.056406 6.873067 37 H 4.424725 8.703160 11.371412 6.582800 7.281491 38 H 6.770792 10.780646 12.695147 7.988308 8.778841 39 H 7.115426 9.737759 9.787224 5.807980 7.447694 40 H 4.918464 7.365546 7.997087 3.640492 5.614139 41 H 6.570814 4.507722 2.585551 2.257606 3.774150 42 H 8.863663 4.503623 2.588884 5.988263 6.114431 43 H 7.352676 2.554187 4.505509 5.761391 5.438063 44 H 4.186789 2.294646 6.135017 3.358377 2.074481 45 H 3.531389 3.821055 6.767482 2.727191 2.041912 46 H 4.197085 4.643897 5.470872 2.616254 5.173635 47 H 3.436906 4.391511 6.571428 3.936281 5.960087 48 H 4.593315 3.476461 4.882465 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430697 6.419222 0.000000 9 N 9.138694 11.217070 7.629190 0.000000 10 C 1.317411 1.358429 5.721577 9.899933 0.000000 11 C 2.201083 1.318472 5.658731 11.301919 2.086848 12 C 2.437047 3.602312 3.365559 10.023479 3.474634 13 C 3.303866 4.414920 2.970346 10.007218 4.296102 14 C 4.611637 5.898671 2.477257 10.047364 5.729759 15 C 5.740773 6.933441 3.180370 10.373146 6.783889 16 C 4.716253 6.434498 1.300155 8.886157 5.985948 17 C 6.047364 8.056314 2.302716 7.749960 7.359930 18 C 5.244160 7.367397 1.381576 6.857870 6.545442 19 C 8.212088 10.349645 6.489086 1.157180 9.059107 20 C 5.617493 7.852307 2.467264 5.384279 6.834083 21 C 6.519774 8.768152 3.729688 4.825832 7.691327 22 C 7.235777 9.480844 4.874566 3.504871 8.297626 23 C 7.158559 9.363134 5.087012 2.591484 8.126935 24 C 6.343756 8.507794 4.253805 3.506638 7.315458 25 C 5.520842 7.713433 2.875405 4.828103 6.628042 26 C 4.036627 4.379917 4.430533 11.347605 4.669393 27 C 4.412734 4.486480 5.193971 11.529031 4.795566 28 C 5.497067 5.065813 6.539956 12.845638 5.645927 29 C 6.186984 5.527404 7.208931 13.926445 6.320104 30 C 5.925642 5.437272 6.684401 13.786375 6.224613 31 C 4.917525 4.882527 5.358349 12.561323 5.447585 32 H 2.097936 2.150607 6.340556 9.595806 1.080922 33 H 3.229945 2.145012 6.156730 12.250677 3.146001 34 H 3.225616 5.004246 1.936118 8.158035 4.360088 35 H 5.091040 6.137941 3.317046 10.938857 6.149103 36 H 6.920537 8.950692 3.344906 7.700854 8.217701 37 H 6.888380 9.091033 4.065652 5.629526 8.084869 38 H 8.063009 10.287636 5.831209 3.485584 9.092286 39 H 6.602324 8.652968 4.894023 3.488955 7.453200 40 H 5.116492 7.203797 2.530361 5.641518 6.201709 41 H 4.204283 4.547570 4.946236 10.732425 4.596301 42 H 7.133364 6.252657 8.281700 14.929397 7.144959 43 H 6.718417 6.108048 7.438954 14.691270 6.991545 44 H 3.263195 3.959245 4.078573 10.952975 4.120611 45 H 2.518845 4.181066 2.755391 9.197135 3.745002 46 H 5.634516 6.954948 3.005724 9.655974 6.660081 47 H 6.637036 7.922937 3.472515 10.548025 7.742521 48 H 6.093243 6.951984 4.187394 11.338414 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386071 1.551852 0.000000 14 C 4.799590 2.545370 1.563387 0.000000 15 C 5.894692 3.919094 2.561955 1.535120 0.000000 16 C 5.459880 2.976361 2.526770 1.506824 2.481730 17 C 7.235603 4.807753 4.826267 3.916738 4.666104 18 C 6.679427 4.390982 4.277590 3.673322 4.351212 19 C 10.347888 8.952916 8.929086 8.921618 9.276517 20 C 7.381939 5.363308 5.288550 4.937796 5.488804 21 C 8.360782 6.397297 6.525912 6.143983 6.774987 22 C 9.232069 7.472176 7.590736 7.341208 7.891813 23 C 9.231210 7.661796 7.625742 7.539922 7.941505 24 C 8.353607 6.824153 6.600944 6.600312 6.883975 25 C 7.386247 5.631922 5.348986 5.240458 5.573523 26 C 3.311775 2.515201 1.525466 2.537183 2.999010 27 C 3.726382 3.582286 2.535855 3.621211 3.663813 28 C 4.387853 4.717554 3.805883 4.764228 4.654441 29 C 4.697803 5.074808 4.347837 5.118537 5.095031 30 C 4.370268 4.385467 3.844169 4.417121 4.637813 31 C 3.680503 3.103679 2.557369 3.122407 3.617490 32 H 3.130247 4.461070 5.222073 6.632735 7.633729 33 H 1.080404 2.863026 3.589636 4.877041 5.918844 34 H 4.372626 2.656764 1.930885 2.491875 3.088197 35 H 4.918766 2.740788 2.164121 1.091901 2.153851 36 H 8.159133 5.768807 5.885703 4.952569 5.662791 37 H 8.603394 6.548681 6.813823 6.306298 7.047965 38 H 10.065504 8.330752 8.550165 8.270634 8.869490 39 H 8.601452 7.280821 6.943083 7.076736 7.226837 40 H 6.842798 5.148888 4.636328 4.618211 4.802280 41 H 4.011885 3.827210 2.732014 3.865214 3.817207 42 H 5.528082 6.121653 5.430623 6.168655 6.058330 43 H 5.016699 5.061877 4.689567 5.088409 5.348847 44 H 2.727277 1.089852 2.184438 2.817555 4.228829 45 H 3.299549 1.089373 2.176966 2.735083 4.180680 46 H 6.067423 4.219744 2.781301 2.168488 1.091173 47 H 6.848257 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606431 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718033 3.027719 2.501161 3.716937 1.398887 22 C 5.973328 4.402723 3.771968 2.452172 2.418936 23 C 6.320399 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398057 26 C 3.869732 6.254629 5.764739 10.297683 6.772071 27 C 4.878536 7.245950 6.567127 10.543425 7.385574 28 C 6.128153 8.532917 7.915709 11.880064 8.763046 29 C 6.575903 8.988719 8.556740 12.921632 9.554525 30 C 5.869210 8.216299 7.963636 12.731325 9.095981 31 C 4.530113 6.858608 6.612029 11.486158 7.766590 32 H 6.769425 7.957568 7.055288 8.849030 7.132134 33 H 5.741948 7.651905 7.229664 11.267015 8.081234 34 H 2.453676 4.203971 3.189475 7.102001 3.792264 35 H 2.120112 4.265580 4.331560 9.799718 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821027 2.742533 2.723923 4.582048 2.157935 38 H 6.859807 5.067301 4.644829 2.671892 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782024 4.021522 2.685946 4.591381 2.147494 41 H 4.901567 7.150116 6.297533 9.789737 6.929763 42 H 7.639264 10.054104 9.632434 13.940140 10.624548 43 H 6.509122 8.770628 8.658553 13.618191 9.865809 44 H 3.392216 5.164218 5.014737 9.866612 6.127685 45 H 2.565426 3.951455 3.545409 8.112936 4.480137 46 H 2.769608 4.794688 4.199917 8.596333 5.102757 47 H 2.685559 4.465634 4.390915 9.442418 5.585121 48 H 3.436811 5.699330 5.407596 10.257421 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036425 9.076701 9.033588 7.932780 6.724816 27 C 8.709895 9.618370 9.377329 8.163368 7.079387 28 C 10.090028 11.000076 10.736950 9.502251 8.441012 29 C 10.843817 11.852847 11.716176 10.536991 9.395247 30 C 10.318895 11.426617 11.451805 10.367485 9.138359 31 C 8.964765 10.095025 10.179231 9.145854 7.886323 32 H 7.897716 8.335437 8.060566 7.304348 6.809285 33 H 9.087516 10.043713 10.099995 9.205139 8.157500 34 H 5.115495 6.004663 5.847303 4.733853 3.548308 35 H 6.797521 8.066123 8.394969 7.543241 6.170635 36 H 2.929018 4.246039 5.260267 5.270410 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273002 9.067228 8.694550 7.427781 6.444694 42 H 11.920692 12.919072 12.754183 11.554662 10.434247 43 H 11.041220 12.201049 12.310008 11.272530 10.010939 44 H 7.082618 8.235398 8.546608 7.776877 6.547484 45 H 5.411809 6.506807 6.803248 6.090242 4.906981 46 H 6.456043 7.444770 7.324457 6.170519 4.939514 47 H 6.779961 7.937451 8.092204 7.129685 5.816576 48 H 7.837404 8.941973 8.944485 7.836979 6.554104 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640657 5.631254 6.456266 7.219550 7.227849 33 H 3.152523 3.658075 4.063117 4.065685 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308864 8.321406 9.603042 10.028556 9.212130 37 H 8.334670 9.148390 10.514017 11.153689 10.504687 38 H 10.052147 10.639427 12.022802 12.845476 12.372800 39 H 8.157750 8.204698 9.491500 10.619027 10.590720 40 H 5.910504 6.148696 7.488503 8.492615 8.328151 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734530 3.980735 4.912117 4.966491 4.032647 45 H 3.460641 4.489141 5.708232 6.127473 5.420828 46 H 3.319629 3.649801 4.730401 5.436790 5.220573 47 H 4.009142 4.725435 5.636441 5.960552 5.409206 48 H 2.672753 3.194916 3.929401 4.240285 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486557 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990320 4.953324 0.000000 35 H 2.825543 7.126419 4.792945 3.492465 0.000000 36 H 7.857271 8.765787 8.580905 5.244068 5.209952 37 H 9.128990 8.358210 9.264680 5.643397 6.806769 38 H 11.025947 9.087288 10.880782 7.026888 8.932879 39 H 9.444484 7.352812 9.477940 5.017987 8.082220 40 H 7.134370 6.450925 7.574933 2.764701 5.631646 41 H 3.363251 5.289440 4.212964 3.180146 4.519879 42 H 3.383837 8.000908 4.830085 6.932881 6.050251 43 H 2.132238 8.015167 4.114561 6.555059 4.560107 44 H 2.794220 5.157318 2.689412 3.641579 2.568117 45 H 4.096463 4.594626 3.789558 2.555996 3.026363 46 H 4.243850 7.403131 6.244677 2.663195 3.059891 47 H 4.431885 8.588546 6.842334 3.894755 2.516294 48 H 3.073292 7.889836 5.746797 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316780 0.000000 38 H 4.709050 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743480 4.291363 4.950474 2.471197 0.000000 41 H 8.226064 8.822815 10.110584 7.366424 5.468113 42 H 11.089899 12.236004 13.916844 11.595865 9.511447 43 H 9.717334 11.143012 13.115271 11.548783 9.243313 44 H 6.059909 7.092796 9.040089 8.291379 6.109479 45 H 4.859944 5.513441 7.323215 6.660600 4.598687 46 H 5.802602 6.887143 8.469300 6.397215 4.059810 47 H 5.352920 6.961921 8.866364 7.548859 5.158682 48 H 6.692600 8.111351 9.929695 8.104591 5.718522 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471075 5.965388 4.506823 0.000000 45 H 4.571989 7.185131 6.065814 1.770810 0.000000 46 H 3.491021 6.391099 6.054255 4.763597 4.407401 47 H 4.894161 6.874327 5.987930 4.915770 4.826610 48 H 3.557139 5.135878 4.550701 4.420696 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4785383891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000019 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000000 0.000000025 -0.000000164 2 9 0.000000235 0.000000601 0.000000281 3 9 0.000000153 0.000000722 0.000000188 4 8 -0.000000073 0.000000100 -0.000000069 5 7 0.000000201 -0.000000257 0.000000682 6 7 -0.000000083 -0.000000106 0.000000196 7 7 0.000000714 0.000000045 0.000000796 8 7 -0.000000059 -0.000000082 -0.000000090 9 7 -0.000000495 -0.000001243 -0.000000630 10 6 0.000000148 -0.000000215 0.000000465 11 6 0.000000312 -0.000000119 0.000000657 12 6 0.000000244 0.000000196 0.000000411 13 6 0.000000157 0.000000339 0.000000067 14 6 0.000000032 0.000000215 -0.000000048 15 6 -0.000000040 0.000000467 -0.000000262 16 6 -0.000000101 0.000000126 -0.000000163 17 6 -0.000000127 -0.000000199 -0.000000232 18 6 -0.000000212 -0.000000267 -0.000000265 19 6 -0.000000329 -0.000001198 -0.000000446 20 6 -0.000000218 -0.000000509 -0.000000339 21 6 -0.000000240 -0.000000668 -0.000000369 22 6 -0.000000302 -0.000000828 -0.000000437 23 6 -0.000000400 -0.000000861 -0.000000529 24 6 -0.000000348 -0.000000738 -0.000000456 25 6 -0.000000336 -0.000000519 -0.000000351 26 6 0.000000230 0.000000381 0.000000216 27 6 0.000000127 0.000000470 0.000000149 28 6 0.000000197 0.000000630 0.000000213 29 6 0.000000314 0.000000868 0.000000312 30 6 0.000000266 0.000000823 0.000000306 31 6 0.000000146 0.000000628 0.000000337 32 1 0.000000216 -0.000000382 0.000000572 33 1 0.000000291 0.000000289 0.000000497 34 1 -0.000000064 -0.000000045 -0.000000068 35 1 0.000000061 0.000000440 0.000000000 36 1 -0.000000184 -0.000000291 -0.000000306 37 1 -0.000000230 -0.000000634 -0.000000291 38 1 -0.000000321 -0.000001003 -0.000000419 39 1 -0.000000370 -0.000000752 -0.000000496 40 1 -0.000000259 -0.000000387 -0.000000402 41 1 0.000000061 0.000000354 0.000000044 42 1 0.000000302 0.000000997 0.000000358 43 1 0.000000334 0.000000949 0.000000405 44 1 0.000000251 0.000000210 0.000000352 45 1 0.000000120 -0.000000034 0.000000212 46 1 -0.000000132 0.000000360 -0.000000322 47 1 -0.000000155 0.000000474 -0.000000354 48 1 -0.000000036 0.000000628 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001243 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000076 Search for a local minimum. Step number 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=-2.67D-11 R=-7.83D-01 Trust test=-7.83D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.10786109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50901 0.49099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93257 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.324633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927252 6.670275 2 9 0 -1.999769 10.814003 2.821657 3 9 0 2.357973 9.390848 -0.063543 4 8 0 1.085913 8.421947 4.459198 5 7 0 1.126934 11.192014 5.092776 6 7 0 2.131434 10.913700 5.954309 7 7 0 2.718904 12.602321 4.576971 8 7 0 -0.490005 7.382045 6.489543 9 7 0 3.765236 4.253752 11.995107 10 6 0 3.058286 11.782579 5.605645 11 6 0 1.499052 12.197955 4.282321 12 6 0 -0.103074 10.428069 5.111499 13 6 0 -0.055677 9.191850 4.174611 14 6 0 -1.349053 8.335764 4.370755 15 6 0 -1.361829 7.112876 3.442868 16 6 0 -1.474881 7.878250 5.800919 17 6 0 -2.192352 7.232021 8.032918 18 6 0 -0.872894 7.015627 7.765429 19 6 0 2.983642 4.723223 11.282525 20 6 0 0.122257 6.433584 8.683386 21 6 0 -0.113996 6.374878 10.060929 22 6 0 0.817810 5.812999 10.915500 23 6 0 2.013630 5.304232 10.400066 24 6 0 2.264841 5.365377 9.027007 25 6 0 1.324007 5.926425 8.180249 26 6 0 0.064278 9.651572 2.725020 27 6 0 1.173750 9.302373 1.959468 28 6 0 1.274964 9.743776 0.651897 29 6 0 0.308089 10.531835 0.054440 30 6 0 -0.803971 10.887750 0.806879 31 6 0 -0.902299 10.445335 2.112538 32 1 0 4.010797 11.832263 6.114219 33 1 0 0.857117 12.599604 3.511691 34 1 0 0.928659 7.988712 5.319975 35 1 0 -2.207868 8.968125 4.136654 36 1 0 -2.742481 7.007094 8.933752 37 1 0 -1.027129 6.786545 10.475316 38 1 0 0.628405 5.773426 11.981763 39 1 0 3.192798 4.971508 8.629108 40 1 0 1.513719 5.969035 7.115024 41 1 0 1.952156 8.688717 2.391533 42 1 0 0.426740 10.856150 -0.972140 43 1 0 -1.595476 11.502518 0.395474 44 1 0 -0.928318 11.083138 4.832866 45 1 0 -0.246522 10.104537 6.141783 46 1 0 -0.475986 6.499786 3.616251 47 1 0 -2.249478 6.504263 3.627354 48 1 0 -1.371549 7.421354 2.396181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475620 3.882930 5.598864 2.841896 0.000000 6 N 5.959766 5.185585 6.211678 3.088253 1.352301 7 N 7.659748 5.342760 5.654927 4.489550 2.188467 8 N 2.551626 5.245104 7.422210 2.772583 4.368216 9 N 9.343159 12.665874 13.182609 9.019010 10.136187 10 C 7.239566 5.854285 6.192779 4.061828 2.083728 11 C 6.630882 4.036163 5.244438 3.802658 1.344332 12 C 4.115627 2.998295 5.823542 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994129 5.875224 2.438095 3.848375 15 C 3.699375 3.806733 5.596517 2.956016 5.055245 16 C 1.735502 4.215466 7.167331 2.941681 4.272228 17 C 1.718857 6.326526 9.535129 4.993438 5.945052 18 C 2.540488 6.335486 8.796191 4.092166 5.346456 19 C 8.188876 11.555011 12.284602 7.989976 9.143610 20 C 3.985441 7.619116 9.500137 4.767178 6.045205 21 C 4.700881 8.698795 10.849500 6.083557 7.030452 22 C 6.073391 9.922655 11.649570 6.968667 7.933062 23 C 6.759394 10.192999 11.238599 6.773087 7.976185 24 C 6.291685 9.294127 9.942394 5.621154 7.121988 25 C 4.977411 7.978121 9.001745 4.486706 6.107188 26 C 5.270908 2.370839 3.620097 2.358620 3.018023 27 C 6.426839 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034664 4.673405 29 C 7.831941 3.614321 2.348999 4.945557 5.146957 30 C 6.918258 2.344078 3.605030 4.794922 4.710614 31 C 5.604867 1.357647 4.059144 3.681562 3.682001 32 H 8.023442 6.928544 6.845222 4.787933 3.125689 33 H 6.819194 3.438941 5.032989 4.289864 2.133996 34 H 4.132138 4.774888 5.743796 0.976401 3.217464 35 H 2.844802 2.275914 6.218300 3.354301 4.120771 36 H 2.454509 7.238914 10.613587 6.056405 6.873065 37 H 4.424726 8.703157 11.371406 6.582793 7.281476 38 H 6.770793 10.780643 12.695139 7.988302 8.778825 39 H 7.115425 9.737761 9.787220 5.807981 7.447693 40 H 4.918462 7.365549 7.997087 3.640496 5.614143 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863665 4.503623 2.588884 5.988262 6.114432 43 H 7.352679 2.554187 4.505509 5.761391 5.438067 44 H 4.186797 2.294647 6.135013 3.358377 2.074481 45 H 3.531388 3.821054 6.767482 2.727193 2.041911 46 H 4.197083 4.643895 5.470873 2.616255 5.173633 47 H 3.436904 4.391510 6.571430 3.936281 5.960086 48 H 4.593314 3.476458 4.882468 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430689 6.419214 0.000000 9 N 9.138679 11.217048 7.629189 0.000000 10 C 1.317411 1.358429 5.721569 9.899911 0.000000 11 C 2.201082 1.318472 5.658725 11.301903 2.086848 12 C 2.437046 3.602312 3.365559 10.023476 3.474634 13 C 3.303869 4.414918 2.970345 10.007215 4.296103 14 C 4.611636 5.898670 2.477257 10.047363 5.729758 15 C 5.740774 6.933439 3.180371 10.373147 6.783889 16 C 4.716248 6.434495 1.300155 8.886156 5.985943 17 C 6.047355 8.056310 2.302716 7.749960 7.359921 18 C 5.244150 7.367389 1.381575 6.857870 6.545431 19 C 8.212073 10.349624 6.489085 1.157180 9.059086 20 C 5.617481 7.852295 2.467264 5.384279 6.834069 21 C 6.519754 8.768133 3.729687 4.825832 7.691304 22 C 7.235756 9.480823 4.874564 3.504871 8.297601 23 C 7.158544 9.363116 5.087011 2.591484 8.126915 24 C 6.343750 8.507782 4.253804 3.506638 7.315446 25 C 5.520838 7.713425 2.875405 4.828103 6.628034 26 C 4.036633 4.379918 4.430532 11.347601 4.669398 27 C 4.412741 4.486477 5.193969 11.529025 4.795571 28 C 5.497076 5.065812 6.539955 12.845631 5.645935 29 C 6.186992 5.527407 7.208931 13.926439 6.320113 30 C 5.925649 5.437278 6.684401 13.786371 6.224621 31 C 4.917531 4.882533 5.358349 12.561320 5.447592 32 H 2.097935 2.150607 6.340546 9.595779 1.080922 33 H 3.229944 2.145012 6.156725 12.250663 3.146001 34 H 3.225616 5.004240 1.936115 8.158032 4.360085 35 H 5.091039 6.137942 3.317046 10.938856 6.149103 36 H 6.920527 8.950689 3.344906 7.700855 8.217692 37 H 6.888355 9.091012 4.065650 5.629526 8.084842 38 H 8.062984 10.287611 5.831207 3.485584 9.092256 39 H 6.602324 8.652959 4.894023 3.488955 7.453194 40 H 5.116497 7.203796 2.530362 5.641518 6.201710 41 H 4.204290 4.547563 4.946234 10.732418 4.596305 42 H 7.133372 6.252660 8.281699 14.929391 7.144968 43 H 6.718424 6.108057 7.438955 14.691267 6.991554 44 H 3.263193 3.959246 4.078576 10.952974 4.120609 45 H 2.518842 4.181066 2.755392 9.197135 3.745000 46 H 5.634518 6.954943 3.005726 9.655975 6.660080 47 H 6.637036 7.922935 3.472517 10.548027 7.742520 48 H 6.093246 6.951983 4.187395 11.338414 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386067 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894688 3.919094 2.561955 1.535120 0.000000 16 C 5.459878 2.976362 2.526769 1.506824 2.481730 17 C 7.235603 4.807754 4.826267 3.916738 4.666104 18 C 6.679423 4.390982 4.277589 3.673322 4.351213 19 C 10.347873 8.952913 8.929084 8.921617 9.276518 20 C 7.381931 5.363307 5.288549 4.937796 5.488805 21 C 8.360769 6.397291 6.525908 6.143982 6.774988 22 C 9.232054 7.472170 7.590732 7.341207 7.891814 23 C 9.231197 7.661793 7.625739 7.539921 7.941506 24 C 8.353598 6.824154 6.600944 6.600312 6.883974 25 C 7.386242 5.631925 5.348987 5.240458 5.573523 26 C 3.311771 2.515201 1.525465 2.537184 2.999010 27 C 3.726373 3.582285 2.535855 3.621212 3.663813 28 C 4.387846 4.717553 3.805882 4.764229 4.654442 29 C 4.697800 5.074807 4.347837 5.118538 5.095032 30 C 4.370269 4.385467 3.844169 4.417122 4.637814 31 C 3.680506 3.103679 2.557369 3.122407 3.617490 32 H 3.130246 4.461070 5.222075 6.632734 7.633730 33 H 1.080404 2.863026 3.589629 4.877039 5.918838 34 H 4.372619 2.656765 1.930885 2.491874 3.088196 35 H 4.918768 2.740787 2.164121 1.091901 2.153851 36 H 8.159133 5.768809 5.885703 4.952569 5.662791 37 H 8.603380 6.548672 6.813817 6.306296 7.047967 38 H 10.065486 8.330744 8.550159 8.270632 8.869492 39 H 8.601446 7.280824 6.943085 7.076736 7.226836 40 H 6.842797 5.148895 4.636332 4.618212 4.802278 41 H 4.011873 3.827209 2.732014 3.865214 3.817208 42 H 5.528079 6.121652 5.430623 6.168656 6.058331 43 H 5.016704 5.061877 4.689567 5.088411 5.348847 44 H 2.727278 1.089853 2.184438 2.817557 4.228830 45 H 3.299550 1.089373 2.176967 2.735082 4.180680 46 H 6.067418 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753808 2.486928 3.718360 1.398057 26 C 3.869733 6.254629 5.764739 10.297679 6.772070 27 C 4.878536 7.245950 6.567125 10.543420 7.385571 28 C 6.128153 8.532917 7.915708 11.880058 8.763043 29 C 6.575904 8.988720 8.556739 12.921627 9.554523 30 C 5.869211 8.216301 7.963636 12.731322 9.095980 31 C 4.530114 6.858610 6.612030 11.486155 7.766589 32 H 6.769419 7.957556 7.055275 8.849004 7.132117 33 H 5.741947 7.651909 7.229662 11.267002 8.081228 34 H 2.453673 4.203969 3.189472 7.101998 3.792261 35 H 2.120112 4.265580 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821026 2.742536 2.723923 4.582049 2.157935 38 H 6.859806 5.067302 4.644829 2.671892 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782024 4.021520 2.685945 4.591381 2.147494 41 H 4.901566 7.150114 6.297531 9.789731 6.929760 42 H 7.639265 10.054105 9.632434 13.940135 10.624546 43 H 6.509124 8.770631 8.658554 13.618188 9.865809 44 H 3.392220 5.164224 5.014742 9.866612 6.127688 45 H 2.565425 3.951455 3.545410 8.112936 4.480138 46 H 2.769608 4.794688 4.199918 8.596334 5.102758 47 H 2.685559 4.465634 4.390916 9.442420 5.585122 48 H 3.436811 5.699330 5.407596 10.257422 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036421 9.076696 9.033585 7.932779 6.724816 27 C 8.709890 9.618364 9.377324 8.163365 7.079386 28 C 10.090023 11.000070 10.736944 9.502248 8.441010 29 C 10.843813 11.852841 11.716171 10.536989 9.395246 30 C 10.318891 11.426613 11.451802 10.367484 9.138359 31 C 8.964762 10.095021 10.179229 9.145854 7.886324 32 H 7.897689 8.335407 8.060542 7.304335 6.809275 33 H 9.087507 10.043701 10.099984 9.205131 8.157495 34 H 5.115490 6.004658 5.847300 4.733853 3.548308 35 H 6.797520 8.066121 8.394968 7.543241 6.170636 36 H 2.929020 4.246041 5.260267 5.270409 4.274569 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272996 9.067221 8.694545 7.427778 6.444692 42 H 11.920688 12.919067 12.754179 11.554660 10.434246 43 H 11.041218 12.201046 12.310006 11.272530 10.010940 44 H 7.082617 8.235397 8.546608 7.776881 6.547490 45 H 5.411804 6.506802 6.803248 6.090247 4.906987 46 H 6.456045 7.444771 7.324458 6.170519 4.939514 47 H 6.779964 7.937454 8.092206 7.129685 5.816575 48 H 7.837405 8.941974 8.944485 7.836979 6.554104 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640664 5.631264 6.456278 7.219562 7.227860 33 H 3.152513 3.658057 4.063099 4.065671 3.606337 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308865 8.321406 9.603042 10.028557 9.212132 37 H 8.334664 9.148383 10.514011 11.153684 10.504683 38 H 10.052141 10.639420 12.022795 12.845470 12.372795 39 H 8.157750 8.204696 9.491498 10.619026 10.590720 40 H 5.910507 6.148697 7.488504 8.492617 8.328153 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980732 4.912113 4.966487 4.032644 45 H 3.460641 4.489141 5.708232 6.127472 5.420828 46 H 3.319628 3.649801 4.730401 5.436790 5.220572 47 H 4.009142 4.725436 5.636442 5.960553 5.409207 48 H 2.672753 3.194918 3.929403 4.240286 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486565 0.000000 33 H 3.113526 4.160248 0.000000 34 H 4.435657 4.990318 4.953315 0.000000 35 H 2.825545 7.126418 4.792947 3.492464 0.000000 36 H 7.857272 8.765774 8.580910 5.244066 5.209953 37 H 9.128986 8.358178 9.264670 5.643391 6.806767 38 H 11.025942 9.087252 10.880769 7.026882 8.932877 39 H 9.444485 7.352805 9.477932 5.017988 8.082220 40 H 7.134373 6.450926 7.574931 2.764705 5.631647 41 H 3.363251 5.289448 4.212944 3.180145 4.519880 42 H 3.383837 8.000921 4.830072 6.932881 6.050254 43 H 2.132238 8.015178 4.114562 6.555059 4.560109 44 H 2.794218 5.157317 2.689415 3.641581 2.568119 45 H 4.096462 4.594623 3.789559 2.555999 3.026360 46 H 4.243849 7.403133 6.244667 2.663194 3.059891 47 H 4.431885 8.588546 6.842330 3.894754 2.516294 48 H 3.073291 7.889840 5.746789 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.709053 2.456946 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743477 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822808 10.110576 7.366422 5.468114 42 H 11.089900 12.235999 13.916837 11.595864 9.511448 43 H 9.717338 11.143009 13.115267 11.548783 9.243316 44 H 6.059916 7.092793 9.040085 8.291385 6.109487 45 H 4.859944 5.513432 7.323209 6.660607 4.598698 46 H 5.802601 6.887145 8.469302 6.397214 4.059808 47 H 5.352920 6.961925 8.866369 7.548858 5.158679 48 H 6.692600 8.111352 9.929696 8.104590 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965384 4.506821 0.000000 45 H 4.571991 7.185131 6.065814 1.770810 0.000000 46 H 3.491021 6.391099 6.054254 4.763598 4.407402 47 H 4.894162 6.874329 5.987931 4.915772 4.826609 48 H 3.557141 5.135879 4.550701 4.420696 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4788845962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000010 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3513 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000080 0.000000086 -0.000000145 2 9 0.000000262 0.000000591 0.000000319 3 9 0.000000184 0.000000689 0.000000160 4 8 0.000000016 0.000000058 0.000000066 5 7 0.000000144 -0.000000135 0.000000525 6 7 0.000000132 -0.000000143 0.000000258 7 7 0.000000543 -0.000000040 0.000000762 8 7 -0.000000113 -0.000000094 -0.000000227 9 7 -0.000000398 -0.000001328 -0.000000520 10 6 0.000000337 -0.000000248 0.000000575 11 6 0.000000164 0.000000048 0.000000641 12 6 0.000000262 0.000000180 0.000000254 13 6 0.000000078 0.000000244 0.000000147 14 6 -0.000000017 0.000000316 -0.000000084 15 6 -0.000000117 0.000000442 -0.000000255 16 6 -0.000000101 0.000000091 -0.000000162 17 6 -0.000000166 -0.000000175 -0.000000272 18 6 -0.000000201 -0.000000273 -0.000000224 19 6 -0.000000639 -0.000000988 -0.000000762 20 6 -0.000000255 -0.000000464 -0.000000314 21 6 -0.000000270 -0.000000684 -0.000000292 22 6 -0.000000200 -0.000000950 -0.000000423 23 6 -0.000000301 -0.000000940 -0.000000383 24 6 -0.000000335 -0.000000711 -0.000000357 25 6 -0.000000157 -0.000000553 -0.000000404 26 6 0.000000127 0.000000438 0.000000124 27 6 0.000000139 0.000000479 0.000000109 28 6 0.000000197 0.000000676 0.000000238 29 6 0.000000250 0.000000832 0.000000293 30 6 0.000000294 0.000000827 0.000000325 31 6 0.000000183 0.000000608 0.000000300 32 1 0.000000253 -0.000000408 0.000000567 33 1 0.000000342 0.000000317 0.000000619 34 1 -0.000000011 0.000000007 -0.000000107 35 1 0.000000067 0.000000406 0.000000028 36 1 -0.000000168 -0.000000295 -0.000000290 37 1 -0.000000238 -0.000000669 -0.000000305 38 1 -0.000000355 -0.000001030 -0.000000447 39 1 -0.000000365 -0.000000712 -0.000000501 40 1 -0.000000249 -0.000000351 -0.000000373 41 1 0.000000062 0.000000355 0.000000061 42 1 0.000000316 0.000000993 0.000000363 43 1 0.000000328 0.000000949 0.000000438 44 1 0.000000211 0.000000161 0.000000388 45 1 0.000000092 -0.000000054 0.000000195 46 1 -0.000000108 0.000000343 -0.000000333 47 1 -0.000000112 0.000000501 -0.000000368 48 1 -0.000000027 0.000000609 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001328 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 0.000000228 RMS 0.000000037 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= 1.77D-11 DEPred=-1.32D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.75760864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 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-0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.968177D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927252 6.670272 2 9 0 -1.999769 10.814004 2.821661 3 9 0 2.357969 9.390852 -0.063548 4 8 0 1.085914 8.421944 4.459194 5 7 0 1.126935 11.192009 5.092780 6 7 0 2.131439 10.913685 5.954305 7 7 0 2.718905 12.602318 4.576981 8 7 0 -0.490006 7.382041 6.489540 9 7 0 3.765236 4.253764 11.995112 10 6 0 3.058291 11.782566 5.605645 11 6 0 1.499051 12.197958 4.282332 12 6 0 -0.103074 10.428065 5.111500 13 6 0 -0.055676 9.191848 4.174609 14 6 0 -1.349053 8.335761 4.370752 15 6 0 -1.361827 7.112873 3.442864 16 6 0 -1.474881 7.878247 5.800915 17 6 0 -2.192353 7.232022 8.032916 18 6 0 -0.872894 7.015626 7.765427 19 6 0 2.983642 4.723232 11.282528 20 6 0 0.122256 6.433585 8.683385 21 6 0 -0.113997 6.374881 10.060928 22 6 0 0.817809 5.813004 10.915500 23 6 0 2.013630 5.304238 10.400068 24 6 0 2.264842 5.365381 9.027010 25 6 0 1.324008 5.926427 8.180249 26 6 0 0.064277 9.651572 2.725019 27 6 0 1.173748 9.302374 1.959465 28 6 0 1.274961 9.743779 0.651894 29 6 0 0.308085 10.531839 0.054440 30 6 0 -0.803974 10.887753 0.806881 31 6 0 -0.902300 10.445337 2.112539 32 1 0 4.010805 11.832242 6.114214 33 1 0 0.857113 12.599616 3.511710 34 1 0 0.928662 7.988710 5.319972 35 1 0 -2.207868 8.968122 4.136650 36 1 0 -2.742481 7.007098 8.933750 37 1 0 -1.027131 6.786547 10.475314 38 1 0 0.628403 5.773434 11.981764 39 1 0 3.192799 4.971513 8.629112 40 1 0 1.513720 5.969034 7.115025 41 1 0 1.952155 8.688718 2.391529 42 1 0 0.426735 10.856155 -0.972140 43 1 0 -1.595480 11.502523 0.395478 44 1 0 -0.928318 11.083134 4.832868 45 1 0 -0.246523 10.104530 6.141782 46 1 0 -0.475983 6.499784 3.616247 47 1 0 -2.249476 6.504260 3.627349 48 1 0 -1.371547 7.421351 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651224 4.233781 4.797093 0.000000 5 N 5.475616 3.882930 5.598868 2.841896 0.000000 6 N 5.959763 5.185584 6.211674 3.088245 1.352301 7 N 7.659744 5.342761 5.654935 4.489551 2.188467 8 N 2.551626 5.245102 7.422212 2.772584 4.368214 9 N 9.343159 12.665869 13.182615 9.019010 10.136176 10 C 7.239562 5.854285 6.192777 4.061822 2.083729 11 C 6.630878 4.036166 5.244450 3.802663 1.344332 12 C 4.115624 2.998294 5.823544 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498450 14 C 2.846418 2.994129 5.875223 2.438096 3.848376 15 C 3.699378 3.806735 5.596516 2.956015 5.055245 16 C 1.735502 4.215464 7.167332 2.941682 4.272227 17 C 1.718857 6.326521 9.535129 4.993439 5.945046 18 C 2.540488 6.335483 8.796193 4.092167 5.346450 19 C 8.188876 11.555006 12.284607 7.989977 9.143600 20 C 3.985441 7.619113 9.500141 4.767179 6.045199 21 C 4.700881 8.698790 10.849503 6.083558 7.030444 22 C 6.073391 9.922650 11.649575 6.968668 7.933053 23 C 6.759394 10.192995 11.238604 6.773088 7.976176 24 C 6.291686 9.294125 9.942400 5.621155 7.121980 25 C 4.977412 7.978119 9.001750 4.486708 6.107181 26 C 5.270907 2.370839 3.620097 2.358620 3.018025 27 C 6.426839 3.619339 2.345802 2.651701 3.659313 28 C 7.588974 4.071502 1.345110 4.034665 4.673409 29 C 7.831939 3.614321 2.348999 4.945557 5.146961 30 C 6.918254 2.344078 3.605030 4.794923 4.710617 31 C 5.604864 1.357647 4.059144 3.681562 3.682003 32 H 8.023439 6.928543 6.845217 4.787924 3.125689 33 H 6.819190 3.438946 5.033011 4.289874 2.133997 34 H 4.132141 4.774887 5.743797 0.976400 3.217461 35 H 2.844802 2.275914 6.218298 3.354302 4.120772 36 H 2.454509 7.238909 10.613588 6.056406 6.873058 37 H 4.424726 8.703151 11.371408 6.582794 7.281468 38 H 6.770792 10.780637 12.695142 7.988302 8.778815 39 H 7.115426 9.737759 9.787228 5.807982 7.447685 40 H 4.918464 7.365549 7.997093 3.640497 5.614138 41 H 6.570814 4.507722 2.585552 2.257606 3.774150 42 H 8.863663 4.503623 2.588884 5.988263 6.114436 43 H 7.352675 2.554187 4.505509 5.761391 5.438070 44 H 4.186792 2.294645 6.135013 3.358377 2.074481 45 H 3.531383 3.821051 6.767484 2.727194 2.041912 46 H 4.197086 4.643898 5.470873 2.616253 5.173632 47 H 3.436908 4.391513 6.571429 3.936280 5.960086 48 H 4.593316 3.476463 4.882465 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430684 6.419212 0.000000 9 N 9.138664 11.217034 7.629189 0.000000 10 C 1.317411 1.358429 5.721564 9.899894 0.000000 11 C 2.201082 1.318472 5.658724 11.301892 2.086848 12 C 2.437046 3.602312 3.365557 10.023469 3.474634 13 C 3.303864 4.414919 2.970345 10.007213 4.296100 14 C 4.611633 5.898672 2.477257 10.047363 5.729756 15 C 5.740768 6.933441 3.180371 10.373149 6.783885 16 C 4.716244 6.434494 1.300155 8.886157 5.985941 17 C 6.047350 8.056303 2.302716 7.749960 7.359915 18 C 5.244143 7.367383 1.381576 6.857870 6.545425 19 C 8.212059 10.349611 6.489086 1.157180 9.059070 20 C 5.617472 7.852287 2.467264 5.384278 6.834060 21 C 6.519745 8.768124 3.729688 4.825832 7.691295 22 C 7.235747 9.480812 4.874565 3.504870 8.297589 23 C 7.158532 9.363105 5.087011 2.591483 8.126902 24 C 6.343736 8.507773 4.253805 3.506637 7.315433 25 C 5.520826 7.713418 2.875406 4.828102 6.628023 26 C 4.036629 4.379922 4.430532 11.347601 4.669396 27 C 4.412736 4.486483 5.193971 11.529028 4.795569 28 C 5.497072 5.065819 6.539956 12.845635 5.645934 29 C 6.186990 5.527415 7.208931 13.926442 6.320114 30 C 5.925648 5.437285 6.684400 13.786370 6.224622 31 C 4.917529 4.882537 5.358349 12.561318 5.447591 32 H 2.097935 2.150607 6.340540 9.595759 1.080922 33 H 3.229944 2.145012 6.156727 12.250654 3.146001 34 H 3.225606 5.004237 1.936118 8.158031 4.360077 35 H 5.091038 6.137944 3.317046 10.938856 6.149103 36 H 6.920521 8.950680 3.344906 7.700855 8.217684 37 H 6.888349 9.091002 4.065650 5.629526 8.084835 38 H 8.062974 10.287598 5.831207 3.485584 9.092245 39 H 6.602309 8.652950 4.894023 3.488955 7.453180 40 H 5.116485 7.203791 2.530363 5.641518 6.201699 41 H 4.204284 4.547568 4.946236 10.732422 4.596300 42 H 7.133370 6.252669 8.281700 14.929393 7.144969 43 H 6.718423 6.108063 7.438953 14.691265 6.991555 44 H 3.263195 3.959246 4.078574 10.952966 4.120611 45 H 2.518845 4.181066 2.755388 9.197127 3.745002 46 H 5.634509 6.954944 3.005726 9.655979 6.660074 47 H 6.637030 7.922937 3.472517 10.548031 7.742516 48 H 6.093241 6.951987 4.187395 11.338417 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386071 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894694 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976361 2.526769 1.506824 2.481730 17 C 7.235596 4.807749 4.826265 3.916738 4.666106 18 C 6.679418 4.390978 4.277588 3.673322 4.351214 19 C 10.347863 8.952906 8.929082 8.921617 9.276520 20 C 7.381925 5.363302 5.288548 4.937796 5.488807 21 C 8.360761 6.397286 6.525907 6.143982 6.774990 22 C 9.232044 7.472164 7.590730 7.341207 7.891817 23 C 9.231188 7.661787 7.625738 7.539921 7.941508 24 C 8.353592 6.824149 6.600943 6.600312 6.883977 25 C 7.386237 5.631921 5.348987 5.240459 5.573525 26 C 3.311779 2.515201 1.525466 2.537183 2.999011 27 C 3.726384 3.582286 2.535855 3.621211 3.663813 28 C 4.387857 4.717554 3.805883 4.764228 4.654442 29 C 4.697811 5.074808 4.347838 5.118537 5.095032 30 C 4.370278 4.385467 3.844169 4.417121 4.637815 31 C 3.680512 3.103679 2.557369 3.122407 3.617491 32 H 3.130247 4.461070 5.222070 6.632731 7.633723 33 H 1.080404 2.863026 3.589638 4.877047 5.918849 34 H 4.372620 2.656763 1.930885 2.491876 3.088197 35 H 4.918771 2.740789 2.164121 1.091901 2.153851 36 H 8.159125 5.768803 5.885702 4.952569 5.662794 37 H 8.603370 6.548667 6.813816 6.306296 7.047969 38 H 10.065475 8.330737 8.550157 8.270632 8.869494 39 H 8.601441 7.280820 6.943084 7.076737 7.226839 40 H 6.842795 5.148892 4.636333 4.618213 4.802281 41 H 4.011883 3.827210 2.732014 3.865214 3.817207 42 H 5.528090 6.121653 5.430623 6.168655 6.058331 43 H 5.016711 5.061877 4.689567 5.088409 5.348848 44 H 2.727277 1.089852 2.184438 2.817558 4.228831 45 H 3.299549 1.089373 2.176966 2.735080 4.180679 46 H 6.067422 4.219743 2.781301 2.168488 1.091173 47 H 6.848259 4.712323 3.512176 2.172051 1.091955 48 H 5.883357 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452171 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486929 3.718359 1.398057 26 C 3.869732 6.254628 5.764738 10.297679 6.772070 27 C 4.878536 7.245950 6.567127 10.543423 7.385573 28 C 6.128153 8.532917 7.915709 11.880062 8.763045 29 C 6.575903 8.988718 8.556739 12.921629 9.554524 30 C 5.869210 8.216298 7.963635 12.731321 9.095979 31 C 4.530112 6.858607 6.612028 11.486153 7.766588 32 H 6.769415 7.957550 7.055268 8.848986 7.132106 33 H 5.741949 7.651902 7.229659 11.266994 8.081224 34 H 2.453676 4.203971 3.189474 7.101998 3.792262 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821026 2.742535 2.723923 4.582048 2.157935 38 H 6.859806 5.067302 4.644829 2.671891 3.401659 39 H 6.183449 5.870708 4.631869 2.673202 3.401299 40 H 3.782025 4.021521 2.685946 4.591381 2.147494 41 H 4.901567 7.150116 6.297533 9.789735 6.929763 42 H 7.639265 10.054103 9.632433 13.940137 10.624547 43 H 6.509122 8.770626 8.658551 13.618186 9.865807 44 H 3.392219 5.164218 5.014737 9.866605 6.127682 45 H 2.565422 3.951448 3.545404 8.112928 4.480132 46 H 2.769609 4.794691 4.199920 8.596337 5.102761 47 H 2.685559 4.465638 4.390918 9.442423 5.585124 48 H 3.436812 5.699332 5.407597 10.257424 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036420 9.076695 9.033585 7.932780 6.724817 27 C 8.709891 9.618366 9.377327 8.163369 7.079389 28 C 10.090025 11.000073 10.736948 9.502252 8.441014 29 C 10.843812 11.852842 11.716173 10.536992 9.395249 30 C 10.318889 11.426612 11.451802 10.367485 9.138360 31 C 8.964760 10.095019 10.179227 9.145854 7.886324 32 H 7.897679 8.335394 8.060526 7.304318 6.809261 33 H 9.087499 10.043692 10.099977 9.205128 8.157494 34 H 5.115491 6.004659 5.847300 4.733853 3.548309 35 H 6.797519 8.066121 8.394968 7.543241 6.170636 36 H 2.929020 4.246040 5.260267 5.270409 4.274570 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272999 9.067225 8.694549 7.427782 6.444696 42 H 11.920688 12.919068 12.754181 11.554663 10.434249 43 H 11.041215 12.201043 12.310005 11.272530 10.010940 44 H 7.082611 8.235390 8.546602 7.776875 6.547485 45 H 5.411797 6.506795 6.803241 6.090240 4.906981 46 H 6.456048 7.444774 7.324461 6.170522 4.939517 47 H 6.779967 7.937457 8.092209 7.129688 5.816578 48 H 7.837407 8.941976 8.944487 7.836981 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640660 5.631257 6.456273 7.219560 7.227859 33 H 3.152528 3.658077 4.063121 4.065692 3.606354 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760878 4.035738 4.987511 5.043775 4.091853 36 H 7.308863 8.321406 9.603042 10.028555 9.212128 37 H 8.334663 9.148384 10.514011 11.153683 10.504680 38 H 10.052140 10.639422 12.022796 12.845469 12.372792 39 H 8.157752 8.204701 9.491503 10.619030 10.590722 40 H 5.910509 6.148702 7.488509 8.492621 8.328156 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980732 4.912113 4.966488 4.032643 45 H 3.460641 4.489142 5.708233 6.127473 5.420827 46 H 3.319629 3.649802 4.730401 5.436791 5.220574 47 H 4.009143 4.725436 5.636441 5.960553 5.409208 48 H 2.672754 3.194917 3.929402 4.240286 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486563 0.000000 33 H 3.113540 4.160248 0.000000 34 H 4.435658 4.990307 4.953320 0.000000 35 H 2.825543 7.126418 4.792953 3.492465 0.000000 36 H 7.857269 8.765767 8.580901 5.244068 5.209952 37 H 9.128983 8.358171 9.264660 5.643392 6.806766 38 H 11.025939 9.087240 10.880757 7.026882 8.932876 39 H 9.444485 7.352785 9.477932 5.017988 8.082221 40 H 7.134374 6.450912 7.574934 2.764706 5.631648 41 H 3.363251 5.289439 4.212962 3.180146 4.519879 42 H 3.383837 8.000920 4.830093 6.932881 6.050251 43 H 2.132238 8.015178 4.114575 6.555059 4.560106 44 H 2.794218 5.157319 2.689412 3.641580 2.568121 45 H 4.096461 4.594626 3.789557 2.555998 3.026359 46 H 4.243851 7.403122 6.244680 2.663195 3.059891 47 H 4.431886 8.588539 6.842341 3.894756 2.516294 48 H 3.073293 7.889833 5.746805 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.709052 2.456946 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743478 4.291363 4.950474 2.471197 0.000000 41 H 8.226064 8.822811 10.110579 7.366428 5.468119 42 H 11.089898 12.235998 13.916837 11.595869 9.511452 43 H 9.717333 11.143004 13.115263 11.548785 9.243318 44 H 6.059909 7.092786 9.040078 8.291380 6.109484 45 H 4.859936 5.513425 7.323201 6.660601 4.598693 46 H 5.802605 6.887147 8.469305 6.397217 4.059810 47 H 5.352924 6.961928 8.866371 7.548861 5.158681 48 H 6.692603 8.111353 9.929698 8.104593 5.718524 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471073 5.965384 4.506820 0.000000 45 H 4.571992 7.185131 6.065812 1.770809 0.000000 46 H 3.491021 6.391101 6.054256 4.763599 4.407400 47 H 4.894161 6.874329 5.987932 4.915773 4.826608 48 H 3.557139 5.135879 4.550703 4.420698 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789991559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000004 0.000000031 -0.000000181 2 9 0.000000201 0.000000607 0.000000280 3 9 0.000000142 0.000000718 0.000000206 4 8 -0.000000071 0.000000155 -0.000000142 5 7 0.000000454 -0.000000047 0.000000455 6 7 -0.000000033 -0.000000176 0.000000462 7 7 0.000000379 -0.000000084 0.000000622 8 7 -0.000000044 -0.000000107 -0.000000094 9 7 -0.000000530 -0.000001251 -0.000000677 10 6 0.000000162 -0.000000219 0.000000546 11 6 0.000000329 0.000000052 0.000000541 12 6 0.000000135 0.000000109 0.000000418 13 6 0.000000156 0.000000212 0.000000037 14 6 0.000000034 0.000000227 -0.000000044 15 6 -0.000000006 0.000000469 -0.000000256 16 6 -0.000000080 0.000000151 -0.000000114 17 6 -0.000000143 -0.000000232 -0.000000211 18 6 -0.000000165 -0.000000219 -0.000000315 19 6 -0.000000226 -0.000001241 -0.000000328 20 6 -0.000000188 -0.000000520 -0.000000344 21 6 -0.000000245 -0.000000652 -0.000000383 22 6 -0.000000396 -0.000000823 -0.000000432 23 6 -0.000000399 -0.000000871 -0.000000569 24 6 -0.000000316 -0.000000726 -0.000000490 25 6 -0.000000407 -0.000000469 -0.000000360 26 6 0.000000220 0.000000430 0.000000239 27 6 0.000000101 0.000000478 0.000000182 28 6 0.000000215 0.000000639 0.000000157 29 6 0.000000302 0.000000865 0.000000339 30 6 0.000000241 0.000000808 0.000000357 31 6 0.000000223 0.000000642 0.000000274 32 1 0.000000244 -0.000000376 0.000000612 33 1 0.000000376 0.000000197 0.000000591 34 1 -0.000000089 -0.000000057 -0.000000017 35 1 0.000000055 0.000000433 0.000000003 36 1 -0.000000210 -0.000000302 -0.000000304 37 1 -0.000000241 -0.000000654 -0.000000297 38 1 -0.000000332 -0.000001033 -0.000000404 39 1 -0.000000352 -0.000000741 -0.000000498 40 1 -0.000000242 -0.000000364 -0.000000398 41 1 0.000000079 0.000000339 0.000000049 42 1 0.000000301 0.000000993 0.000000360 43 1 0.000000350 0.000000937 0.000000401 44 1 0.000000246 0.000000233 0.000000337 45 1 0.000000132 -0.000000042 0.000000258 46 1 -0.000000155 0.000000368 -0.000000322 47 1 -0.000000163 0.000000478 -0.000000352 48 1 -0.000000038 0.000000634 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000415 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 0.000000066 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= -4.09D-12 DEPred=-2.97D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.16392471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 0.00000 0.00000 0.00000 0.00000 1.25200 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85722 D7 -2.95498 -0.00000 0.00000 0.00000 0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11394 -0.00000 0.00000 0.00000 0.00000 -3.11393 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56986 -0.00000 0.00000 -0.00003 -0.00003 -1.56989 D15 2.57077 -0.00000 0.00000 -0.00003 -0.00003 2.57073 D16 0.53020 -0.00000 0.00000 -0.00003 -0.00003 0.53017 D17 1.53870 -0.00000 0.00000 -0.00004 -0.00004 1.53866 D18 -0.60386 -0.00000 0.00000 -0.00004 -0.00004 -0.60389 D19 -2.64442 -0.00000 0.00000 -0.00004 -0.00004 -2.64446 D20 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D21 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13530 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12027 0.00000 0.00000 -0.00000 -0.00000 -3.12027 D28 0.01261 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.523267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976149 7.927233 6.670268 2 9 0 -1.999785 10.813993 2.821643 3 9 0 2.357980 9.390865 -0.063537 4 8 0 1.085905 8.421956 4.459199 5 7 0 1.126926 11.192003 5.092797 6 7 0 2.131390 10.913692 5.954373 7 7 0 2.718938 12.602270 4.577015 8 7 0 -0.490007 7.382046 6.489536 9 7 0 3.765261 4.253784 11.995094 10 6 0 3.058269 11.782547 5.605722 11 6 0 1.499091 12.197918 4.282331 12 6 0 -0.103094 10.428075 5.111492 13 6 0 -0.055688 9.191854 4.174607 14 6 0 -1.349061 8.335763 4.370750 15 6 0 -1.361834 7.112878 3.442857 16 6 0 -1.474886 7.878244 5.800912 17 6 0 -2.192353 7.232007 8.032911 18 6 0 -0.872893 7.015625 7.765421 19 6 0 2.983663 4.723249 11.282513 20 6 0 0.122263 6.433589 8.683378 21 6 0 -0.113969 6.374923 10.060926 22 6 0 0.817842 5.813051 10.915496 23 6 0 2.013645 5.304251 10.400055 24 6 0 2.264834 5.365355 9.026991 25 6 0 1.323996 5.926398 8.180233 26 6 0 0.064270 9.651574 2.725016 27 6 0 1.173747 9.302382 1.959469 28 6 0 1.274965 9.743786 0.651898 29 6 0 0.308088 10.531839 0.054437 30 6 0 -0.803978 10.887747 0.806871 31 6 0 -0.902309 10.445332 2.112530 32 1 0 4.010762 11.832227 6.114330 33 1 0 0.857191 12.599558 3.511667 34 1 0 0.928651 7.988722 5.319976 35 1 0 -2.207878 8.968124 4.136651 36 1 0 -2.742480 7.007073 8.933744 37 1 0 -1.027088 6.786618 10.475316 38 1 0 0.628455 5.773510 11.981763 39 1 0 3.192777 4.971460 8.629087 40 1 0 1.513690 5.968977 7.115004 41 1 0 1.952156 8.688731 2.391538 42 1 0 0.426742 10.856155 -0.972142 43 1 0 -1.595485 11.502510 0.395462 44 1 0 -0.928323 11.083153 4.832839 45 1 0 -0.246568 10.104547 6.141774 46 1 0 -0.475988 6.499792 3.616235 47 1 0 -2.249481 6.504261 3.627344 48 1 0 -1.371560 7.421360 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909030 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651221 4.233781 4.797092 0.000000 5 N 5.475615 3.882956 5.598872 2.841881 0.000000 6 N 5.959731 5.185609 6.211729 3.088258 1.352301 7 N 7.659745 5.342810 5.654921 4.489510 2.188467 8 N 2.551626 5.245105 7.422206 2.772576 4.368194 9 N 9.343158 12.665871 13.182588 9.018998 10.136143 10 C 7.239538 5.854323 6.192822 4.061811 2.083728 11 C 6.630895 4.036209 5.244406 3.802616 1.344331 12 C 4.115633 2.998296 5.823540 2.421512 1.448062 13 C 4.044340 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994127 5.875227 2.438096 3.848373 15 C 3.699373 3.806722 5.596520 2.956021 5.055243 16 C 1.735502 4.215469 7.167331 2.941678 4.272218 17 C 1.718857 6.326532 9.535127 4.993433 5.945036 18 C 2.540487 6.335489 8.796186 4.092159 5.346431 19 C 8.188875 11.555009 12.284582 7.989965 9.143568 20 C 3.985440 7.619117 9.500128 4.767169 6.045173 21 C 4.700883 8.698784 10.849478 6.083534 7.030390 22 C 6.073392 9.922645 11.649546 6.968645 7.933000 23 C 6.759393 10.192997 11.238582 6.773076 7.976145 24 C 6.291682 9.294136 9.942389 5.621157 7.121976 25 C 4.977407 7.978132 9.001744 4.486713 6.107184 26 C 5.270912 2.370839 3.620097 2.358619 3.018036 27 C 6.426842 3.619339 2.345802 2.651700 3.659317 28 C 7.588979 4.071502 1.345110 4.034664 4.673417 29 C 7.831947 3.614321 2.348999 4.945557 5.146978 30 C 6.918265 2.344078 3.605030 4.794922 4.710639 31 C 5.604874 1.357647 4.059144 3.681562 3.682024 32 H 8.023401 6.928583 6.845288 4.787922 3.125689 33 H 6.819228 3.438995 5.032908 4.289812 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217441 35 H 2.844804 2.275913 6.218307 3.354301 4.120773 36 H 2.454510 7.238923 10.613586 6.056400 6.873050 37 H 4.424730 8.703137 11.371377 6.582761 7.281395 38 H 6.770796 10.780626 12.695108 7.988273 8.778747 39 H 7.115421 9.737776 9.787223 5.807995 7.447700 40 H 4.918456 7.365571 7.997099 3.640523 5.614170 41 H 6.570814 4.507722 2.585551 2.257605 3.774145 42 H 8.863672 4.503623 2.588884 5.988262 6.114453 43 H 7.352689 2.554187 4.505509 5.761390 5.438096 44 H 4.186832 2.294643 6.134992 3.358376 2.074482 45 H 3.531376 3.821040 6.767487 2.727206 2.041910 46 H 4.197083 4.643884 5.470868 2.616259 5.173626 47 H 3.436900 4.391502 6.571436 3.936284 5.960083 48 H 4.593311 3.476442 4.882477 3.361012 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430648 6.419174 0.000000 9 N 9.138611 11.216947 7.629187 0.000000 10 C 1.317411 1.358429 5.721521 9.899807 0.000000 11 C 2.201082 1.318472 5.658700 11.301836 2.086848 12 C 2.437045 3.602312 3.365561 10.023473 3.474633 13 C 3.303877 4.414908 2.970343 10.007208 4.296104 14 C 4.611629 5.898665 2.477258 10.047361 5.729751 15 C 5.740776 6.933429 3.180375 10.373152 6.783886 16 C 4.716219 6.434478 1.300155 8.886155 5.985915 17 C 6.047303 8.056285 2.302716 7.749960 7.359871 18 C 5.244095 7.367346 1.381575 6.857869 6.545371 19 C 8.212005 10.349529 6.489084 1.157180 9.058985 20 C 5.617417 7.852232 2.467263 5.384278 6.833992 21 C 6.519650 8.768038 3.729682 4.825833 7.691185 22 C 7.235654 9.480717 4.874560 3.504871 8.297475 23 C 7.158476 9.363029 5.087009 2.591484 8.126819 24 C 6.343724 8.507727 4.253807 3.506638 7.315393 25 C 5.520819 7.713385 2.875409 4.828102 6.627993 26 C 4.036665 4.379928 4.430529 11.347591 4.669426 27 C 4.412783 4.486471 5.193965 11.529009 4.795602 28 C 5.497125 5.065820 6.539951 12.845614 5.645980 29 C 6.187042 5.527440 7.208928 13.926425 6.320169 30 C 5.925693 5.437326 6.684400 13.786361 6.224676 31 C 4.917565 4.882571 5.358349 12.561312 5.447634 32 H 2.097935 2.150607 6.340490 9.595648 1.080922 33 H 3.229944 2.145013 6.156710 12.250606 3.146001 34 H 3.225599 5.004192 1.936108 8.158022 4.360049 35 H 5.091031 6.137952 3.317046 10.938853 6.149102 36 H 6.920471 8.950665 3.344906 7.700854 8.217638 37 H 6.888226 9.090901 4.065641 5.629527 8.084702 38 H 8.062860 10.287486 5.831201 3.485584 9.092108 39 H 6.602330 8.652922 4.894027 3.488954 7.453169 40 H 5.116525 7.203790 2.530371 5.641519 6.201714 41 H 4.204327 4.547532 4.946228 10.732400 4.596321 42 H 7.133425 6.252698 8.281697 14.929375 7.145029 43 H 6.718467 6.108118 7.438955 14.691259 6.991613 44 H 3.263188 3.959253 4.078597 10.952986 4.120609 45 H 2.518832 4.181066 2.755398 9.197150 3.744994 46 H 5.634520 6.954918 3.005732 9.655984 6.660070 47 H 6.637030 7.922927 3.472520 10.548033 7.742512 48 H 6.093261 6.951984 4.187399 11.338420 6.996038 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799586 2.545370 1.563387 0.000000 15 C 5.894678 3.919094 2.561956 1.535120 0.000000 16 C 5.459872 2.976365 2.526769 1.506824 2.481730 17 C 7.235598 4.807758 4.826267 3.916739 4.666106 18 C 6.679400 4.390985 4.277587 3.673322 4.351216 19 C 10.347810 8.952910 8.929077 8.921616 9.276523 20 C 7.381894 5.363307 5.288545 4.937795 5.488810 21 C 8.360705 6.397269 6.525891 6.143977 6.774996 22 C 9.231983 7.472150 7.590715 7.341202 7.891823 23 C 9.231141 7.661792 7.625733 7.539919 7.941511 24 C 8.353567 6.824174 6.600951 6.600314 6.883975 25 C 7.386221 5.631949 5.348998 5.240462 5.573522 26 C 3.311767 2.515200 1.525465 2.537184 2.999008 27 C 3.726346 3.582284 2.535855 3.621214 3.663815 28 C 4.387828 4.717550 3.805883 4.764231 4.654443 29 C 4.697807 5.074805 4.347837 5.118540 5.095030 30 C 4.370297 4.385465 3.844169 4.417123 4.637808 31 C 3.680531 3.103679 2.557369 3.122407 3.617483 32 H 3.130246 4.461069 5.222079 6.632725 7.633728 33 H 1.080404 2.863027 3.589607 4.877040 5.918823 34 H 4.372578 2.656765 1.930886 2.491875 3.088203 35 H 4.918781 2.740783 2.164121 1.091901 2.153851 36 H 8.159132 5.768815 5.885704 4.952570 5.662792 37 H 8.603303 6.548632 6.813789 6.306287 7.047977 38 H 10.065400 8.330712 8.550136 8.270625 8.869503 39 H 8.601427 7.280857 6.943100 7.076741 7.226834 40 H 6.842803 5.148942 4.636359 4.618220 4.802272 41 H 4.011827 3.827208 2.732014 3.865217 3.817213 42 H 5.528087 6.121649 5.430623 6.168659 6.058329 43 H 5.016746 5.061876 4.689567 5.088411 5.348839 44 H 2.727288 1.089853 2.184439 2.817570 4.228837 45 H 3.299553 1.089373 2.176968 2.735072 4.180676 46 H 6.067393 4.219745 2.781300 2.168487 1.091173 47 H 6.848249 4.712323 3.512176 2.172051 1.091955 48 H 5.883344 4.245269 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771967 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434305 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159882 3.753803 2.486927 3.718360 1.398056 26 C 3.869733 6.254630 5.764737 10.297669 6.772065 27 C 4.878536 7.245949 6.567121 10.543405 7.385563 28 C 6.128154 8.532917 7.915704 11.880042 8.763036 29 C 6.575906 8.988723 8.556738 12.921614 9.554517 30 C 5.869214 8.216305 7.963636 12.731313 9.095977 31 C 4.530116 6.858614 6.612030 11.486148 7.766587 32 H 6.769383 7.957488 7.055200 8.848877 7.132021 33 H 5.741953 7.651926 7.229656 11.266950 8.081205 34 H 2.453670 4.203962 3.189464 7.101988 3.792251 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742546 2.723922 4.582050 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591382 2.147494 41 H 4.901565 7.150111 6.297524 9.789714 6.929749 42 H 7.639267 10.054108 9.632432 13.940120 10.624541 43 H 6.509127 8.770637 8.658555 13.618181 9.865808 44 H 3.392246 5.164257 5.014767 9.866626 6.127709 45 H 2.565420 3.951451 3.545413 8.112950 4.480147 46 H 2.769610 4.794692 4.199924 8.596343 5.102766 47 H 2.685558 4.465635 4.390919 9.442426 5.585127 48 H 3.436811 5.699332 5.407599 10.257428 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076678 9.033576 7.932783 6.724823 27 C 8.709869 9.618342 9.377311 8.163364 7.079389 28 C 10.090004 11.000049 10.736931 9.502246 8.441012 29 C 10.843795 11.852823 11.716160 10.536989 9.395250 30 C 10.318877 11.426598 11.451795 10.367487 9.138366 31 C 8.964748 10.095007 10.179223 9.145859 7.886332 32 H 7.897543 8.335251 8.060421 7.304265 6.809220 33 H 9.087465 10.043650 10.099940 9.205105 8.157480 34 H 5.115467 6.004637 5.847290 4.733857 3.548317 35 H 6.797513 8.066115 8.394966 7.543243 6.170639 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067197 8.694529 7.427774 6.444693 42 H 11.920671 12.919048 12.754167 11.554659 10.434249 43 H 11.041206 12.201033 12.310001 11.272534 10.010947 44 H 7.082619 8.235398 8.546624 7.776913 6.547527 45 H 5.411787 6.506792 6.803262 6.090284 4.907028 46 H 6.456058 7.444784 7.324466 6.170521 4.939514 47 H 6.779979 7.937468 8.092211 7.129680 5.816568 48 H 7.837412 8.941981 8.944490 7.836982 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640699 5.631308 6.456340 7.219633 7.227924 33 H 3.152483 3.657991 4.063035 4.065638 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760883 4.035745 4.987519 5.043784 4.091861 36 H 7.308867 8.321405 9.603043 10.028561 9.212138 37 H 8.334638 9.148355 10.513983 11.153659 10.504660 38 H 10.052117 10.639392 12.022766 12.845444 12.372773 39 H 8.157762 8.204704 9.491503 10.619033 10.590730 40 H 5.910528 6.148715 7.488519 8.492632 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980716 4.912093 4.966466 4.032625 45 H 3.460641 4.489146 5.708235 6.127470 5.420821 46 H 3.319621 3.649796 4.730394 5.436781 5.220561 47 H 4.009142 4.725439 5.636445 5.960554 5.409205 48 H 2.672752 3.194925 3.929408 4.240285 3.855368 31 32 33 34 35 31 C 0.000000 32 H 6.486613 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990284 4.953271 0.000000 35 H 2.825548 7.126414 4.792970 3.492463 0.000000 36 H 7.857278 8.765699 8.580934 5.244059 5.209954 37 H 9.128963 8.358009 9.264621 5.643359 6.806755 38 H 11.025921 9.087069 10.880707 7.026855 8.932868 39 H 9.444497 7.352770 9.477913 5.018003 8.082226 40 H 7.134393 6.450924 7.574935 2.764737 5.631655 41 H 3.363252 5.289480 4.212862 3.180146 4.519885 42 H 3.383837 8.001000 4.830040 6.932881 6.050260 43 H 2.132238 8.015246 4.114592 6.555060 4.560113 44 H 2.794204 5.157315 2.689431 3.641587 2.568129 45 H 4.096454 4.594615 3.789567 2.556013 3.026337 46 H 4.243839 7.403125 6.244633 2.663204 3.059891 47 H 4.431882 8.588536 6.842326 3.894759 2.516295 48 H 3.073281 7.889856 5.746772 3.763177 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822778 10.110545 7.366428 5.468130 42 H 11.089905 12.235974 13.916812 11.595869 9.511462 43 H 9.717346 11.142988 13.115248 11.548794 9.243333 44 H 6.059951 7.092779 9.040076 8.291427 6.109542 45 H 4.859941 5.513389 7.323184 6.660661 4.598764 46 H 5.802605 6.887160 8.469318 6.397212 4.059799 47 H 5.352920 6.961946 8.866388 7.548846 5.158659 48 H 6.692601 8.111358 9.929705 8.104592 5.718520 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965362 4.506804 0.000000 45 H 4.572000 7.185128 6.065804 1.770810 0.000000 46 H 3.491020 6.391090 6.054242 4.763604 4.407407 47 H 4.894168 6.874331 5.987927 4.915783 4.826601 48 H 3.557153 5.135878 4.550689 4.420693 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724362 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798230527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000039 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3042 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000183 0.000000176 -0.000000166 2 9 0.000000257 0.000000613 0.000000303 3 9 0.000000193 0.000000671 0.000000153 4 8 -0.000000008 0.000000193 0.000000051 5 7 0.000000242 0.000000009 0.000000391 6 7 0.000000155 -0.000000183 0.000000339 7 7 0.000000242 0.000000122 0.000000704 8 7 -0.000000138 -0.000000128 -0.000000181 9 7 -0.000000404 -0.000001324 -0.000000529 10 6 0.000000428 -0.000000378 0.000000589 11 6 0.000000224 -0.000000008 0.000000593 12 6 0.000000252 0.000000248 0.000000252 13 6 0.000000070 0.000000070 0.000000190 14 6 -0.000000027 0.000000367 -0.000000118 15 6 -0.000000140 0.000000407 -0.000000262 16 6 -0.000000128 0.000000143 -0.000000120 17 6 -0.000000109 -0.000000139 -0.000000299 18 6 -0.000000122 -0.000000318 -0.000000282 19 6 -0.000000573 -0.000001035 -0.000000683 20 6 -0.000000260 -0.000000447 -0.000000324 21 6 -0.000000284 -0.000000669 -0.000000321 22 6 -0.000000309 -0.000000925 -0.000000362 23 6 -0.000000290 -0.000000937 -0.000000382 24 6 -0.000000319 -0.000000691 -0.000000460 25 6 -0.000000168 -0.000000546 -0.000000438 26 6 0.000000110 0.000000454 0.000000052 27 6 0.000000101 0.000000492 0.000000140 28 6 0.000000234 0.000000697 0.000000238 29 6 0.000000232 0.000000806 0.000000275 30 6 0.000000278 0.000000846 0.000000387 31 6 0.000000237 0.000000596 0.000000254 32 1 0.000000305 -0.000000407 0.000000580 33 1 0.000000417 0.000000268 0.000000722 34 1 -0.000000003 -0.000000070 -0.000000101 35 1 0.000000049 0.000000344 0.000000046 36 1 -0.000000180 -0.000000293 -0.000000299 37 1 -0.000000232 -0.000000696 -0.000000304 38 1 -0.000000355 -0.000001046 -0.000000423 39 1 -0.000000334 -0.000000712 -0.000000495 40 1 -0.000000239 -0.000000345 -0.000000329 41 1 0.000000063 0.000000337 0.000000073 42 1 0.000000332 0.000000994 0.000000361 43 1 0.000000330 0.000000954 0.000000451 44 1 0.000000158 0.000000096 0.000000445 45 1 0.000000096 -0.000000029 0.000000207 46 1 -0.000000091 0.000000327 -0.000000326 47 1 -0.000000087 0.000000506 -0.000000388 48 1 -0.000000023 0.000000587 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001324 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 0.000000150 RMS 0.000000046 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= -3.09D-11 DEPred=-3.52D-11 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.36995170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650500D-03 Quartic linear search produced a step of -0.23214. 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 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.040658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927237 6.670268 2 9 0 -1.999781 10.813997 2.821649 3 9 0 2.357975 9.390862 -0.063541 4 8 0 1.085907 8.421953 4.459196 5 7 0 1.126928 11.192003 5.092794 6 7 0 2.131401 10.913688 5.954359 7 7 0 2.718931 12.602280 4.577010 8 7 0 -0.490007 7.382044 6.489536 9 7 0 3.765255 4.253784 11.995101 10 6 0 3.058275 11.782549 5.605706 11 6 0 1.499082 12.197925 4.282333 12 6 0 -0.103089 10.428071 5.111494 13 6 0 -0.055685 9.191852 4.174606 14 6 0 -1.349059 8.335761 4.370749 15 6 0 -1.361832 7.112876 3.442858 16 6 0 -1.474885 7.878244 5.800911 17 6 0 -2.192353 7.232010 8.032910 18 6 0 -0.872893 7.015625 7.765422 19 6 0 2.983658 4.723249 11.282518 20 6 0 0.122261 6.433588 8.683379 21 6 0 -0.113975 6.374916 10.060926 22 6 0 0.817835 5.813043 10.915497 23 6 0 2.013642 5.304250 10.400059 24 6 0 2.264836 5.365360 9.026996 25 6 0 1.323998 5.926402 8.180237 26 6 0 0.064271 9.651574 2.725016 27 6 0 1.173746 9.302380 1.959467 28 6 0 1.274963 9.743785 0.651896 29 6 0 0.308086 10.531842 0.054438 30 6 0 -0.803977 10.887752 0.806874 31 6 0 -0.902307 10.445335 2.112533 32 1 0 4.010772 11.832228 6.114305 33 1 0 0.857174 12.599571 3.511679 34 1 0 0.928654 7.988718 5.319973 35 1 0 -2.207875 8.968122 4.136649 36 1 0 -2.742480 7.007078 8.933744 37 1 0 -1.027097 6.786605 10.475315 38 1 0 0.628444 5.773498 11.981764 39 1 0 3.192782 4.971470 8.629094 40 1 0 1.513696 5.968986 7.115009 41 1 0 1.952154 8.688727 2.391533 42 1 0 0.426739 10.856159 -0.972141 43 1 0 -1.595483 11.502518 0.395468 44 1 0 -0.928322 11.083147 4.832847 45 1 0 -0.246557 10.104541 6.141775 46 1 0 -0.475986 6.499789 3.616237 47 1 0 -2.249478 6.504259 3.627344 48 1 0 -1.371556 7.421356 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909027 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475614 3.882949 5.598873 2.841884 0.000000 6 N 5.959738 5.185602 6.211719 3.088255 1.352301 7 N 7.659744 5.342798 5.654928 4.489519 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368198 9 N 9.343159 12.665870 13.182597 9.019002 10.136147 10 C 7.239543 5.854314 6.192815 4.061814 2.083728 11 C 6.630890 4.036198 5.244418 3.802626 1.344331 12 C 4.115631 2.998295 5.823541 2.421511 1.448062 13 C 4.044339 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848373 15 C 3.699375 3.806728 5.596519 2.956019 5.055244 16 C 1.735502 4.215468 7.167331 2.941679 4.272220 17 C 1.718857 6.326529 9.535128 4.993435 5.945037 18 C 2.540488 6.335487 8.796188 4.092161 5.346434 19 C 8.188875 11.555007 12.284590 7.989969 9.143572 20 C 3.985441 7.619116 9.500132 4.767172 6.045177 21 C 4.700883 8.698784 10.849484 6.083540 7.030398 22 C 6.073392 9.922645 11.649554 6.968651 7.933008 23 C 6.759393 10.192996 11.238589 6.773080 7.976149 24 C 6.291684 9.294134 9.942394 5.621159 7.121976 25 C 4.977409 7.978130 9.001748 4.486714 6.107183 26 C 5.270910 2.370839 3.620097 2.358620 3.018034 27 C 6.426841 3.619339 2.345802 2.651700 3.659317 28 C 7.588978 4.071502 1.345110 4.034664 4.673417 29 C 7.831945 3.614321 2.348999 4.945557 5.146974 30 C 6.918262 2.344078 3.605030 4.794922 4.710634 31 C 5.604871 1.357647 4.059144 3.681562 3.682019 32 H 8.023410 6.928573 6.845275 4.787922 3.125689 33 H 6.819218 3.438982 5.032933 4.289825 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217446 35 H 2.844803 2.275914 6.218304 3.354302 4.120774 36 H 2.454510 7.238919 10.613586 6.056402 6.873050 37 H 4.424728 8.703138 11.371383 6.582768 7.281407 38 H 6.770795 10.780626 12.695116 7.988280 8.778758 39 H 7.115423 9.737774 9.787228 5.807994 7.447697 40 H 4.918459 7.365568 7.997101 3.640521 5.614165 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863670 4.503623 2.588884 5.988262 6.114450 43 H 7.352685 2.554187 4.505509 5.761390 5.438089 44 H 4.186822 2.294643 6.134998 3.358376 2.074482 45 H 3.531377 3.821042 6.767487 2.727203 2.041910 46 H 4.197084 4.643890 5.470869 2.616257 5.173627 47 H 3.436902 4.391508 6.571434 3.936282 5.960084 48 H 4.593313 3.476451 4.882473 3.361010 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430655 6.419182 0.000000 9 N 9.138620 11.216962 7.629188 0.000000 10 C 1.317411 1.358429 5.721530 9.899823 0.000000 11 C 2.201082 1.318472 5.658704 11.301845 2.086848 12 C 2.437045 3.602312 3.365559 10.023470 3.474633 13 C 3.303874 4.414911 2.970343 10.007209 4.296103 14 C 4.611630 5.898667 2.477257 10.047362 5.729752 15 C 5.740774 6.933432 3.180373 10.373152 6.783886 16 C 4.716224 6.434481 1.300155 8.886156 5.985921 17 C 6.047313 8.056287 2.302716 7.749960 7.359880 18 C 5.244105 7.367353 1.381575 6.857869 6.545382 19 C 8.212014 10.349544 6.489085 1.157180 9.059000 20 C 5.617428 7.852243 2.467263 5.384278 6.834005 21 C 6.519667 8.768053 3.729683 4.825832 7.691206 22 C 7.235671 9.480734 4.874561 3.504871 8.297497 23 C 7.158486 9.363043 5.087010 2.591484 8.126834 24 C 6.343725 8.507737 4.253807 3.506637 7.315400 25 C 5.520820 7.713392 2.875409 4.828102 6.627999 26 C 4.036658 4.379927 4.430530 11.347594 4.669420 27 C 4.412774 4.486476 5.193966 11.529015 4.795597 28 C 5.497115 5.065822 6.539952 12.845620 5.645972 29 C 6.187031 5.527436 7.208929 13.926430 6.320157 30 C 5.925683 5.437317 6.684400 13.786363 6.224664 31 C 4.917557 4.882563 5.358349 12.561313 5.447624 32 H 2.097936 2.150607 6.340500 9.595668 1.080922 33 H 3.229944 2.145012 6.156713 12.250614 3.146001 34 H 3.225601 5.004202 1.936111 8.158025 4.360056 35 H 5.091033 6.137951 3.317045 10.938854 6.149103 36 H 6.920481 8.950667 3.344905 7.700854 8.217647 37 H 6.888249 9.090919 4.065643 5.629527 8.084727 38 H 8.062881 10.287506 5.831203 3.485584 9.092133 39 H 6.602325 8.652929 4.894027 3.488954 7.453171 40 H 5.116517 7.203792 2.530370 5.641519 6.201712 41 H 4.204320 4.547543 4.946230 10.732407 4.596319 42 H 7.133413 6.252692 8.281698 14.929381 7.145016 43 H 6.718456 6.108104 7.438954 14.691260 6.991599 44 H 3.263190 3.959251 4.078591 10.952978 4.120610 45 H 2.518835 4.181066 2.755394 9.197141 3.744996 46 H 5.634517 6.954924 3.005730 9.655983 6.660070 47 H 6.637030 7.922930 3.472519 10.548033 7.742513 48 H 6.093257 6.951986 4.187398 11.338420 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894682 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976364 2.526769 1.506824 2.481730 17 C 7.235596 4.807755 4.826266 3.916738 4.666105 18 C 6.679403 4.390982 4.277587 3.673322 4.351215 19 C 10.347819 8.952907 8.929078 8.921616 9.276522 20 C 7.381899 5.363305 5.288545 4.937795 5.488809 21 C 8.360714 6.397270 6.525893 6.143978 6.774995 22 C 9.231993 7.472150 7.590718 7.341203 7.891821 23 C 9.231149 7.661789 7.625734 7.539920 7.941510 24 C 8.353571 6.824167 6.600950 6.600315 6.883976 25 C 7.386224 5.631943 5.348996 5.240462 5.573523 26 C 3.311770 2.515201 1.525466 2.537184 2.999009 27 C 3.726356 3.582285 2.535855 3.621213 3.663814 28 C 4.387836 4.717551 3.805883 4.764230 4.654443 29 C 4.697808 5.074806 4.347838 5.118539 5.095032 30 C 4.370292 4.385465 3.844169 4.417123 4.637812 31 C 3.680527 3.103679 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222077 6.632727 7.633727 33 H 1.080404 2.863027 3.589614 4.877042 5.918829 34 H 4.372587 2.656765 1.930886 2.491875 3.088201 35 H 4.918779 2.740785 2.164121 1.091901 2.153851 36 H 8.159129 5.768811 5.885703 4.952570 5.662792 37 H 8.603313 6.548636 6.813793 6.306288 7.047975 38 H 10.065412 8.330714 8.550139 8.270626 8.869501 39 H 8.601430 7.280849 6.943098 7.076741 7.226836 40 H 6.842803 5.148932 4.636355 4.618220 4.802274 41 H 4.011841 3.827209 2.732014 3.865215 3.817210 42 H 5.528088 6.121650 5.430623 6.168658 6.058331 43 H 5.016736 5.061875 4.689567 5.088411 5.348844 44 H 2.727286 1.089852 2.184439 2.817567 4.228836 45 H 3.299552 1.089373 2.176967 2.735074 4.180676 46 H 6.067399 4.219745 2.781300 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254629 5.764737 10.297672 6.772066 27 C 4.878536 7.245949 6.567122 10.543411 7.385566 28 C 6.128154 8.532917 7.915705 11.880049 8.763039 29 C 6.575905 8.988722 8.556738 12.921619 9.554519 30 C 5.869213 8.216303 7.963636 12.731315 9.095978 31 C 4.530115 6.858612 6.612029 11.486150 7.766587 32 H 6.769390 7.957501 7.055214 8.848897 7.132038 33 H 5.741952 7.651919 7.229655 11.266957 8.081208 34 H 2.453672 4.203965 3.189467 7.101991 3.792255 35 H 2.120112 4.265581 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644829 2.671891 3.401659 39 H 6.183451 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021514 2.685945 4.591381 2.147494 41 H 4.901565 7.150112 6.297526 9.789721 6.929753 42 H 7.639267 10.054107 9.632432 13.940126 10.624543 43 H 6.509126 8.770634 8.658554 13.618182 9.865808 44 H 3.392239 5.164246 5.014759 9.866618 6.127701 45 H 2.565419 3.951449 3.545409 8.112942 4.480141 46 H 2.769610 4.794691 4.199923 8.596342 5.102765 47 H 2.685558 4.465635 4.390918 9.442425 5.585126 48 H 3.436811 5.699331 5.407599 10.257428 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033579 7.932784 6.724823 27 C 8.709874 9.618348 9.377316 8.163367 7.079391 28 C 10.090009 11.000055 10.736936 9.502250 8.441015 29 C 10.843799 11.852827 11.716164 10.536992 9.395252 30 C 10.318879 11.426600 11.451797 10.367488 9.138366 31 C 8.964750 10.095009 10.179224 9.145859 7.886331 32 H 7.897570 8.335279 8.060441 7.304275 6.809229 33 H 9.087469 10.043656 10.099946 9.205109 8.157483 34 H 5.115473 6.004642 5.847293 4.733857 3.548317 35 H 6.797514 8.066116 8.394966 7.543244 6.170639 36 H 2.929028 4.246046 5.260265 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272980 9.067204 8.694535 7.427779 6.444696 42 H 11.920675 12.919053 12.754171 11.554662 10.434251 43 H 11.041207 12.201034 12.310002 11.272535 10.010947 44 H 7.082613 8.235392 8.546616 7.776903 6.547517 45 H 5.411785 6.506789 6.803254 6.090273 4.907016 46 H 6.456056 7.444783 7.324465 6.170522 4.939515 47 H 6.779976 7.937466 8.092210 7.129681 5.816570 48 H 7.837410 8.941980 8.944490 7.836982 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640691 5.631299 6.456327 7.219618 7.227909 33 H 3.152494 3.658011 4.063055 4.065651 3.606344 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308866 8.321405 9.603043 10.028559 9.212136 37 H 8.334642 9.148361 10.513988 11.153663 10.504662 38 H 10.052121 10.639399 12.022773 12.845450 12.372776 39 H 8.157762 8.204706 9.491507 10.619036 10.590731 40 H 5.910526 6.148715 7.488520 8.492633 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966472 4.032630 45 H 3.460641 4.489146 5.708235 6.127471 5.420822 46 H 3.319623 3.649797 4.730396 5.436785 5.220566 47 H 4.009143 4.725438 5.636444 5.960555 5.409208 48 H 2.672753 3.194922 3.929407 4.240288 3.855374 31 32 33 34 35 31 C 0.000000 32 H 6.486602 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990289 4.953282 0.000000 35 H 2.825547 7.126416 4.792967 3.492464 0.000000 36 H 7.857276 8.765713 8.580925 5.244062 5.209954 37 H 9.128965 8.358041 9.264625 5.643367 6.806756 38 H 11.025923 9.087102 10.880714 7.026862 8.932869 39 H 9.444496 7.352773 9.477917 5.018001 8.082226 40 H 7.134391 6.450922 7.574936 2.764732 5.631655 41 H 3.363251 5.289474 4.212886 3.180145 4.519882 42 H 3.383837 8.000983 4.830052 6.932881 6.050258 43 H 2.132238 8.015230 4.114586 6.555060 4.560112 44 H 2.794207 5.157316 2.689428 3.641585 2.568128 45 H 4.096455 4.594618 3.789565 2.556010 3.026343 46 H 4.243843 7.403124 6.244644 2.663200 3.059891 47 H 4.431885 8.588537 6.842331 3.894757 2.516295 48 H 3.073287 7.889852 5.746781 3.763174 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822785 10.110553 7.366431 5.468131 42 H 11.089903 12.235978 13.916817 11.595873 9.511463 43 H 9.717342 11.142989 13.115250 11.548794 9.243333 44 H 6.059939 7.092776 9.040072 8.291416 6.109530 45 H 4.859938 5.513393 7.323184 6.660647 4.598748 46 H 5.802605 6.887157 8.469315 6.397214 4.059802 47 H 5.352921 6.961942 8.866384 7.548849 5.158663 48 H 6.692601 8.111357 9.929703 8.104593 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506807 0.000000 45 H 4.571999 7.185129 6.065805 1.770810 0.000000 46 H 3.491018 6.391094 6.054248 4.763603 4.407404 47 H 4.894164 6.874332 5.987932 4.915782 4.826602 48 H 3.557148 5.135881 4.550697 4.420696 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796066372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000008 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1364 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000044 0.000000067 -0.000000155 2 9 0.000000224 0.000000593 0.000000306 3 9 0.000000171 0.000000701 0.000000182 4 8 -0.000000024 0.000000095 0.000000004 5 7 0.000000217 -0.000000100 0.000000398 6 7 0.000000128 -0.000000144 0.000000453 7 7 0.000000452 -0.000000154 0.000000610 8 7 -0.000000109 -0.000000139 -0.000000209 9 7 -0.000000408 -0.000001321 -0.000000552 10 6 0.000000250 -0.000000200 0.000000569 11 6 0.000000298 0.000000146 0.000000639 12 6 0.000000170 0.000000122 0.000000310 13 6 0.000000111 0.000000210 0.000000110 14 6 -0.000000018 0.000000302 -0.000000073 15 6 -0.000000045 0.000000452 -0.000000240 16 6 -0.000000073 0.000000134 -0.000000154 17 6 -0.000000156 -0.000000169 -0.000000223 18 6 -0.000000188 -0.000000246 -0.000000268 19 6 -0.000000608 -0.000001013 -0.000000700 20 6 -0.000000230 -0.000000479 -0.000000327 21 6 -0.000000263 -0.000000705 -0.000000311 22 6 -0.000000199 -0.000000905 -0.000000434 23 6 -0.000000315 -0.000000928 -0.000000417 24 6 -0.000000349 -0.000000744 -0.000000353 25 6 -0.000000218 -0.000000501 -0.000000369 26 6 0.000000172 0.000000462 0.000000184 27 6 0.000000124 0.000000487 0.000000138 28 6 0.000000206 0.000000670 0.000000199 29 6 0.000000253 0.000000838 0.000000319 30 6 0.000000283 0.000000809 0.000000330 31 6 0.000000232 0.000000614 0.000000289 32 1 0.000000230 -0.000000387 0.000000587 33 1 0.000000361 0.000000243 0.000000595 34 1 -0.000000051 -0.000000022 -0.000000078 35 1 0.000000053 0.000000388 0.000000002 36 1 -0.000000191 -0.000000300 -0.000000296 37 1 -0.000000239 -0.000000642 -0.000000296 38 1 -0.000000345 -0.000001005 -0.000000443 39 1 -0.000000381 -0.000000735 -0.000000505 40 1 -0.000000258 -0.000000377 -0.000000393 41 1 0.000000082 0.000000349 0.000000063 42 1 0.000000314 0.000000993 0.000000365 43 1 0.000000335 0.000000937 0.000000423 44 1 0.000000201 0.000000174 0.000000375 45 1 0.000000137 -0.000000033 0.000000241 46 1 -0.000000136 0.000000349 -0.000000330 47 1 -0.000000131 0.000000496 -0.000000366 48 1 -0.000000026 0.000000618 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000047 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= 2.23D-11 DEPred=-1.04D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.63057944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000024 0.000004 NO Predicted change in Energy=-1.407188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927230 6.670265 2 9 0 -1.999792 10.813987 2.821638 3 9 0 2.357985 9.390879 -0.063532 4 8 0 1.085902 8.421960 4.459199 5 7 0 1.126919 11.191998 5.092806 6 7 0 2.131369 10.913688 5.954399 7 7 0 2.718950 12.602248 4.577033 8 7 0 -0.490009 7.382043 6.489531 9 7 0 3.765271 4.253800 11.995089 10 6 0 3.058261 11.782532 5.605753 11 6 0 1.499103 12.197902 4.282336 12 6 0 -0.103103 10.428076 5.111490 13 6 0 -0.055692 9.191855 4.174605 14 6 0 -1.349064 8.335759 4.370745 15 6 0 -1.361832 7.112875 3.442853 16 6 0 -1.474889 7.878240 5.800907 17 6 0 -2.192353 7.232006 8.032908 18 6 0 -0.872893 7.015624 7.765418 19 6 0 2.983671 4.723261 11.282508 20 6 0 0.122264 6.433590 8.683374 21 6 0 -0.113955 6.374949 10.060925 22 6 0 0.817859 5.813080 10.915495 23 6 0 2.013650 5.304258 10.400050 24 6 0 2.264827 5.365337 9.026983 25 6 0 1.323987 5.926377 8.180225 26 6 0 0.064267 9.651576 2.725015 27 6 0 1.173748 9.302389 1.959470 28 6 0 1.274967 9.743795 0.651900 29 6 0 0.308089 10.531845 0.054437 30 6 0 -0.803980 10.887748 0.806869 31 6 0 -0.902313 10.445331 2.112527 32 1 0 4.010747 11.832210 6.114373 33 1 0 0.857217 12.599540 3.511659 34 1 0 0.928648 7.988725 5.319976 35 1 0 -2.207882 8.968118 4.136646 36 1 0 -2.742477 7.007073 8.933743 37 1 0 -1.027065 6.786662 10.475317 38 1 0 0.628482 5.773560 11.981765 39 1 0 3.192761 4.971425 8.629076 40 1 0 1.513671 5.968937 7.114994 41 1 0 1.952157 8.688741 2.391540 42 1 0 0.426744 10.856163 -0.972141 43 1 0 -1.595489 11.502509 0.395459 44 1 0 -0.928329 11.083156 4.832829 45 1 0 -0.246588 10.104549 6.141770 46 1 0 -0.475984 6.499792 3.616231 47 1 0 -2.249476 6.504255 3.627338 48 1 0 -1.371558 7.421357 2.396167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909030 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475607 3.882966 5.598873 2.841874 0.000000 6 N 5.959711 5.185618 6.211747 3.088258 1.352301 7 N 7.659738 5.342829 5.654912 4.489492 2.188467 8 N 2.551626 5.245105 7.422205 2.772575 4.368187 9 N 9.343158 12.665868 13.182579 9.018992 10.136124 10 C 7.239521 5.854338 6.192833 4.061801 2.083728 11 C 6.630893 4.036227 5.244390 3.802598 1.344331 12 C 4.115630 2.998296 5.823538 2.421511 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498447 14 C 2.846418 2.994126 5.875229 2.438096 3.848372 15 C 3.699377 3.806721 5.596524 2.956022 5.055242 16 C 1.735502 4.215469 7.167332 2.941677 4.272213 17 C 1.718857 6.326531 9.535128 4.993430 5.945024 18 C 2.540487 6.335489 8.796185 4.092156 5.346420 19 C 8.188875 11.555006 12.284575 7.989960 9.143549 20 C 3.985441 7.619117 9.500125 4.767165 6.045159 21 C 4.700884 8.698776 10.849468 6.083522 7.030358 22 C 6.073393 9.922638 11.649535 6.968634 7.932968 23 C 6.759393 10.192996 11.238576 6.773072 7.976128 24 C 6.291682 9.294141 9.942391 5.621162 7.121977 25 C 4.977406 7.978139 9.001748 4.486720 6.107189 26 C 5.270912 2.370839 3.620097 2.358620 3.018040 27 C 6.426843 3.619339 2.345802 2.651700 3.659318 28 C 7.588981 4.071502 1.345110 4.034664 4.673421 29 C 7.831949 3.614321 2.348999 4.945557 5.146984 30 C 6.918266 2.344078 3.605030 4.794922 4.710648 31 C 5.604874 1.357647 4.059144 3.681562 3.682033 32 H 8.023380 6.928597 6.845307 4.787914 3.125689 33 H 6.819236 3.439016 5.032873 4.289790 2.133996 34 H 4.132132 4.774888 5.743797 0.976401 3.217433 35 H 2.844804 2.275913 6.218309 3.354302 4.120775 36 H 2.454511 7.238923 10.613586 6.056397 6.873036 37 H 4.424732 8.703123 11.371362 6.582743 7.281350 38 H 6.770797 10.780615 12.695092 7.988258 8.778705 39 H 7.115420 9.737786 9.787230 5.808006 7.447714 40 H 4.918454 7.365584 7.997111 3.640543 5.614195 41 H 6.570815 4.507722 2.585551 2.257605 3.774143 42 H 8.863674 4.503623 2.588884 5.988263 6.114460 43 H 7.352690 2.554187 4.505509 5.761390 5.438106 44 H 4.186838 2.294641 6.134983 3.358376 2.074483 45 H 3.531365 3.821034 6.767489 2.727211 2.041909 46 H 4.197087 4.643882 5.470870 2.616259 5.173623 47 H 3.436905 4.391501 6.571440 3.936284 5.960082 48 H 4.593315 3.476440 4.882482 3.361014 5.266117 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430633 6.419159 0.000000 9 N 9.138582 11.216904 7.629186 0.000000 10 C 1.317411 1.358429 5.721502 9.899763 0.000000 11 C 2.201082 1.318472 5.658691 11.301807 2.086848 12 C 2.437044 3.602312 3.365563 10.023470 3.474632 13 C 3.303879 4.414903 2.970342 10.007204 4.296103 14 C 4.611626 5.898662 2.477257 10.047360 5.729747 15 C 5.740775 6.933423 3.180373 10.373150 6.783882 16 C 4.716207 6.434470 1.300155 8.886154 5.985903 17 C 6.047277 8.056269 2.302716 7.749960 7.359845 18 C 5.244071 7.367326 1.381575 6.857868 6.545345 19 C 8.211976 10.349488 6.489083 1.157180 9.058942 20 C 5.617391 7.852206 2.467263 5.384278 6.833960 21 C 6.519600 8.767991 3.729680 4.825832 7.691129 22 C 7.235605 9.480667 4.874558 3.504871 8.297417 23 C 7.158448 9.362992 5.087009 2.591484 8.126779 24 C 6.343720 8.507711 4.253808 3.506637 7.315378 25 C 5.520819 7.713376 2.875411 4.828102 6.627984 26 C 4.036677 4.379929 4.430528 11.347585 4.669435 27 C 4.412798 4.486463 5.193964 11.529002 4.795610 28 C 5.497142 5.065818 6.539950 12.845606 5.645993 29 C 6.187060 5.527449 7.208928 13.926419 6.320187 30 C 5.925709 5.437342 6.684399 13.786356 6.224695 31 C 4.917578 4.882584 5.358348 12.561307 5.447649 32 H 2.097936 2.150607 6.340468 9.595592 1.080922 33 H 3.229944 2.145013 6.156705 12.250581 3.146001 34 H 3.225592 5.004172 1.936106 8.158017 4.360034 35 H 5.091029 6.137957 3.317045 10.938852 6.149103 36 H 6.920442 8.950648 3.344905 7.700853 8.217609 37 H 6.888161 9.090843 4.065637 5.629528 8.084632 38 H 8.062799 10.287424 5.831198 3.485584 9.092036 39 H 6.602344 8.652919 4.894030 3.488954 7.453171 40 H 5.116551 7.203801 2.530376 5.641518 6.201730 41 H 4.204340 4.547514 4.946227 10.732392 4.596322 42 H 7.133444 6.252708 8.281697 14.929368 7.145049 43 H 6.718482 6.108140 7.438954 14.691254 6.991635 44 H 3.263187 3.959257 4.078606 10.952988 4.120611 45 H 2.518828 4.181067 2.755401 9.197153 3.744992 46 H 5.634519 6.954905 3.005730 9.655982 6.660062 47 H 6.637027 7.922922 3.472518 10.548033 7.742507 48 H 6.093266 6.951982 4.187398 11.338419 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386048 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894674 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976366 2.526769 1.506824 2.481731 17 C 7.235590 4.807755 4.826265 3.916739 4.666108 18 C 6.679389 4.390983 4.277585 3.673322 4.351217 19 C 10.347783 8.952907 8.929073 8.921614 9.276521 20 C 7.381877 5.363307 5.288543 4.937795 5.488810 21 C 8.360672 6.397254 6.525880 6.143974 6.774999 22 C 9.231947 7.472137 7.590705 7.341199 7.891825 23 C 9.231117 7.661790 7.625730 7.539918 7.941510 24 C 8.353559 6.824185 6.600956 6.600316 6.883971 25 C 7.386219 5.631964 5.349005 5.240464 5.573518 26 C 3.311764 2.515200 1.525466 2.537185 2.999008 27 C 3.726333 3.582283 2.535855 3.621215 3.663817 28 C 4.387818 4.717549 3.805883 4.764233 4.654446 29 C 4.697806 5.074803 4.347838 5.118541 5.095032 30 C 4.370305 4.385464 3.844169 4.417123 4.637809 31 C 3.680541 3.103678 2.557369 3.122408 3.617483 32 H 3.130247 4.461068 5.222078 6.632720 7.633724 33 H 1.080404 2.863028 3.589599 4.877041 5.918818 34 H 4.372561 2.656767 1.930886 2.491875 3.088203 35 H 4.918788 2.740783 2.164121 1.091901 2.153851 36 H 8.159124 5.768811 5.885702 4.952571 5.662796 37 H 8.603259 6.548606 6.813772 6.306281 7.047981 38 H 10.065355 8.330691 8.550122 8.270621 8.869506 39 H 8.601431 7.280878 6.943111 7.076744 7.226828 40 H 6.842819 5.148971 4.636376 4.618225 4.802263 41 H 4.011805 3.827207 2.732015 3.865218 3.817216 42 H 5.528087 6.121648 5.430623 6.168660 6.058331 43 H 5.016760 5.061874 4.689567 5.088411 5.348840 44 H 2.727293 1.089852 2.184439 2.817575 4.228840 45 H 3.299555 1.089373 2.176968 2.735068 4.180674 46 H 6.067382 4.219746 2.781300 2.168487 1.091173 47 H 6.848247 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245269 2.833550 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869733 6.254629 5.764735 10.297665 6.772063 27 C 4.878536 7.245948 6.567119 10.543399 7.385560 28 C 6.128155 8.532917 7.915703 11.880036 8.763033 29 C 6.575906 8.988723 8.556737 12.921608 9.554515 30 C 5.869214 8.216305 7.963636 12.731309 9.095976 31 C 4.530116 6.858613 6.612029 11.486145 7.766586 32 H 6.769368 7.957456 7.055167 8.848823 7.131981 33 H 5.741955 7.651927 7.229652 11.266928 8.081196 34 H 2.453669 4.203959 3.189461 7.101983 3.792248 35 H 2.120113 4.265581 4.331560 9.799713 5.703170 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782030 4.021508 2.685943 4.591381 2.147494 41 H 4.901565 7.150110 6.297522 9.789707 6.929746 42 H 7.639268 10.054109 9.632431 13.940115 10.624539 43 H 6.509127 8.770637 8.658555 13.618177 9.865807 44 H 3.392254 5.164264 5.014775 9.866629 6.127715 45 H 2.565417 3.951444 3.545412 8.112954 4.480150 46 H 2.769610 4.794695 4.199925 8.596341 5.102766 47 H 2.685558 4.465639 4.390920 9.442425 5.585127 48 H 3.436812 5.699334 5.407600 10.257426 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036393 9.076669 9.033573 7.932787 6.724829 27 C 8.709859 9.618332 9.377306 8.163367 7.079394 28 C 10.089994 11.000038 10.736926 9.502248 8.441017 29 C 10.843786 11.852813 11.716156 10.536992 9.395255 30 C 10.318868 11.426589 11.451792 10.367491 9.138371 31 C 8.964739 10.094998 10.179220 9.145864 7.886338 32 H 7.897476 8.335181 8.060371 7.304244 6.809206 33 H 9.087441 10.043623 10.099921 9.205099 8.157481 34 H 5.115456 6.004626 5.847286 4.733861 3.548323 35 H 6.797510 8.066112 8.394965 7.543245 6.170642 36 H 2.929036 4.246051 5.260265 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272962 9.067186 8.694523 7.427777 6.444697 42 H 11.920662 12.919038 12.754162 11.554661 10.434254 43 H 11.041198 12.201025 12.309998 11.272538 10.010953 44 H 7.082612 8.235392 8.546628 7.776929 6.547546 45 H 5.411773 6.506781 6.803266 6.090303 4.907049 46 H 6.456061 7.444787 7.324465 6.170516 4.939509 47 H 6.779986 7.937474 8.092210 7.129673 5.816560 48 H 7.837413 8.941982 8.944489 7.836978 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640710 5.631321 6.456359 7.219656 7.227946 33 H 3.152471 3.657963 4.063007 4.065623 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760884 4.035747 4.987521 5.043786 4.091862 36 H 7.308866 8.321405 9.603043 10.028561 9.212139 37 H 8.334622 9.148339 10.513968 11.153644 10.504645 38 H 10.052103 10.639377 12.022751 12.845430 12.372759 39 H 8.157771 8.204713 9.491511 10.619041 10.590739 40 H 5.910543 6.148729 7.488532 8.492645 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734511 3.980710 4.912084 4.966458 4.032618 45 H 3.460640 4.489148 5.708235 6.127468 5.420817 46 H 3.319620 3.649797 4.730395 5.436782 5.220561 47 H 4.009143 4.725442 5.636449 5.960557 5.409207 48 H 2.672753 3.194928 3.929412 4.240288 3.855370 31 32 33 34 35 31 C 0.000000 32 H 6.486630 0.000000 33 H 3.113541 4.160248 0.000000 34 H 4.435658 4.990268 4.953254 0.000000 35 H 2.825549 7.126414 4.792981 3.492463 0.000000 36 H 7.857278 8.765662 8.580937 5.244055 5.209955 37 H 9.128948 8.357927 9.264589 5.643343 6.806749 38 H 11.025908 9.086983 10.880672 7.026841 8.932864 39 H 9.444506 7.352769 9.477915 5.018013 8.082230 40 H 7.134407 6.450938 7.574949 2.764758 5.631660 41 H 3.363252 5.289487 4.212827 3.180146 4.519886 42 H 3.383837 8.001026 4.830025 6.932881 6.050263 43 H 2.132238 8.015270 4.114602 6.555060 4.560115 44 H 2.794198 5.157315 2.689440 3.641590 2.568135 45 H 4.096451 4.594613 3.789571 2.556020 3.026330 46 H 4.243838 7.403117 6.244621 2.663204 3.059891 47 H 4.431882 8.588529 6.842326 3.894759 2.516296 48 H 3.073281 7.889859 5.746768 3.763178 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822762 10.110530 7.366437 5.468145 42 H 11.089906 12.235960 13.916797 11.595877 9.511474 43 H 9.717347 11.142974 13.115235 11.548803 9.243346 44 H 6.059957 7.092763 9.040064 8.291449 6.109572 45 H 4.859932 5.513361 7.323166 6.660690 4.598800 46 H 5.802608 6.887166 8.469322 6.397204 4.059788 47 H 5.352925 6.961958 8.866398 7.548835 5.158642 48 H 6.692604 8.111361 9.929707 8.104587 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471053 5.965353 4.506797 0.000000 45 H 4.572004 7.185126 6.065799 1.770810 0.000000 46 H 3.491022 6.391091 6.054242 4.763607 4.407408 47 H 4.894170 6.874334 5.987929 4.915788 4.826598 48 H 3.557157 5.135882 4.550690 4.420695 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724363 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803835768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000027 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000079 0.000000130 -0.000000166 2 9 0.000000220 0.000000614 0.000000303 3 9 0.000000140 0.000000691 0.000000193 4 8 -0.000000056 0.000000211 -0.000000041 5 7 0.000000216 0.000000053 0.000000477 6 7 0.000000212 -0.000000312 0.000000277 7 7 0.000000197 0.000000084 0.000000829 8 7 -0.000000072 -0.000000159 -0.000000177 9 7 -0.000000451 -0.000001318 -0.000000568 10 6 0.000000356 -0.000000263 0.000000520 11 6 0.000000351 0.000000014 0.000000460 12 6 0.000000166 0.000000222 0.000000344 13 6 0.000000126 0.000000073 0.000000102 14 6 0.000000016 0.000000299 -0.000000084 15 6 -0.000000063 0.000000422 -0.000000267 16 6 -0.000000171 0.000000193 -0.000000105 17 6 -0.000000101 -0.000000140 -0.000000251 18 6 -0.000000167 -0.000000295 -0.000000279 19 6 -0.000000486 -0.000001071 -0.000000592 20 6 -0.000000217 -0.000000466 -0.000000356 21 6 -0.000000253 -0.000000674 -0.000000321 22 6 -0.000000347 -0.000000908 -0.000000413 23 6 -0.000000298 -0.000000934 -0.000000435 24 6 -0.000000315 -0.000000682 -0.000000430 25 6 -0.000000259 -0.000000497 -0.000000395 26 6 0.000000162 0.000000450 0.000000126 27 6 0.000000082 0.000000477 0.000000168 28 6 0.000000257 0.000000669 0.000000151 29 6 0.000000265 0.000000821 0.000000328 30 6 0.000000263 0.000000836 0.000000376 31 6 0.000000248 0.000000621 0.000000238 32 1 0.000000272 -0.000000411 0.000000581 33 1 0.000000371 0.000000249 0.000000695 34 1 -0.000000039 -0.000000091 -0.000000048 35 1 0.000000057 0.000000366 0.000000028 36 1 -0.000000203 -0.000000292 -0.000000306 37 1 -0.000000258 -0.000000696 -0.000000303 38 1 -0.000000365 -0.000001059 -0.000000428 39 1 -0.000000344 -0.000000703 -0.000000498 40 1 -0.000000232 -0.000000333 -0.000000362 41 1 0.000000069 0.000000323 0.000000065 42 1 0.000000322 0.000000987 0.000000357 43 1 0.000000343 0.000000948 0.000000428 44 1 0.000000203 0.000000147 0.000000419 45 1 0.000000126 -0.000000050 0.000000254 46 1 -0.000000123 0.000000347 -0.000000323 47 1 -0.000000119 0.000000499 -0.000000371 48 1 -0.000000024 0.000000609 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000415 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 0.000000049 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= 4.55D-13 DEPred=-1.41D-11 R=-3.23D-02 Trust test=-3.23D-02 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.32774930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85721 D7 -2.95498 0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 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0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11714 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.901435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927260 6.670279 2 9 0 -1.999772 10.814002 2.821653 3 9 0 2.357978 9.390850 -0.063538 4 8 0 1.085911 8.421950 4.459200 5 7 0 1.126930 11.192015 5.092776 6 7 0 2.131423 10.913709 5.954319 7 7 0 2.718902 12.602320 4.576972 8 7 0 -0.490006 7.382044 6.489542 9 7 0 3.765240 4.253749 11.995099 10 6 0 3.058278 11.782586 5.605655 11 6 0 1.499054 12.197950 4.282315 12 6 0 -0.103079 10.428072 5.111498 13 6 0 -0.055679 9.191851 4.174611 14 6 0 -1.349054 8.335762 4.370755 15 6 0 -1.361825 7.112872 3.442870 16 6 0 -1.474882 7.878252 5.800920 17 6 0 -2.192351 7.232027 8.032921 18 6 0 -0.872894 7.015629 7.765429 19 6 0 2.983645 4.723220 11.282518 20 6 0 0.122257 6.433583 8.683385 21 6 0 -0.113989 6.374886 10.060929 22 6 0 0.817817 5.813006 10.915498 23 6 0 2.013632 5.304229 10.400061 24 6 0 2.264836 5.365364 9.027001 25 6 0 1.324002 5.926414 8.180244 26 6 0 0.064277 9.651572 2.725021 27 6 0 1.173750 9.302374 1.959471 28 6 0 1.274967 9.743777 0.651899 29 6 0 0.308093 10.531836 0.054441 30 6 0 -0.803969 10.887750 0.806878 31 6 0 -0.902300 10.445335 2.112537 32 1 0 4.010785 11.832274 6.114236 33 1 0 0.857124 12.599591 3.511677 34 1 0 0.928656 7.988712 5.319975 35 1 0 -2.207870 8.968122 4.136651 36 1 0 -2.742479 7.007102 8.933755 37 1 0 -1.027118 6.786561 10.475318 38 1 0 0.628417 5.773441 11.981763 39 1 0 3.192788 4.971488 8.629100 40 1 0 1.513708 5.969016 7.115018 41 1 0 1.952156 8.688718 2.391537 42 1 0 0.426746 10.856151 -0.972139 43 1 0 -1.595474 11.502518 0.395471 44 1 0 -0.928323 11.083139 4.832863 45 1 0 -0.246528 10.104541 6.141782 46 1 0 -0.475982 6.499785 3.616257 47 1 0 -2.249474 6.504259 3.627355 48 1 0 -1.371543 7.421348 2.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651221 4.233782 4.797091 0.000000 5 N 5.475613 3.882932 5.598862 2.841894 0.000000 6 N 5.959756 5.185587 6.211685 3.088258 1.352301 7 N 7.659742 5.342762 5.654922 4.489546 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368217 9 N 9.343159 12.665875 13.182599 9.019006 10.136186 10 C 7.239557 5.854288 6.192784 4.061830 2.083728 11 C 6.630877 4.036165 5.244426 3.802650 1.344331 12 C 4.115622 2.998296 5.823541 2.421511 1.448062 13 C 4.044335 2.870777 4.881316 1.406047 2.498449 14 C 2.846418 2.994131 5.875224 2.438095 3.848375 15 C 3.699380 3.806737 5.596518 2.956015 5.055244 16 C 1.735502 4.215467 7.167331 2.941680 4.272227 17 C 1.718857 6.326526 9.535127 4.993436 5.945047 18 C 2.540488 6.335488 8.796189 4.092164 5.346454 19 C 8.188876 11.555012 12.284593 7.989973 9.143610 20 C 3.985441 7.619119 9.500133 4.767176 6.045206 21 C 4.700882 8.698795 10.849493 6.083551 7.030445 22 C 6.073392 9.922656 11.649562 6.968662 7.933057 23 C 6.759394 10.193001 11.238592 6.773085 7.976185 24 C 6.291685 9.294131 9.942390 5.621155 7.121996 25 C 4.977410 7.978125 9.001742 4.486709 6.107197 26 C 5.270907 2.370839 3.620097 2.358619 3.018023 27 C 6.426838 3.619339 2.345802 2.651699 3.659309 28 C 7.588975 4.071502 1.345110 4.034663 4.673403 29 C 7.831942 3.614321 2.348999 4.945556 5.146956 30 C 6.918259 2.344078 3.605030 4.794922 4.710613 31 C 5.604867 1.357647 4.059144 3.681562 3.682001 32 H 8.023432 6.928547 6.845233 4.787936 3.125688 33 H 6.819191 3.438941 5.032965 4.289852 2.133996 34 H 4.132135 4.774889 5.743794 0.976401 3.217466 35 H 2.844803 2.275917 6.218300 3.354301 4.120773 36 H 2.454509 7.238915 10.613586 6.056403 6.873059 37 H 4.424727 8.703156 11.371398 6.582786 7.281463 38 H 6.770794 10.780642 12.695129 7.988295 8.778815 39 H 7.115424 9.737766 9.787217 5.807984 7.447706 40 H 4.918461 7.365556 7.997088 3.640503 5.614159 41 H 6.570811 4.507722 2.585551 2.257604 3.774147 42 H 8.863667 4.503623 2.588884 5.988262 6.114430 43 H 7.352681 2.554187 4.505509 5.761390 5.438067 44 H 4.186792 2.294647 6.135011 3.358376 2.074481 45 H 3.531381 3.821054 6.767482 2.727195 2.041911 46 H 4.197086 4.643899 5.470875 2.616254 5.173632 47 H 3.436912 4.391513 6.571431 3.936280 5.960086 48 H 4.593319 3.476462 4.882468 3.361001 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430691 6.419214 0.000000 9 N 9.138678 11.217043 7.629187 0.000000 10 C 1.317411 1.358429 5.721569 9.899908 0.000000 11 C 2.201082 1.318472 5.658724 11.301901 2.086848 12 C 2.437046 3.602312 3.365562 10.023478 3.474633 13 C 3.303872 4.414917 2.970345 10.007213 4.296105 14 C 4.611638 5.898670 2.477257 10.047360 5.729759 15 C 5.740777 6.933437 3.180367 10.373138 6.783890 16 C 4.716245 6.434492 1.300155 8.886155 5.985941 17 C 6.047346 8.056304 2.302716 7.749961 7.359912 18 C 5.244146 7.367386 1.381575 6.857869 6.545427 19 C 8.212073 10.349621 6.489084 1.157180 9.059083 20 C 5.617479 7.852293 2.467263 5.384278 6.834066 21 C 6.519742 8.768124 3.729686 4.825832 7.691291 22 C 7.235747 9.480814 4.874563 3.504871 8.297589 23 C 7.158544 9.363114 5.087010 2.591483 8.126913 24 C 6.343761 8.507788 4.253804 3.506637 7.315456 25 C 5.520850 7.713432 2.875405 4.828102 6.628044 26 C 4.036639 4.379917 4.430532 11.347598 4.669402 27 C 4.412749 4.486474 5.193968 11.529018 4.795577 28 C 5.497082 5.065808 6.539953 12.845624 5.645939 29 C 6.186996 5.527404 7.208931 13.926434 6.320116 30 C 5.925652 5.437277 6.684402 13.786368 6.224624 31 C 4.917534 4.882533 5.358350 12.561318 5.447595 32 H 2.097936 2.150607 6.340546 9.595774 1.080922 33 H 3.229944 2.145013 6.156723 12.250660 3.146001 34 H 3.225624 5.004240 1.936114 8.158029 4.360090 35 H 5.091041 6.137944 3.317046 10.938855 6.149105 36 H 6.920516 8.950682 3.344905 7.700856 8.217681 37 H 6.888336 9.090996 4.065648 5.629526 8.084822 38 H 8.062969 10.287597 5.831206 3.485584 9.092238 39 H 6.602344 8.652971 4.894023 3.488954 7.453212 40 H 5.116521 7.203811 2.530363 5.641518 6.201731 41 H 4.204300 4.547560 4.946231 10.732410 4.596311 42 H 7.133376 6.252656 8.281699 14.929384 7.144971 43 H 6.718426 6.108056 7.438956 14.691265 6.991556 44 H 3.263191 3.959248 4.078580 10.952978 4.120609 45 H 2.518838 4.181065 2.755397 9.197139 3.744997 46 H 5.634521 6.954940 3.005719 9.655964 6.660081 47 H 6.637038 7.922934 3.472513 10.548020 7.742521 48 H 6.093250 6.951982 4.187391 11.338405 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799587 2.545371 1.563387 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976361 2.526769 1.506824 2.481730 17 C 7.235599 4.807751 4.826265 3.916738 4.666105 18 C 6.679421 4.390983 4.277588 3.673322 4.351210 19 C 10.347871 8.952915 8.929082 8.921615 9.276510 20 C 7.381931 5.363309 5.288548 4.937794 5.488800 21 C 8.360763 6.397288 6.525905 6.143980 6.774985 22 C 9.232048 7.472168 7.590728 7.341205 7.891810 23 C 9.231196 7.661796 7.625738 7.539919 7.941499 24 C 8.353604 6.824162 6.600946 6.600310 6.883965 25 C 7.386248 5.631934 5.348990 5.240457 5.573514 26 C 3.311766 2.515201 1.525465 2.537184 2.999011 27 C 3.726364 3.582285 2.535854 3.621211 3.663814 28 C 4.387835 4.717552 3.805882 4.764230 4.654444 29 C 4.697791 5.074806 4.347837 5.118539 5.095036 30 C 4.370264 4.385466 3.844169 4.417124 4.637818 31 C 3.680502 3.103679 2.557370 3.122409 3.617493 32 H 3.130246 4.461069 5.222078 6.632736 7.633733 33 H 1.080404 2.863026 3.589621 4.877035 5.918830 34 H 4.372617 2.656768 1.930886 2.491872 3.088191 35 H 4.918769 2.740789 2.164121 1.091901 2.153851 36 H 8.159130 5.768805 5.885701 4.952569 5.662792 37 H 8.603369 6.548665 6.813811 6.306295 7.047966 38 H 10.065476 8.330739 8.550154 8.270630 8.869488 39 H 8.601455 7.280836 6.943088 7.076734 7.226825 40 H 6.842809 5.148910 4.636339 4.618211 4.802267 41 H 4.011863 3.827209 2.732013 3.865213 3.817206 42 H 5.528069 6.121651 5.430623 6.168658 6.058335 43 H 5.016700 5.061876 4.689568 5.088413 5.348852 44 H 2.727281 1.089852 2.184439 2.817559 4.228832 45 H 3.299550 1.089373 2.176968 2.735083 4.180681 46 H 6.067412 4.219744 2.781301 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027721 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398056 26 C 3.869732 6.254628 5.764738 10.297676 6.772069 27 C 4.878535 7.245948 6.567123 10.543414 7.385568 28 C 6.128153 8.532916 7.915706 11.880052 8.763041 29 C 6.575905 8.988720 8.556739 12.921622 9.554521 30 C 5.869212 8.216301 7.963637 12.731319 9.095980 31 C 4.530114 6.858610 6.612030 11.486154 7.766589 32 H 6.769416 7.957545 7.055270 8.849001 7.132113 33 H 5.741945 7.651908 7.229662 11.267000 8.081228 34 H 2.453672 4.203966 3.189470 7.101995 3.792259 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742538 2.723923 4.582049 2.157934 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183448 5.870706 4.631869 2.673202 3.401298 40 H 3.782024 4.021519 2.685945 4.591381 2.147494 41 H 4.901564 7.150111 6.297527 9.789724 6.929755 42 H 7.639267 10.054106 9.632433 13.940129 10.624545 43 H 6.509126 8.770632 8.658555 13.618186 9.865810 44 H 3.392221 5.164223 5.014744 9.866616 6.127691 45 H 2.565425 3.951452 3.545412 8.112940 4.480143 46 H 2.769607 4.794687 4.199912 8.596323 5.102750 47 H 2.685560 4.465637 4.390915 9.442413 5.585118 48 H 3.436811 5.699331 5.407593 10.257413 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036417 9.076692 9.033583 7.932780 6.724817 27 C 8.709884 9.618358 9.377319 8.163363 7.079386 28 C 10.090018 11.000064 10.736939 9.502246 8.441009 29 C 10.843809 11.852837 11.716168 10.536988 9.395246 30 C 10.318889 11.426610 11.451801 10.367485 9.138361 31 C 8.964760 10.095019 10.179228 9.145855 7.886326 32 H 7.897673 8.335392 8.060539 7.304346 6.809286 33 H 9.087503 10.043697 10.099983 9.205134 8.157499 34 H 5.115485 6.004653 5.847297 4.733854 3.548311 35 H 6.797520 8.066121 8.394968 7.543241 6.170636 36 H 2.929023 4.246043 5.260268 5.270408 4.274568 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272989 9.067213 8.694538 7.427774 6.444690 42 H 11.920684 12.919062 12.754175 11.554658 10.434246 43 H 11.041217 12.201045 12.310006 11.272531 10.010942 44 H 7.082617 8.235397 8.546613 7.776889 6.547499 45 H 5.411802 6.506802 6.803253 6.090258 4.906999 46 H 6.456039 7.444763 7.324447 6.170506 4.939501 47 H 6.779964 7.937452 8.092199 7.129675 5.816565 48 H 7.837401 8.941968 8.944477 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640670 5.631273 6.456286 7.219569 7.227865 33 H 3.152499 3.658037 4.063077 4.065652 3.606323 34 H 3.200944 3.616458 4.999112 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043779 4.091858 36 H 7.308864 8.321404 9.603041 10.028557 9.212133 37 H 8.334659 9.148376 10.514004 11.153679 10.504679 38 H 10.052135 10.639412 12.022787 12.845464 12.372790 39 H 8.157752 8.204696 9.491497 10.619026 10.590721 40 H 5.910511 6.148700 7.488506 8.492619 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980731 4.912111 4.966485 4.032642 45 H 3.460642 4.489141 5.708232 6.127472 5.420827 46 H 3.319630 3.649803 4.730404 5.436795 5.220577 47 H 4.009143 4.725436 5.636444 5.960557 5.409211 48 H 2.672753 3.194917 3.929404 4.240291 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486570 0.000000 33 H 3.113516 4.160248 0.000000 34 H 4.435658 4.990324 4.953309 0.000000 35 H 2.825546 7.126421 4.792948 3.492463 0.000000 36 H 7.857273 8.765760 8.580910 5.244063 5.209954 37 H 9.128982 8.358153 9.264663 5.643383 6.806767 38 H 11.025938 9.087230 10.880762 7.026875 8.932877 39 H 9.444487 7.352826 9.477938 5.017991 8.082220 40 H 7.134378 6.450950 7.574939 2.764713 5.631647 41 H 3.363251 5.289459 4.212924 3.180143 4.519879 42 H 3.383837 8.000928 4.830052 6.932880 6.050255 43 H 2.132238 8.015182 4.114552 6.555060 4.560112 44 H 2.794217 5.157315 2.689420 3.641583 2.568122 45 H 4.096462 4.594620 3.789561 2.556004 3.026361 46 H 4.243853 7.403135 6.244657 2.663188 3.059891 47 H 4.431888 8.588548 6.842324 3.894750 2.516294 48 H 3.073294 7.889844 5.746780 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316790 0.000000 38 H 4.709056 2.456947 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226059 8.822799 10.110566 7.366421 5.468116 42 H 11.089901 12.235994 13.916831 11.595863 9.511450 43 H 9.717339 11.143006 13.115265 11.548785 9.243320 44 H 6.059914 7.092788 9.040083 8.291396 6.109501 45 H 4.859940 5.513424 7.323205 6.660622 4.598716 46 H 5.802600 6.887141 8.469295 6.397199 4.059792 47 H 5.352924 6.961928 8.866368 7.548844 5.158664 48 H 6.692602 8.111350 9.929692 8.104578 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965382 4.506819 0.000000 45 H 4.571991 7.185130 6.065813 1.770810 0.000000 46 H 3.491020 6.391105 6.054260 4.763600 4.407403 47 H 4.894160 6.874334 5.987936 4.915774 4.826611 48 H 3.557137 5.135884 4.550707 4.420697 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791233234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000060 -0.000004 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2611 2493. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000031 -0.000000109 2 9 0.000000292 0.000000543 0.000000364 3 9 0.000000230 0.000000679 0.000000137 4 8 0.000000179 -0.000000146 0.000000258 5 7 -0.000000179 -0.000000069 0.000000356 6 7 0.000000449 -0.000000149 0.000000597 7 7 0.000000572 -0.000000403 0.000000654 8 7 -0.000000168 -0.000000039 -0.000000339 9 7 -0.000000464 -0.000001291 -0.000000576 10 6 0.000000273 -0.000000043 0.000000563 11 6 0.000000326 0.000000305 0.000000655 12 6 0.000000145 -0.000000138 0.000000087 13 6 -0.000000009 0.000000453 0.000000155 14 6 -0.000000024 0.000000371 -0.000000034 15 6 -0.000000136 0.000000475 -0.000000229 16 6 -0.000000015 -0.000000034 -0.000000214 17 6 -0.000000226 -0.000000199 -0.000000257 18 6 -0.000000221 -0.000000261 -0.000000145 19 6 -0.000000423 -0.000001109 -0.000000591 20 6 -0.000000303 -0.000000455 -0.000000267 21 6 -0.000000299 -0.000000682 -0.000000331 22 6 -0.000000277 -0.000000874 -0.000000376 23 6 -0.000000400 -0.000000897 -0.000000392 24 6 -0.000000361 -0.000000725 -0.000000542 25 6 -0.000000098 -0.000000557 -0.000000406 26 6 0.000000021 0.000000474 0.000000146 27 6 0.000000237 0.000000453 0.000000022 28 6 0.000000108 0.000000696 0.000000275 29 6 0.000000216 0.000000845 0.000000291 30 6 0.000000369 0.000000787 0.000000273 31 6 0.000000157 0.000000615 0.000000319 32 1 0.000000198 -0.000000415 0.000000558 33 1 0.000000335 0.000000337 0.000000605 34 1 -0.000000005 0.000000126 -0.000000192 35 1 0.000000081 0.000000445 0.000000016 36 1 -0.000000152 -0.000000285 -0.000000270 37 1 -0.000000196 -0.000000634 -0.000000287 38 1 -0.000000340 -0.000000992 -0.000000415 39 1 -0.000000350 -0.000000759 -0.000000503 40 1 -0.000000260 -0.000000387 -0.000000367 41 1 0.000000069 0.000000379 0.000000060 42 1 0.000000317 0.000000995 0.000000382 43 1 0.000000325 0.000000938 0.000000451 44 1 0.000000231 0.000000250 0.000000359 45 1 0.000000096 -0.000000127 0.000000196 46 1 -0.000000117 0.000000344 -0.000000354 47 1 -0.000000106 0.000000516 -0.000000353 48 1 -0.000000021 0.000000608 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000070 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= -2.86D-11 DEPred=-3.90D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.75513304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51770 0.48230 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 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 0.00000 -0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -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 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.863477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927245 6.670270 2 9 0 -1.999781 10.813994 2.821649 3 9 0 2.357978 9.390868 -0.063539 4 8 0 1.085908 8.421954 4.459198 5 7 0 1.126924 11.192005 5.092793 6 7 0 2.131400 10.913692 5.954356 7 7 0 2.718925 12.602284 4.577006 8 7 0 -0.490008 7.382040 6.489534 9 7 0 3.765254 4.253779 11.995099 10 6 0 3.058272 11.782554 5.605702 11 6 0 1.499076 12.197929 4.282332 12 6 0 -0.103091 10.428071 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335758 4.370748 15 6 0 -1.361825 7.112872 3.442859 16 6 0 -1.474885 7.878243 5.800911 17 6 0 -2.192352 7.232018 8.032913 18 6 0 -0.872893 7.015625 7.765422 19 6 0 2.983656 4.723244 11.282516 20 6 0 0.122260 6.433587 8.683379 21 6 0 -0.113972 6.374922 10.060927 22 6 0 0.817838 5.813048 10.915498 23 6 0 2.013640 5.304246 10.400058 24 6 0 2.264830 5.365348 9.026994 25 6 0 1.323993 5.926392 8.180235 26 6 0 0.064272 9.651574 2.725017 27 6 0 1.173748 9.302382 1.959468 28 6 0 1.274965 9.743788 0.651898 29 6 0 0.308088 10.531844 0.054439 30 6 0 -0.803976 10.887752 0.806875 31 6 0 -0.902307 10.445334 2.112533 32 1 0 4.010770 11.832233 6.114298 33 1 0 0.857165 12.599574 3.511680 34 1 0 0.928655 7.988717 5.319974 35 1 0 -2.207875 8.968117 4.136646 36 1 0 -2.742478 7.007091 8.933749 37 1 0 -1.027090 6.786618 10.475317 38 1 0 0.628450 5.773509 11.981765 39 1 0 3.192772 4.971451 8.629090 40 1 0 1.513688 5.968970 7.115006 41 1 0 1.952157 8.688730 2.391535 42 1 0 0.426741 10.856162 -0.972140 43 1 0 -1.595483 11.502517 0.395469 44 1 0 -0.928326 11.083144 4.832849 45 1 0 -0.246557 10.104540 6.141776 46 1 0 -0.475979 6.499787 3.616242 47 1 0 -2.249472 6.504254 3.627343 48 1 0 -1.371547 7.421351 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475607 3.882947 5.598871 2.841885 0.000000 6 N 5.959733 5.185600 6.211714 3.088253 1.352301 7 N 7.659737 5.342794 5.654922 4.489519 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368202 9 N 9.343159 12.665869 13.182596 9.019001 10.136152 10 C 7.239537 5.854311 6.192807 4.061812 2.083729 11 C 6.630882 4.036195 5.244416 3.802628 1.344332 12 C 4.115623 2.998294 5.823541 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699381 3.806731 5.596519 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272220 17 C 1.718857 6.326525 9.535128 4.993434 5.945031 18 C 2.540488 6.335485 8.796189 4.092161 5.346434 19 C 8.188875 11.555006 12.284590 7.989967 9.143577 20 C 3.985441 7.619115 9.500132 4.767172 6.045180 21 C 4.700883 8.698781 10.849483 6.083537 7.030396 22 C 6.073393 9.922642 11.649552 6.968648 7.933007 23 C 6.759393 10.192995 11.238590 6.773080 7.976154 24 C 6.291684 9.294136 9.942397 5.621161 7.121986 25 C 4.977409 7.978131 9.001751 4.486717 6.107194 26 C 5.270908 2.370839 3.620097 2.358620 3.018033 27 C 6.426840 3.619339 2.345802 2.651701 3.659316 28 C 7.588977 4.071502 1.345110 4.034665 4.673414 29 C 7.831943 3.614321 2.348999 4.945557 5.146972 30 C 6.918259 2.344078 3.605030 4.794923 4.710631 31 C 5.604868 1.357647 4.059144 3.681562 3.682017 32 H 8.023405 6.928570 6.845265 4.787920 3.125689 33 H 6.819209 3.438979 5.032935 4.289828 2.133997 34 H 4.132135 4.774888 5.743797 0.976401 3.217448 35 H 2.844803 2.275914 6.218302 3.354302 4.120775 36 H 2.454510 7.238914 10.613587 6.056400 6.873043 37 H 4.424729 8.703133 11.371380 6.582764 7.281399 38 H 6.770795 10.780622 12.695113 7.988276 8.778753 39 H 7.115423 9.737777 9.787233 5.807999 7.447712 40 H 4.918459 7.365572 7.997107 3.640528 5.614181 41 H 6.570814 4.507722 2.585552 2.257606 3.774148 42 H 8.863668 4.503623 2.588884 5.988263 6.114447 43 H 7.352681 2.554187 4.505509 5.761391 5.438086 44 H 4.186810 2.294642 6.134999 3.358376 2.074482 45 H 3.531369 3.821043 6.767486 2.727202 2.041910 46 H 4.197089 4.643893 5.470873 2.616256 5.173627 47 H 3.436912 4.391509 6.571434 3.936282 5.960084 48 H 4.593319 3.476455 4.882472 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430661 6.419187 0.000000 9 N 9.138626 11.216971 7.629187 0.000000 10 C 1.317411 1.358429 5.721535 9.899831 0.000000 11 C 2.201082 1.318472 5.658709 11.301851 2.086848 12 C 2.437045 3.602312 3.365561 10.023470 3.474633 13 C 3.303873 4.414910 2.970344 10.007208 4.296102 14 C 4.611631 5.898667 2.477257 10.047361 5.729752 15 C 5.740773 6.933431 3.180370 10.373146 6.783884 16 C 4.716226 6.434481 1.300155 8.886155 5.985922 17 C 6.047309 8.056283 2.302716 7.749960 7.359876 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212020 10.349552 6.489084 1.157180 9.059009 20 C 5.617432 7.852247 2.467263 5.384278 6.834011 21 C 6.519666 8.768052 3.729683 4.825832 7.691205 22 C 7.235671 9.480735 4.874561 3.504870 8.297498 23 C 7.158492 9.363051 5.087010 2.591483 8.126843 24 C 6.343739 8.507751 4.253807 3.506637 7.315416 25 C 5.520833 7.713406 2.875409 4.828102 6.628014 26 C 4.036655 4.379924 4.430531 11.347593 4.669416 27 C 4.412770 4.486472 5.193967 11.529014 4.795591 28 C 5.497110 5.065816 6.539953 12.845620 5.645965 29 C 6.187026 5.527429 7.208930 13.926429 6.320150 30 C 5.925678 5.437310 6.684400 13.786363 6.224658 31 C 4.917554 4.882559 5.358349 12.561312 5.447620 32 H 2.097935 2.150607 6.340506 9.595679 1.080922 33 H 3.229944 2.145012 6.156716 12.250619 3.146001 34 H 3.225603 5.004205 1.936113 8.158024 4.360058 35 H 5.091035 6.137951 3.317046 10.938854 6.149104 36 H 6.920476 8.950660 3.344905 7.700854 8.217641 37 H 6.888242 9.090911 4.065642 5.629527 8.084721 38 H 8.062878 10.287502 5.831202 3.485584 9.092130 39 H 6.602343 8.652949 4.894027 3.488954 7.453193 40 H 5.116537 7.203811 2.530371 5.641518 6.201733 41 H 4.204316 4.547540 4.946231 10.732406 4.596314 42 H 7.133408 6.252685 8.281698 14.929380 7.145008 43 H 6.718452 6.108098 7.438954 14.691259 6.991593 44 H 3.263191 3.959253 4.078591 10.952978 4.120611 45 H 2.518835 4.181066 2.755397 9.197141 3.744997 46 H 5.634515 6.954923 3.005724 9.655975 6.660068 47 H 6.637030 7.922929 3.472515 10.548028 7.742512 48 H 6.093254 6.951983 4.187394 11.338413 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894682 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481731 17 C 7.235590 4.807749 4.826263 3.916738 4.666109 18 C 6.679403 4.390980 4.277586 3.673322 4.351214 19 C 10.347825 8.952908 8.929077 8.921615 9.276517 20 C 7.381902 5.363305 5.288545 4.937795 5.488806 21 C 8.360711 6.397266 6.525891 6.143977 6.774993 22 C 9.231992 7.472147 7.590715 7.341202 7.891819 23 C 9.231154 7.661790 7.625734 7.539919 7.941506 24 C 8.353583 6.824173 6.600952 6.600314 6.883969 25 C 7.386236 5.631948 5.348999 5.240462 5.573517 26 C 3.311769 2.515201 1.525466 2.537184 2.999010 27 C 3.726355 3.582285 2.535855 3.621213 3.663815 28 C 4.387834 4.717551 3.805883 4.764231 4.654444 29 C 4.697804 5.074805 4.347838 5.118539 5.095033 30 C 4.370288 4.385465 3.844169 4.417123 4.637814 31 C 3.680524 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222075 6.632726 7.633724 33 H 1.080404 2.863028 3.589616 4.877042 5.918831 34 H 4.372590 2.656766 1.930886 2.491875 3.088198 35 H 4.918780 2.740787 2.164121 1.091901 2.153851 36 H 8.159121 5.768803 5.885700 4.952570 5.662797 37 H 8.603305 6.548628 6.813789 6.306287 7.047975 38 H 10.065408 8.330708 8.550136 8.270625 8.869499 39 H 8.601447 7.280857 6.943102 7.076741 7.226828 40 H 6.842820 5.148943 4.636361 4.618220 4.802266 41 H 4.011842 3.827209 2.732014 3.865215 3.817209 42 H 5.528084 6.121650 5.430623 6.168658 6.058333 43 H 5.016731 5.061874 4.689567 5.088411 5.348847 44 H 2.727287 1.089852 2.184439 2.817566 4.228836 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067400 4.219745 2.781300 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452833 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297671 6.772066 27 C 4.878536 7.245948 6.567122 10.543410 7.385566 28 C 6.128154 8.532916 7.915706 11.880048 8.763039 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216301 7.963635 12.731315 9.095978 31 C 4.530114 6.858609 6.612028 11.486149 7.766587 32 H 6.769392 7.957499 7.055217 8.848908 7.132045 33 H 5.741951 7.651912 7.229655 11.266962 8.081210 34 H 2.453673 4.203964 3.189467 7.101990 3.792255 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870703 4.631869 2.673202 3.401299 40 H 3.782029 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639267 10.054106 9.632432 13.940125 10.624543 43 H 6.509125 8.770631 8.658553 13.618181 9.865807 44 H 3.392235 5.164237 5.014755 9.866617 6.127699 45 H 2.565419 3.951442 3.545407 8.112942 4.480141 46 H 2.769609 4.794693 4.199920 8.596334 5.102760 47 H 2.685559 4.465641 4.390919 9.442421 5.585124 48 H 3.436812 5.699335 5.407598 10.257421 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076680 9.033579 7.932786 6.724826 27 C 8.709872 9.618346 9.377316 8.163370 7.079394 28 C 10.090007 11.000053 10.736936 9.502252 8.441018 29 C 10.843797 11.852825 11.716164 10.536994 9.395254 30 C 10.318876 11.426598 11.451797 10.367490 9.138368 31 C 8.964747 10.095006 10.179224 9.145861 7.886333 32 H 7.897570 8.335281 8.060451 7.304293 6.809245 33 H 9.087466 10.043655 10.099950 9.205120 8.157493 34 H 5.115471 6.004640 5.847293 4.733859 3.548320 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929029 4.246047 5.260266 5.270402 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272978 9.067203 8.694535 7.427782 6.444699 42 H 11.920673 12.919051 12.754171 11.554664 10.434254 43 H 11.041204 12.201032 12.310001 11.272536 10.010949 44 H 7.082607 8.235388 8.546616 7.776907 6.547521 45 H 5.411781 6.506785 6.803254 6.090277 4.907022 46 H 6.456052 7.444778 7.324458 6.170513 4.939506 47 H 6.779977 7.937465 8.092207 7.129674 5.816563 48 H 7.837409 8.941977 8.944485 7.836975 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631292 6.456318 7.219609 7.227902 33 H 3.152495 3.658013 4.063056 4.065649 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987515 5.043780 4.091858 36 H 7.308863 8.321405 9.603042 10.028558 9.212133 37 H 8.334638 9.148357 10.513985 11.153659 10.504658 38 H 10.052118 10.639395 12.022770 12.845446 12.372772 39 H 8.157766 8.204711 9.491511 10.619040 10.590735 40 H 5.910532 6.148721 7.488526 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980722 4.912099 4.966473 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319626 3.649800 4.730400 5.436790 5.220571 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990291 4.953286 0.000000 35 H 2.825546 7.126417 4.792967 3.492464 0.000000 36 H 7.857272 8.765709 8.580916 5.244061 5.209954 37 H 9.128961 8.358035 9.264616 5.643363 6.806757 38 H 11.025920 9.087100 10.880709 7.026858 8.932869 39 H 9.444500 7.352797 9.477933 5.018005 8.082226 40 H 7.134396 6.450945 7.574952 2.764740 5.631655 41 H 3.363251 5.289467 4.212889 3.180146 4.519882 42 H 3.383837 8.000973 4.830050 6.932881 6.050256 43 H 2.132238 8.015223 4.114582 6.555060 4.560111 44 H 2.794208 5.157317 2.689429 3.641585 2.568128 45 H 4.096456 4.594618 3.789566 2.556010 3.026347 46 H 4.243847 7.403120 6.244647 2.663196 3.059891 47 H 4.431886 8.588535 6.842331 3.894755 2.516295 48 H 3.073290 7.889847 5.746783 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822781 10.110550 7.366436 5.468138 42 H 11.089902 12.235974 13.916813 11.595877 9.511468 43 H 9.717339 11.142984 13.115246 11.548798 9.243337 44 H 6.059928 7.092766 9.040065 8.291422 6.109538 45 H 4.859930 5.513384 7.323178 6.660654 4.598758 46 H 5.802608 6.887155 8.469311 6.397203 4.059790 47 H 5.352929 6.961946 8.866386 7.548840 5.158653 48 H 6.692606 8.111357 9.929701 8.104584 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471064 5.965369 4.506807 0.000000 45 H 4.571998 7.185128 6.065805 1.770809 0.000000 46 H 3.491020 6.391099 6.054253 4.763603 4.407403 47 H 4.894163 6.874333 5.987933 4.915781 4.826603 48 H 3.557144 5.135883 4.550701 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797447401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000032 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2596 482. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000000 0.000000066 -0.000000159 2 9 0.000000209 0.000000612 0.000000296 3 9 0.000000144 0.000000707 0.000000196 4 8 -0.000000043 0.000000153 -0.000000098 5 7 0.000000449 0.000000126 0.000000383 6 7 0.000000123 -0.000000343 0.000000363 7 7 0.000000153 0.000000025 0.000000595 8 7 -0.000000075 -0.000000130 -0.000000181 9 7 -0.000000513 -0.000001279 -0.000000638 10 6 0.000000179 -0.000000320 0.000000591 11 6 0.000000358 0.000000083 0.000000618 12 6 0.000000119 0.000000069 0.000000358 13 6 0.000000111 0.000000223 0.000000016 14 6 0.000000035 0.000000234 -0.000000042 15 6 -0.000000012 0.000000468 -0.000000248 16 6 -0.000000073 0.000000132 -0.000000119 17 6 -0.000000169 -0.000000190 -0.000000211 18 6 -0.000000158 -0.000000240 -0.000000281 19 6 -0.000000353 -0.000001151 -0.000000460 20 6 -0.000000188 -0.000000511 -0.000000349 21 6 -0.000000243 -0.000000684 -0.000000352 22 6 -0.000000346 -0.000000880 -0.000000455 23 6 -0.000000362 -0.000000893 -0.000000533 24 6 -0.000000314 -0.000000707 -0.000000400 25 6 -0.000000360 -0.000000453 -0.000000354 26 6 0.000000195 0.000000434 0.000000236 27 6 0.000000099 0.000000478 0.000000182 28 6 0.000000210 0.000000643 0.000000167 29 6 0.000000294 0.000000852 0.000000335 30 6 0.000000252 0.000000809 0.000000358 31 6 0.000000248 0.000000624 0.000000265 32 1 0.000000298 -0.000000393 0.000000604 33 1 0.000000385 0.000000223 0.000000680 34 1 -0.000000070 -0.000000064 -0.000000025 35 1 0.000000055 0.000000426 0.000000007 36 1 -0.000000207 -0.000000286 -0.000000300 37 1 -0.000000257 -0.000000679 -0.000000294 38 1 -0.000000356 -0.000001057 -0.000000421 39 1 -0.000000348 -0.000000707 -0.000000495 40 1 -0.000000226 -0.000000332 -0.000000395 41 1 0.000000078 0.000000338 0.000000048 42 1 0.000000303 0.000000988 0.000000359 43 1 0.000000350 0.000000941 0.000000404 44 1 0.000000234 0.000000233 0.000000354 45 1 0.000000141 -0.000000060 0.000000266 46 1 -0.000000158 0.000000368 -0.000000325 47 1 -0.000000156 0.000000480 -0.000000354 48 1 -0.000000035 0.000000624 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 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= -4.55D-13 DEPred=-2.86D-11 R= 1.59D-02 Trust test= 1.59D-02 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.13801988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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-1.07596 D48 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01254 D49 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 D51 -1.05919 -0.00000 0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 0.00000 0.00000 0.00000 0.00000 -2.10836 D53 1.05006 0.00000 0.00000 0.00000 0.00000 1.05006 D54 1.00148 0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 0.00000 0.00000 0.00000 0.00000 3.09620 D56 -1.09543 0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 -0.00000 0.00000 0.00000 0.00000 -1.14260 D58 0.95211 -0.00000 0.00000 0.00000 0.00000 0.95212 D59 3.04367 -0.00000 0.00000 0.00000 0.00000 3.04367 D60 3.07801 0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98110 0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38360 0.00000 0.00000 -0.00000 -0.00000 2.38360 D64 -0.78870 0.00000 0.00000 -0.00000 -0.00000 -0.78870 D65 -1.74733 0.00000 0.00000 -0.00000 -0.00000 -1.74733 D66 1.36356 0.00000 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-0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-1.053787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927260 6.670278 2 9 0 -1.999772 10.814001 2.821654 3 9 0 2.357977 9.390851 -0.063539 4 8 0 1.085912 8.421949 4.459200 5 7 0 1.126930 11.192015 5.092776 6 7 0 2.131426 10.913706 5.954316 7 7 0 2.718901 12.602321 4.576972 8 7 0 -0.490006 7.382043 6.489542 9 7 0 3.765238 4.253749 11.995101 10 6 0 3.058279 11.782584 5.605652 11 6 0 1.499052 12.197952 4.282318 12 6 0 -0.103078 10.428070 5.111499 13 6 0 -0.055678 9.191851 4.174611 14 6 0 -1.349054 8.335762 4.370755 15 6 0 -1.361825 7.112873 3.442869 16 6 0 -1.474882 7.878251 5.800919 17 6 0 -2.192351 7.232028 8.032920 18 6 0 -0.872894 7.015629 7.765429 19 6 0 2.983644 4.723220 11.282520 20 6 0 0.122257 6.433584 8.683385 21 6 0 -0.113990 6.374886 10.060929 22 6 0 0.817816 5.813005 10.915499 23 6 0 2.013631 5.304230 10.400062 24 6 0 2.264836 5.365365 9.027002 25 6 0 1.324002 5.926414 8.180245 26 6 0 0.064277 9.651572 2.725021 27 6 0 1.173751 9.302374 1.959470 28 6 0 1.274967 9.743778 0.651899 29 6 0 0.308092 10.531836 0.054441 30 6 0 -0.803970 10.887749 0.806878 31 6 0 -0.902300 10.445334 2.112537 32 1 0 4.010787 11.832271 6.114230 33 1 0 0.857120 12.599596 3.511682 34 1 0 0.928657 7.988712 5.319975 35 1 0 -2.207869 8.968122 4.136651 36 1 0 -2.742479 7.007104 8.933756 37 1 0 -1.027120 6.786560 10.475318 38 1 0 0.628416 5.773440 11.981763 39 1 0 3.192788 4.971489 8.629101 40 1 0 1.513709 5.969017 7.115019 41 1 0 1.952157 8.688719 2.391537 42 1 0 0.426745 10.856151 -0.972139 43 1 0 -1.595475 11.502517 0.395472 44 1 0 -0.928322 11.083138 4.832864 45 1 0 -0.246526 10.104539 6.141782 46 1 0 -0.475982 6.499784 3.616256 47 1 0 -2.249474 6.504259 3.627354 48 1 0 -1.371543 7.421349 2.396182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651222 4.233782 4.797091 0.000000 5 N 5.475612 3.882931 5.598862 2.841895 0.000000 6 N 5.959757 5.185586 6.211682 3.088256 1.352301 7 N 7.659741 5.342762 5.654922 4.489547 2.188467 8 N 2.551626 5.245105 7.422209 2.772583 4.368218 9 N 9.343159 12.665874 13.182602 9.019007 10.136187 10 C 7.239557 5.854287 6.192781 4.061829 2.083728 11 C 6.630876 4.036165 5.244429 3.802653 1.344331 12 C 4.115621 2.998296 5.823541 2.421511 1.448062 13 C 4.044335 2.870777 4.881316 1.406047 2.498449 14 C 2.846418 2.994130 5.875224 2.438095 3.848375 15 C 3.699380 3.806735 5.596518 2.956015 5.055244 16 C 1.735502 4.215466 7.167331 2.941680 4.272227 17 C 1.718857 6.326525 9.535128 4.993436 5.945046 18 C 2.540488 6.335487 8.796190 4.092165 5.346454 19 C 8.188875 11.555011 12.284595 7.989974 9.143611 20 C 3.985441 7.619118 9.500135 4.767177 6.045206 21 C 4.700882 8.698794 10.849494 6.083552 7.030445 22 C 6.073391 9.922655 11.649564 6.968663 7.933057 23 C 6.759394 10.193000 11.238594 6.773085 7.976186 24 C 6.291685 9.294130 9.942392 5.621156 7.121995 25 C 4.977410 7.978124 9.001744 4.486709 6.107196 26 C 5.270906 2.370839 3.620097 2.358619 3.018023 27 C 6.426838 3.619339 2.345802 2.651699 3.659309 28 C 7.588975 4.071502 1.345110 4.034664 4.673403 29 C 7.831941 3.614321 2.348999 4.945556 5.146956 30 C 6.918257 2.344078 3.605030 4.794922 4.710613 31 C 5.604866 1.357647 4.059144 3.681562 3.682001 32 H 8.023433 6.928546 6.845228 4.787935 3.125688 33 H 6.819189 3.438942 5.032973 4.289856 2.133996 34 H 4.132135 4.774889 5.743795 0.976401 3.217465 35 H 2.844803 2.275915 6.218300 3.354301 4.120772 36 H 2.454509 7.238913 10.613586 6.056403 6.873059 37 H 4.424727 8.703155 11.371399 6.582787 7.281464 38 H 6.770793 10.780641 12.695131 7.988296 8.778816 39 H 7.115424 9.737765 9.787220 5.807984 7.447705 40 H 4.918461 7.365555 7.997089 3.640503 5.614158 41 H 6.570812 4.507722 2.585551 2.257604 3.774147 42 H 8.863666 4.503623 2.588884 5.988262 6.114430 43 H 7.352680 2.554187 4.505509 5.761390 5.438067 44 H 4.186791 2.294647 6.135012 3.358376 2.074481 45 H 3.531381 3.821055 6.767481 2.727194 2.041911 46 H 4.197087 4.643898 5.470876 2.616254 5.173632 47 H 3.436912 4.391512 6.571432 3.936280 5.960086 48 H 4.593319 3.476461 4.882468 3.361001 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430691 6.419215 0.000000 9 N 9.138679 11.217045 7.629188 0.000000 10 C 1.317411 1.358429 5.721569 9.899909 0.000000 11 C 2.201082 1.318472 5.658726 11.301902 2.086848 12 C 2.437046 3.602312 3.365561 10.023477 3.474633 13 C 3.303871 4.414917 2.970345 10.007213 4.296104 14 C 4.611637 5.898670 2.477257 10.047361 5.729759 15 C 5.740775 6.933438 3.180367 10.373140 6.783889 16 C 4.716246 6.434493 1.300155 8.886155 5.985941 17 C 6.047347 8.056304 2.302716 7.749960 7.359913 18 C 5.244147 7.367386 1.381575 6.857869 6.545428 19 C 8.212073 10.349623 6.489084 1.157180 9.059085 20 C 5.617480 7.852293 2.467263 5.384278 6.834067 21 C 6.519744 8.768125 3.729686 4.825832 7.691293 22 C 7.235748 9.480815 4.874563 3.504871 8.297591 23 C 7.158545 9.363115 5.087010 2.591483 8.126914 24 C 6.343760 8.507789 4.253804 3.506637 7.315456 25 C 5.520849 7.713433 2.875405 4.828102 6.628044 26 C 4.036637 4.379917 4.430532 11.347598 4.669400 27 C 4.412746 4.486474 5.193968 11.529020 4.795574 28 C 5.497080 5.065808 6.539954 12.845626 5.645937 29 C 6.186994 5.527404 7.208931 13.926435 6.320114 30 C 5.925651 5.437277 6.684401 13.786368 6.224623 31 C 4.917533 4.882533 5.358350 12.561318 5.447594 32 H 2.097936 2.150607 6.340547 9.595776 1.080922 33 H 3.229944 2.145012 6.156725 12.250661 3.146001 34 H 3.225622 5.004240 1.936114 8.158029 4.360088 35 H 5.091040 6.137944 3.317046 10.938855 6.149104 36 H 6.920517 8.950681 3.344906 7.700856 8.217681 37 H 6.888338 9.090997 4.065649 5.629526 8.084824 38 H 8.062971 10.287598 5.831206 3.485584 9.092241 39 H 6.602342 8.652972 4.894023 3.488955 7.453211 40 H 5.116518 7.203811 2.530363 5.641518 6.201730 41 H 4.204296 4.547560 4.946232 10.732412 4.596308 42 H 7.133374 6.252657 8.281699 14.929386 7.144969 43 H 6.718425 6.108057 7.438956 14.691265 6.991555 44 H 3.263192 3.959247 4.078579 10.952976 4.120609 45 H 2.518839 4.181065 2.755396 9.197137 3.744998 46 H 5.634519 6.954941 3.005720 9.655966 6.660081 47 H 6.637037 7.922934 3.472514 10.548021 7.742520 48 H 6.093248 6.951982 4.187391 11.338406 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799587 2.545370 1.563387 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976361 2.526769 1.506824 2.481730 17 C 7.235598 4.807750 4.826265 3.916738 4.666105 18 C 6.679421 4.390982 4.277588 3.673322 4.351211 19 C 10.347872 8.952914 8.929082 8.921615 9.276511 20 C 7.381931 5.363308 5.288548 4.937795 5.488801 21 C 8.360763 6.397287 6.525905 6.143981 6.774986 22 C 9.232048 7.472167 7.590728 7.341205 7.891811 23 C 9.231197 7.661795 7.625738 7.539919 7.941500 24 C 8.353604 6.824161 6.600946 6.600310 6.883966 25 C 7.386248 5.631933 5.348990 5.240457 5.573515 26 C 3.311768 2.515201 1.525465 2.537184 2.999011 27 C 3.726367 3.582285 2.535855 3.621212 3.663814 28 C 4.387839 4.717552 3.805882 4.764230 4.654444 29 C 4.697794 5.074807 4.347837 5.118539 5.095035 30 C 4.370266 4.385466 3.844169 4.417123 4.637817 31 C 3.680504 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222077 6.632735 7.633731 33 H 1.080404 2.863026 3.589624 4.877037 5.918833 34 H 4.372618 2.656767 1.930886 2.491872 3.088191 35 H 4.918769 2.740789 2.164121 1.091901 2.153851 36 H 8.159128 5.768804 5.885701 4.952569 5.662793 37 H 8.603369 6.548664 6.813812 6.306295 7.047967 38 H 10.065477 8.330738 8.550155 8.270630 8.869489 39 H 8.601456 7.280834 6.943088 7.076735 7.226827 40 H 6.842810 5.148908 4.636338 4.618211 4.802268 41 H 4.011867 3.827209 2.732014 3.865214 3.817207 42 H 5.528072 6.121651 5.430623 6.168658 6.058334 43 H 5.016702 5.061877 4.689568 5.088412 5.348851 44 H 2.727280 1.089852 2.184439 2.817558 4.228832 45 H 3.299550 1.089373 2.176967 2.735083 4.180681 46 H 6.067414 4.219744 2.781301 2.168488 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718031 3.027721 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159880 3.753807 2.486928 3.718360 1.398056 26 C 3.869732 6.254628 5.764738 10.297676 6.772069 27 C 4.878535 7.245949 6.567124 10.543416 7.385569 28 C 6.128153 8.532916 7.915707 11.880054 8.763042 29 C 6.575904 8.988720 8.556739 12.921623 9.554522 30 C 5.869212 8.216300 7.963636 12.731320 9.095980 31 C 4.530114 6.858609 6.612030 11.486154 7.766589 32 H 6.769417 7.957546 7.055271 8.849002 7.132114 33 H 5.741945 7.651906 7.229661 11.267001 8.081228 34 H 2.453672 4.203967 3.189470 7.101996 3.792259 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932290 37 H 4.821025 2.742537 2.723923 4.582049 2.157934 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183447 5.870706 4.631869 2.673202 3.401298 40 H 3.782024 4.021519 2.685945 4.591381 2.147494 41 H 4.901565 7.150113 6.297528 9.789726 6.929757 42 H 7.639266 10.054105 9.632433 13.940130 10.624545 43 H 6.509125 8.770631 8.658554 13.618187 9.865810 44 H 3.392220 5.164221 5.014742 9.866615 6.127690 45 H 2.565425 3.951450 3.545410 8.112939 4.480141 46 H 2.769608 4.794688 4.199914 8.596324 5.102752 47 H 2.685560 4.465638 4.390915 9.442414 5.585119 48 H 3.436811 5.699332 5.407594 10.257414 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036417 9.076692 9.033583 7.932780 6.724818 27 C 8.709885 9.618359 9.377321 8.163364 7.079387 28 C 10.090019 11.000065 10.736941 9.502247 8.441010 29 C 10.843809 11.852837 11.716169 10.536989 9.395247 30 C 10.318889 11.426610 11.451801 10.367485 9.138361 31 C 8.964760 10.095019 10.179228 9.145856 7.886326 32 H 7.897675 8.335394 8.060540 7.304345 6.809286 33 H 9.087503 10.043697 10.099983 9.205135 8.157500 34 H 5.115486 6.004654 5.847298 4.733854 3.548311 35 H 6.797520 8.066121 8.394968 7.543241 6.170636 36 H 2.929023 4.246043 5.260268 5.270409 4.274568 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272990 9.067215 8.694540 7.427776 6.444691 42 H 11.920685 12.919063 12.754176 11.554659 10.434247 43 H 11.041217 12.201044 12.310006 11.272531 10.010942 44 H 7.082615 8.235395 8.546611 7.776888 6.547497 45 H 5.411801 6.506801 6.803251 6.090255 4.906996 46 H 6.456040 7.444765 7.324449 6.170508 4.939503 47 H 6.779964 7.937453 8.092200 7.129676 5.816567 48 H 7.837402 8.941969 8.944478 7.836970 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640668 5.631269 6.456283 7.219566 7.227863 33 H 3.152504 3.658044 4.063084 4.065658 3.606328 34 H 3.200944 3.616458 4.999112 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043778 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212132 37 H 8.334659 9.148377 10.514005 11.153679 10.504679 38 H 10.052136 10.639413 12.022788 12.845464 12.372790 39 H 8.157752 8.204697 9.491498 10.619027 10.590722 40 H 5.910512 6.148701 7.488507 8.492620 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980731 4.912112 4.966486 4.032643 45 H 3.460641 4.489141 5.708232 6.127472 5.420827 46 H 3.319630 3.649803 4.730404 5.436795 5.220576 47 H 4.009143 4.725436 5.636444 5.960556 5.409210 48 H 2.672753 3.194917 3.929404 4.240290 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486568 0.000000 33 H 3.113520 4.160248 0.000000 34 H 4.435657 4.990323 4.953311 0.000000 35 H 2.825545 7.126420 4.792948 3.492463 0.000000 36 H 7.857272 8.765761 8.580907 5.244064 5.209953 37 H 9.128982 8.358157 9.264662 5.643385 6.806767 38 H 11.025938 9.087234 10.880762 7.026876 8.932877 39 H 9.444487 7.352825 9.477940 5.017992 8.082220 40 H 7.134377 6.450948 7.574940 2.764712 5.631647 41 H 3.363251 5.289454 4.212931 3.180144 4.519879 42 H 3.383837 8.000925 4.830059 6.932880 6.050254 43 H 2.132238 8.015180 4.114556 6.555059 4.560111 44 H 2.794218 5.157316 2.689419 3.641583 2.568121 45 H 4.096462 4.594620 3.789561 2.556003 3.026361 46 H 4.243852 7.403134 6.244661 2.663189 3.059891 47 H 4.431887 8.588547 6.842327 3.894750 2.516293 48 H 3.073293 7.889842 5.746784 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709056 2.456947 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822801 10.110568 7.366422 5.468117 42 H 11.089900 12.235994 13.916832 11.595864 9.511451 43 H 9.717338 11.143006 13.115264 11.548786 9.243320 44 H 6.059912 7.092787 9.040082 8.291394 6.109499 45 H 4.859938 5.513424 7.323204 6.660619 4.598713 46 H 5.802602 6.887142 8.469297 6.397201 4.059794 47 H 5.352925 6.961929 8.866369 7.548846 5.158666 48 H 6.692603 8.111351 9.929693 8.104580 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965383 4.506820 0.000000 45 H 4.571991 7.185130 6.065813 1.770810 0.000000 46 H 3.491021 6.391104 6.054259 4.763600 4.407402 47 H 4.894161 6.874332 5.987934 4.915773 4.826610 48 H 3.557138 5.135883 4.550706 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791243893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000031 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000131 0.000000050 -0.000000132 2 9 0.000000285 0.000000555 0.000000343 3 9 0.000000234 0.000000684 0.000000136 4 8 0.000000120 -0.000000098 0.000000212 5 7 -0.000000106 -0.000000189 0.000000572 6 7 0.000000182 0.000000054 0.000000389 7 7 0.000000747 -0.000000173 0.000000679 8 7 -0.000000125 -0.000000033 -0.000000214 9 7 -0.000000522 -0.000001227 -0.000000637 10 6 0.000000307 -0.000000185 0.000000632 11 6 0.000000232 -0.000000046 0.000000632 12 6 0.000000292 0.000000080 0.000000169 13 6 0.000000020 0.000000378 0.000000179 14 6 -0.000000019 0.000000389 -0.000000080 15 6 -0.000000163 0.000000441 -0.000000250 16 6 -0.000000075 -0.000000009 -0.000000204 17 6 -0.000000137 -0.000000207 -0.000000306 18 6 -0.000000218 -0.000000294 -0.000000137 19 6 -0.000000141 -0.000001302 -0.000000321 20 6 -0.000000299 -0.000000453 -0.000000285 21 6 -0.000000302 -0.000000612 -0.000000411 22 6 -0.000000442 -0.000000748 -0.000000287 23 6 -0.000000464 -0.000000842 -0.000000477 24 6 -0.000000347 -0.000000752 -0.000000754 25 6 -0.000000206 -0.000000581 -0.000000424 26 6 0.000000065 0.000000435 0.000000112 27 6 0.000000199 0.000000462 0.000000055 28 6 0.000000138 0.000000692 0.000000292 29 6 0.000000241 0.000000843 0.000000268 30 6 0.000000327 0.000000811 0.000000288 31 6 0.000000144 0.000000608 0.000000327 32 1 0.000000213 -0.000000388 0.000000563 33 1 0.000000334 0.000000348 0.000000536 34 1 0.000000015 0.000000091 -0.000000178 35 1 0.000000069 0.000000434 0.000000028 36 1 -0.000000149 -0.000000281 -0.000000293 37 1 -0.000000158 -0.000000612 -0.000000284 38 1 -0.000000295 -0.000000960 -0.000000373 39 1 -0.000000336 -0.000000814 -0.000000493 40 1 -0.000000272 -0.000000437 -0.000000342 41 1 0.000000061 0.000000375 0.000000059 42 1 0.000000320 0.000000998 0.000000373 43 1 0.000000319 0.000000943 0.000000449 44 1 0.000000201 0.000000203 0.000000362 45 1 0.000000067 -0.000000087 0.000000156 46 1 -0.000000095 0.000000340 -0.000000342 47 1 -0.000000101 0.000000510 -0.000000362 48 1 -0.000000026 0.000000607 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000121 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 3.59D-11 DEPred=-1.05D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.67787167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19014 0.80986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88984 0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 -0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 0.00000 -0.00000 0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 -0.00000 0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 0.00000 -0.00000 2.09185 A70 2.09004 0.00000 -0.00000 0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 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Maximum Force 0.000001 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=-6.670052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927249 6.670272 2 9 0 -1.999779 10.813995 2.821650 3 9 0 2.357979 9.390865 -0.063538 4 8 0 1.085909 8.421952 4.459198 5 7 0 1.126925 11.192006 5.092790 6 7 0 2.131404 10.913694 5.954348 7 7 0 2.718919 12.602292 4.577001 8 7 0 -0.490008 7.382040 6.489535 9 7 0 3.765252 4.253774 11.995098 10 6 0 3.058272 11.782560 5.605693 11 6 0 1.499070 12.197933 4.282330 12 6 0 -0.103088 10.428070 5.111496 13 6 0 -0.055684 9.191851 4.174608 14 6 0 -1.349057 8.335759 4.370749 15 6 0 -1.361826 7.112872 3.442860 16 6 0 -1.474885 7.878244 5.800912 17 6 0 -2.192351 7.232021 8.032915 18 6 0 -0.872894 7.015626 7.765423 19 6 0 2.983655 4.723240 11.282516 20 6 0 0.122260 6.433586 8.683380 21 6 0 -0.113974 6.374917 10.060927 22 6 0 0.817835 5.813042 10.915498 23 6 0 2.013639 5.304243 10.400058 24 6 0 2.264830 5.365350 9.026994 25 6 0 1.323994 5.926395 8.180236 26 6 0 0.064273 9.651573 2.725018 27 6 0 1.173749 9.302381 1.959469 28 6 0 1.274966 9.743787 0.651898 29 6 0 0.308090 10.531843 0.054440 30 6 0 -0.803975 10.887751 0.806876 31 6 0 -0.902305 10.445334 2.112534 32 1 0 4.010772 11.832241 6.114287 33 1 0 0.857156 12.599578 3.511681 34 1 0 0.928654 7.988715 5.319974 35 1 0 -2.207874 8.968117 4.136646 36 1 0 -2.742478 7.007095 8.933751 37 1 0 -1.027094 6.786610 10.475317 38 1 0 0.628445 5.773499 11.981765 39 1 0 3.192774 4.971456 8.629091 40 1 0 1.513690 5.968976 7.115008 41 1 0 1.952157 8.688728 2.391536 42 1 0 0.426743 10.856160 -0.972139 43 1 0 -1.595481 11.502517 0.395469 44 1 0 -0.928326 11.083142 4.832852 45 1 0 -0.246551 10.104539 6.141778 46 1 0 -0.475980 6.499786 3.616244 47 1 0 -2.249473 6.504255 3.627344 48 1 0 -1.371546 7.421350 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797092 0.000000 5 N 5.475607 3.882944 5.598868 2.841887 0.000000 6 N 5.959736 5.185597 6.211707 3.088254 1.352301 7 N 7.659736 5.342788 5.654922 4.489526 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368205 9 N 9.343159 12.665869 13.182596 9.019001 10.136157 10 C 7.239539 5.854306 6.192802 4.061816 2.083728 11 C 6.630879 4.036189 5.244419 3.802633 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699381 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272221 17 C 1.718857 6.326524 9.535128 4.993434 5.945033 18 C 2.540488 6.335486 8.796189 4.092161 5.346437 19 C 8.188875 11.555007 12.284590 7.989968 9.143582 20 C 3.985441 7.619115 9.500132 4.767172 6.045184 21 C 4.700883 8.698783 10.849484 6.083539 7.030403 22 C 6.073392 9.922644 11.649553 6.968650 7.933014 23 C 6.759393 10.192996 11.238589 6.773080 7.976159 24 C 6.291684 9.294135 9.942395 5.621160 7.121988 25 C 4.977409 7.978130 9.001749 4.486716 6.107194 26 C 5.270907 2.370839 3.620097 2.358620 3.018031 27 C 6.426839 3.619339 2.345802 2.651700 3.659314 28 C 7.588977 4.071502 1.345110 4.034664 4.673412 29 C 7.831943 3.614321 2.348999 4.945557 5.146968 30 C 6.918259 2.344078 3.605030 4.794922 4.710627 31 C 5.604867 1.357647 4.059144 3.681562 3.682014 32 H 8.023409 6.928565 6.845258 4.787924 3.125689 33 H 6.819204 3.438972 5.032942 4.289834 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217452 35 H 2.844803 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238914 10.613587 6.056400 6.873044 37 H 4.424729 8.703136 11.371383 6.582767 7.281409 38 H 6.770795 10.780625 12.695115 7.988278 8.778763 39 H 7.115423 9.737775 9.787229 5.807996 7.447711 40 H 4.918459 7.365569 7.997104 3.640524 5.614178 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863668 4.503623 2.588884 5.988262 6.114443 43 H 7.352681 2.554187 4.505509 5.761390 5.438082 44 H 4.186805 2.294644 6.135001 3.358376 2.074482 45 H 3.531370 3.821045 6.767485 2.727200 2.041910 46 H 4.197089 4.643894 5.470874 2.616255 5.173628 47 H 3.436913 4.391509 6.571434 3.936281 5.960084 48 H 4.593319 3.476456 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419192 0.000000 9 N 9.138635 11.216984 7.629187 0.000000 10 C 1.317411 1.358429 5.721542 9.899845 0.000000 11 C 2.201082 1.318472 5.658712 11.301860 2.086848 12 C 2.437045 3.602312 3.365561 10.023471 3.474633 13 C 3.303873 4.414912 2.970344 10.007208 4.296103 14 C 4.611632 5.898667 2.477257 10.047360 5.729754 15 C 5.740773 6.933433 3.180369 10.373145 6.783885 16 C 4.716229 6.434483 1.300155 8.886155 5.985925 17 C 6.047315 8.056285 2.302716 7.749960 7.359882 18 C 5.244114 7.367360 1.381575 6.857869 6.545392 19 C 8.212029 10.349564 6.489084 1.157180 9.059022 20 C 5.617440 7.852255 2.467263 5.384278 6.834021 21 C 6.519679 8.768063 3.729683 4.825832 7.691220 22 C 7.235683 9.480747 4.874561 3.504871 8.297513 23 C 7.158501 9.363062 5.087010 2.591484 8.126855 24 C 6.343743 8.507759 4.253806 3.506637 7.315424 25 C 5.520837 7.713412 2.875408 4.828102 6.628021 26 C 4.036651 4.379923 4.430531 11.347593 4.669413 27 C 4.412765 4.486473 5.193967 11.529014 4.795588 28 C 5.497103 5.065815 6.539953 12.845619 5.645959 29 C 6.187019 5.527424 7.208930 13.926429 6.320143 30 C 5.925673 5.437304 6.684400 13.786363 6.224651 31 C 4.917550 4.882554 5.358349 12.561313 5.447615 32 H 2.097936 2.150607 6.340514 9.595696 1.080922 33 H 3.229944 2.145012 6.156718 12.250626 3.146001 34 H 3.225607 5.004213 1.936112 8.158024 4.360065 35 H 5.091036 6.137950 3.317046 10.938854 6.149104 36 H 6.920482 8.950662 3.344906 7.700855 8.217647 37 H 6.888258 9.090924 4.065643 5.629527 8.084737 38 H 8.062892 10.287517 5.831203 3.485584 9.092148 39 H 6.602344 8.652955 4.894026 3.488954 7.453198 40 H 5.116535 7.203813 2.530369 5.641518 6.201735 41 H 4.204312 4.547545 4.946231 10.732406 4.596313 42 H 7.133401 6.252680 8.281699 14.929380 7.145001 43 H 6.718446 6.108090 7.438955 14.691260 6.991586 44 H 3.263191 3.959251 4.078588 10.952977 4.120610 45 H 2.518836 4.181066 2.755396 9.197139 3.744996 46 H 5.634516 6.954928 3.005723 9.655973 6.660071 47 H 6.637031 7.922930 3.472515 10.548027 7.742514 48 H 6.093253 6.951983 4.187393 11.338412 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481730 17 C 7.235591 4.807748 4.826263 3.916738 4.666108 18 C 6.679406 4.390980 4.277586 3.673322 4.351214 19 C 10.347833 8.952908 8.929078 8.921615 9.276516 20 C 7.381906 5.363304 5.288545 4.937795 5.488805 21 C 8.360719 6.397268 6.525893 6.143977 6.774992 22 C 9.232000 7.472150 7.590717 7.341202 7.891817 23 C 9.231161 7.661790 7.625734 7.539919 7.941504 24 C 8.353587 6.824170 6.600951 6.600313 6.883968 25 C 7.386238 5.631945 5.348997 5.240461 5.573516 26 C 3.311769 2.515201 1.525466 2.537184 2.999010 27 C 3.726358 3.582285 2.535855 3.621213 3.663815 28 C 4.387834 4.717551 3.805883 4.764230 4.654444 29 C 4.697802 5.074806 4.347837 5.118539 5.095034 30 C 4.370283 4.385465 3.844169 4.417123 4.637815 31 C 3.680519 3.103678 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632728 7.633726 33 H 1.080404 2.863027 3.589617 4.877041 5.918831 34 H 4.372596 2.656767 1.930886 2.491874 3.088196 35 H 4.918777 2.740787 2.164121 1.091901 2.153851 36 H 8.159120 5.768802 5.885700 4.952570 5.662796 37 H 8.603314 6.548633 6.813792 6.306288 7.047974 38 H 10.065418 8.330712 8.550138 8.270626 8.869497 39 H 8.601450 7.280853 6.943100 7.076739 7.226827 40 H 6.842820 5.148937 4.636357 4.618218 4.802265 41 H 4.011847 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016726 5.061875 4.689567 5.088412 5.348848 44 H 2.727285 1.089852 2.184439 2.817565 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764736 10.297671 6.772066 27 C 4.878536 7.245948 6.567122 10.543410 7.385566 28 C 6.128154 8.532916 7.915706 11.880048 8.763039 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216301 7.963635 12.731315 9.095978 31 C 4.530114 6.858609 6.612028 11.486149 7.766587 32 H 6.769396 7.957506 7.055227 8.848924 7.132057 33 H 5.741949 7.651910 7.229655 11.266969 8.081212 34 H 2.453672 4.203964 3.189467 7.101991 3.792255 35 H 2.120113 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639267 10.054106 9.632432 13.940125 10.624543 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392232 5.164233 5.014752 9.866616 6.127696 45 H 2.565420 3.951443 3.545407 8.112940 4.480140 46 H 2.769609 4.794693 4.199919 8.596332 5.102758 47 H 2.685560 4.465642 4.390919 9.442420 5.585123 48 H 3.436812 5.699334 5.407597 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076681 9.033579 7.932784 6.724824 27 C 8.709874 9.618347 9.377316 8.163368 7.079392 28 C 10.090008 11.000054 10.736936 9.502251 8.441016 29 C 10.843798 11.852826 11.716164 10.536993 9.395253 30 C 10.318878 11.426599 11.451797 10.367489 9.138367 31 C 8.964749 10.095008 10.179224 9.145860 7.886332 32 H 7.897588 8.335300 8.060467 7.304304 6.809254 33 H 9.087471 10.043661 10.099955 9.205123 8.157495 34 H 5.115473 6.004642 5.847293 4.733858 3.548318 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929028 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272979 9.067203 8.694535 7.427780 6.444697 42 H 11.920674 12.919052 12.754171 11.554663 10.434252 43 H 11.041206 12.201033 12.310001 11.272535 10.010947 44 H 7.082607 8.235388 8.546614 7.776903 6.547516 45 H 5.411783 6.506786 6.803253 6.090273 4.907017 46 H 6.456050 7.444775 7.324456 6.170511 4.939505 47 H 6.779976 7.937464 8.092206 7.129674 5.816563 48 H 7.837407 8.941975 8.944483 7.836973 6.554098 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631288 6.456312 7.219601 7.227895 33 H 3.152496 3.658019 4.063061 4.065651 3.606338 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308863 8.321404 9.603042 10.028557 9.212132 37 H 8.334641 9.148360 10.513987 11.153662 10.504661 38 H 10.052120 10.639397 12.022772 12.845448 12.372774 39 H 8.157763 8.204708 9.491508 10.619037 10.590732 40 H 5.910528 6.148717 7.488522 8.492634 8.328172 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912102 4.966475 4.032633 45 H 3.460641 4.489144 5.708234 6.127470 5.420823 46 H 3.319627 3.649801 4.730402 5.436791 5.220572 47 H 4.009143 4.725438 5.636445 5.960557 5.409210 48 H 2.672753 3.194920 3.929406 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990298 4.953291 0.000000 35 H 2.825546 7.126418 4.792963 3.492464 0.000000 36 H 7.857272 8.765717 8.580913 5.244061 5.209954 37 H 9.128964 8.358055 9.264622 5.643366 6.806759 38 H 11.025922 9.087122 10.880716 7.026861 8.932871 39 H 9.444497 7.352804 9.477935 5.018002 8.082225 40 H 7.134393 6.450948 7.574951 2.764735 5.631654 41 H 3.363251 5.289466 4.212897 3.180145 4.519881 42 H 3.383837 8.000964 4.830052 6.932881 6.050256 43 H 2.132238 8.015215 4.114577 6.555060 4.560111 44 H 2.794210 5.157316 2.689426 3.641585 2.568127 45 H 4.096457 4.594618 3.789564 2.556009 3.026350 46 H 4.243848 7.403124 6.244650 2.663194 3.059891 47 H 4.431886 8.588538 6.842330 3.894754 2.516294 48 H 3.073291 7.889846 5.746782 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822784 10.110552 7.366433 5.468134 42 H 11.089901 12.235977 13.916815 11.595874 9.511465 43 H 9.717339 11.142988 13.115248 11.548795 9.243334 44 H 6.059924 7.092768 9.040066 8.291417 6.109531 45 H 4.859930 5.513390 7.323181 6.660648 4.598750 46 H 5.802607 6.887153 8.469308 6.397201 4.059790 47 H 5.352929 6.961944 8.866384 7.548840 5.158654 48 H 6.692605 8.111356 9.929700 8.104582 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491021 6.391101 6.054254 4.763603 4.407403 47 H 4.894163 6.874333 5.987933 4.915780 4.826605 48 H 3.557143 5.135883 4.550702 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797195526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000089 0.000000094 -0.000000160 2 9 0.000000235 0.000000605 0.000000317 3 9 0.000000176 0.000000689 0.000000174 4 8 0.000000025 0.000000082 0.000000001 5 7 0.000000187 0.000000026 0.000000356 6 7 0.000000282 -0.000000266 0.000000453 7 7 0.000000260 -0.000000061 0.000000654 8 7 -0.000000133 -0.000000083 -0.000000198 9 7 -0.000000492 -0.000001292 -0.000000610 10 6 0.000000298 -0.000000240 0.000000572 11 6 0.000000356 0.000000174 0.000000596 12 6 0.000000106 0.000000054 0.000000276 13 6 0.000000058 0.000000214 0.000000100 14 6 -0.000000004 0.000000317 -0.000000071 15 6 -0.000000090 0.000000450 -0.000000254 16 6 -0.000000035 0.000000077 -0.000000122 17 6 -0.000000150 -0.000000188 -0.000000244 18 6 -0.000000150 -0.000000271 -0.000000273 19 6 -0.000000350 -0.000001150 -0.000000482 20 6 -0.000000227 -0.000000478 -0.000000324 21 6 -0.000000268 -0.000000686 -0.000000351 22 6 -0.000000385 -0.000000881 -0.000000391 23 6 -0.000000378 -0.000000894 -0.000000488 24 6 -0.000000306 -0.000000696 -0.000000498 25 6 -0.000000270 -0.000000479 -0.000000389 26 6 0.000000130 0.000000461 0.000000160 27 6 0.000000126 0.000000476 0.000000137 28 6 0.000000195 0.000000678 0.000000191 29 6 0.000000255 0.000000838 0.000000321 30 6 0.000000279 0.000000810 0.000000361 31 6 0.000000236 0.000000611 0.000000241 32 1 0.000000251 -0.000000406 0.000000575 33 1 0.000000384 0.000000249 0.000000687 34 1 -0.000000035 -0.000000021 -0.000000063 35 1 0.000000071 0.000000410 0.000000027 36 1 -0.000000193 -0.000000290 -0.000000289 37 1 -0.000000237 -0.000000684 -0.000000297 38 1 -0.000000349 -0.000001055 -0.000000415 39 1 -0.000000333 -0.000000717 -0.000000491 40 1 -0.000000230 -0.000000343 -0.000000362 41 1 0.000000075 0.000000343 0.000000060 42 1 0.000000314 0.000000989 0.000000363 43 1 0.000000342 0.000000941 0.000000428 44 1 0.000000224 0.000000192 0.000000379 45 1 0.000000114 -0.000000057 0.000000240 46 1 -0.000000125 0.000000349 -0.000000329 47 1 -0.000000122 0.000000498 -0.000000365 48 1 -0.000000030 0.000000612 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000029 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.55D-11 DEPred=-6.67D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.74347719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82831 0.17169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 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3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.697638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927250 6.670272 2 9 0 -1.999778 10.813996 2.821651 3 9 0 2.357978 9.390863 -0.063540 4 8 0 1.085910 8.421952 4.459198 5 7 0 1.126926 11.192008 5.092788 6 7 0 2.131409 10.913694 5.954342 7 7 0 2.718916 12.602297 4.576997 8 7 0 -0.490007 7.382040 6.489536 9 7 0 3.765248 4.253770 11.995101 10 6 0 3.058274 11.782562 5.605685 11 6 0 1.499067 12.197938 4.282330 12 6 0 -0.103086 10.428070 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349056 8.335759 4.370750 15 6 0 -1.361825 7.112872 3.442861 16 6 0 -1.474884 7.878245 5.800913 17 6 0 -2.192351 7.232022 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983652 4.723237 11.282518 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113977 6.374912 10.060928 22 6 0 0.817831 5.813037 10.915498 23 6 0 2.013637 5.304241 10.400060 24 6 0 2.264831 5.365352 9.026997 25 6 0 1.323995 5.926398 8.180238 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173749 9.302380 1.959468 28 6 0 1.274966 9.743786 0.651898 29 6 0 0.308089 10.531842 0.054440 30 6 0 -0.803975 10.887751 0.806876 31 6 0 -0.902305 10.445334 2.112534 32 1 0 4.010777 11.832243 6.114275 33 1 0 0.857148 12.599585 3.511685 34 1 0 0.928656 7.988715 5.319974 35 1 0 -2.207873 8.968118 4.136647 36 1 0 -2.742478 7.007096 8.933751 37 1 0 -1.027099 6.786603 10.475317 38 1 0 0.628440 5.773491 11.981765 39 1 0 3.192776 4.971460 8.629094 40 1 0 1.513693 5.968982 7.115010 41 1 0 1.952157 8.688727 2.391535 42 1 0 0.426742 10.856159 -0.972139 43 1 0 -1.595481 11.502517 0.395470 44 1 0 -0.928325 11.083141 4.832854 45 1 0 -0.246547 10.104538 6.141778 46 1 0 -0.475980 6.499786 3.616245 47 1 0 -2.249472 6.504255 3.627345 48 1 0 -1.371545 7.421350 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475608 3.882942 5.598869 2.841889 0.000000 6 N 5.959740 5.185595 6.211702 3.088253 1.352301 7 N 7.659737 5.342784 5.654924 4.489529 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368207 9 N 9.343159 12.665870 13.182600 9.019004 10.136163 10 C 7.239543 5.854303 6.192798 4.061817 2.083728 11 C 6.630878 4.036185 5.244424 3.802638 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699381 3.806732 5.596519 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326524 9.535128 4.993434 5.945035 18 C 2.540488 6.335485 8.796190 4.092162 5.346440 19 C 8.188876 11.555008 12.284594 7.989970 9.143587 20 C 3.985441 7.619115 9.500134 4.767174 6.045187 21 C 4.700882 8.698784 10.849487 6.083542 7.030410 22 C 6.073392 9.922645 11.649557 6.968653 7.933021 23 C 6.759394 10.192996 11.238592 6.773082 7.976163 24 C 6.291684 9.294134 9.942397 5.621160 7.121990 25 C 4.977409 7.978129 9.001751 4.486716 6.107195 26 C 5.270907 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831942 3.614321 2.348999 4.945557 5.146967 30 C 6.918258 2.344078 3.605030 4.794922 4.710626 31 C 5.604866 1.357647 4.059144 3.681562 3.682012 32 H 8.023413 6.928562 6.845252 4.787924 3.125689 33 H 6.819201 3.438968 5.032953 4.289840 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217454 35 H 2.844803 2.275914 6.218301 3.354302 4.120774 36 H 2.454510 7.238912 10.613587 6.056401 6.873046 37 H 4.424728 8.703138 11.371386 6.582770 7.281417 38 H 6.770795 10.780627 12.695119 7.988282 8.778771 39 H 7.115423 9.737774 9.787231 5.807996 7.447712 40 H 4.918459 7.365567 7.997104 3.640522 5.614176 41 H 6.570813 4.507722 2.585552 2.257605 3.774148 42 H 8.863667 4.503623 2.588884 5.988263 6.114442 43 H 7.352680 2.554187 4.505509 5.761391 5.438080 44 H 4.186802 2.294644 6.135003 3.358376 2.074482 45 H 3.531372 3.821046 6.767485 2.727199 2.041911 46 H 4.197089 4.643894 5.470874 2.616255 5.173629 47 H 3.436913 4.391510 6.571433 3.936281 5.960085 48 H 4.593319 3.476457 4.882471 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430670 6.419196 0.000000 9 N 9.138643 11.216995 7.629188 0.000000 10 C 1.317411 1.358429 5.721546 9.899856 0.000000 11 C 2.201082 1.318472 5.658714 11.301868 2.086848 12 C 2.437045 3.602312 3.365561 10.023472 3.474633 13 C 3.303871 4.414913 2.970344 10.007210 4.296102 14 C 4.611632 5.898668 2.477257 10.047361 5.729754 15 C 5.740773 6.933434 3.180369 10.373145 6.783885 16 C 4.716232 6.434485 1.300155 8.886156 5.985928 17 C 6.047320 8.056288 2.302716 7.749960 7.359887 18 C 5.244119 7.367364 1.381575 6.857869 6.545398 19 C 8.212037 10.349575 6.489085 1.157180 9.059033 20 C 5.617447 7.852262 2.467263 5.384278 6.834028 21 C 6.519689 8.768073 3.729684 4.825832 7.691232 22 C 7.235694 9.480758 4.874562 3.504871 8.297526 23 C 7.158508 9.363071 5.087010 2.591484 8.126865 24 C 6.343746 8.507765 4.253806 3.506638 7.315430 25 C 5.520839 7.713416 2.875408 4.828102 6.628025 26 C 4.036648 4.379923 4.430531 11.347595 4.669411 27 C 4.412761 4.486474 5.193968 11.529017 4.795585 28 C 5.497099 5.065816 6.539954 12.845623 5.645956 29 C 6.187015 5.527423 7.208930 13.926432 6.320139 30 C 5.925669 5.437301 6.684401 13.786365 6.224647 31 C 4.917547 4.882551 5.358349 12.561315 5.447611 32 H 2.097936 2.150607 6.340519 9.595710 1.080922 33 H 3.229944 2.145012 6.156720 12.250633 3.146001 34 H 3.225607 5.004217 1.936114 8.158026 4.360067 35 H 5.091036 6.137949 3.317046 10.938855 6.149104 36 H 6.920488 8.950665 3.344906 7.700855 8.217653 37 H 6.888271 9.090935 4.065644 5.629527 8.084751 38 H 8.062905 10.287530 5.831203 3.485584 9.092163 39 H 6.602344 8.652959 4.894026 3.488954 7.453201 40 H 5.116532 7.203814 2.530368 5.641519 6.201734 41 H 4.204308 4.547548 4.946232 10.732410 4.596311 42 H 7.133396 6.252678 8.281699 14.929383 7.144996 43 H 6.718443 6.108086 7.438955 14.691262 6.991581 44 H 3.263191 3.959251 4.078586 10.952977 4.120611 45 H 2.518837 4.181066 2.755396 9.197139 3.744997 46 H 5.634515 6.954930 3.005723 9.655973 6.660072 47 H 6.637031 7.922931 3.472515 10.548027 7.742514 48 H 6.093251 6.951984 4.187393 11.338412 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481730 17 C 7.235591 4.807748 4.826263 3.916738 4.666108 18 C 6.679408 4.390980 4.277586 3.673322 4.351214 19 C 10.347840 8.952909 8.929079 8.921615 9.276516 20 C 7.381911 5.363305 5.288546 4.937795 5.488805 21 C 8.360726 6.397271 6.525895 6.143978 6.774992 22 C 9.232008 7.472152 7.590719 7.341203 7.891817 23 C 9.231168 7.661791 7.625735 7.539919 7.941505 24 C 8.353591 6.824169 6.600951 6.600313 6.883969 25 C 7.386241 5.631944 5.348997 5.240461 5.573517 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387838 4.717552 3.805883 4.764230 4.654444 29 C 4.697804 5.074806 4.347838 5.118539 5.095034 30 C 4.370283 4.385465 3.844169 4.417122 4.637815 31 C 3.680519 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589621 4.877042 5.918834 34 H 4.372600 2.656766 1.930886 2.491875 3.088196 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159121 5.768802 5.885700 4.952570 5.662796 37 H 8.603322 6.548637 6.813795 6.306289 7.047973 38 H 10.065427 8.330716 8.550141 8.270627 8.869497 39 H 8.601453 7.280851 6.943099 7.076739 7.226828 40 H 6.842820 5.148933 4.636355 4.618218 4.802267 41 H 4.011852 3.827209 2.732014 3.865215 3.817209 42 H 5.528083 6.121650 5.430623 6.168658 6.058333 43 H 5.016724 5.061875 4.689567 5.088411 5.348848 44 H 2.727284 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297674 6.772067 27 C 4.878536 7.245949 6.567123 10.543413 7.385568 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988720 8.556738 12.921621 9.554520 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530114 6.858608 6.612028 11.486151 7.766587 32 H 6.769400 7.957513 7.055234 8.848938 7.132067 33 H 5.741950 7.651908 7.229656 11.266975 8.081215 34 H 2.453673 4.203965 3.189468 7.101992 3.792257 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742542 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671892 3.401659 39 H 6.183450 5.870704 4.631869 2.673202 3.401299 40 H 3.782027 4.021515 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929756 42 H 7.639266 10.054105 9.632433 13.940128 10.624544 43 H 6.509124 8.770630 8.658553 13.618183 9.865807 44 H 3.392230 5.164230 5.014749 9.866616 6.127695 45 H 2.565420 3.951443 3.545407 8.112940 4.480140 46 H 2.769609 4.794693 4.199919 8.596332 5.102758 47 H 2.685560 4.465641 4.390918 9.442419 5.585123 48 H 3.436812 5.699334 5.407597 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036408 9.076683 9.033580 7.932785 6.724824 27 C 8.709876 9.618351 9.377319 8.163370 7.079393 28 C 10.090011 11.000057 10.736939 9.502252 8.441017 29 C 10.843800 11.852829 11.716166 10.536994 9.395253 30 C 10.318880 11.426601 11.451798 10.367489 9.138367 31 C 8.964750 10.095010 10.179225 9.145860 7.886332 32 H 7.897602 8.335316 8.060480 7.304311 6.809259 33 H 9.087475 10.043666 10.099961 9.205127 8.157497 34 H 5.115475 6.004644 5.847295 4.733859 3.548318 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929027 4.246045 5.260266 5.270404 4.274564 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067207 8.694538 7.427782 6.444698 42 H 11.920676 12.919054 12.754173 11.554664 10.434253 43 H 11.041207 12.201035 12.310003 11.272535 10.010947 44 H 7.082608 8.235388 8.546613 7.776901 6.547513 45 H 5.411785 6.506788 6.803252 6.090270 4.907013 46 H 6.456049 7.444775 7.324456 6.170512 4.939506 47 H 6.779974 7.937462 8.092205 7.129675 5.816564 48 H 7.837407 8.941975 8.944483 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456306 7.219595 7.227889 33 H 3.152502 3.658028 4.063071 4.065658 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334644 9.148363 10.513991 11.153664 10.504663 38 H 10.052123 10.639401 12.022776 12.845451 12.372777 39 H 8.157763 8.204709 9.491509 10.619038 10.590732 40 H 5.910527 6.148717 7.488522 8.492634 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966477 4.032635 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319627 3.649801 4.730402 5.436791 5.220572 47 H 4.009143 4.725437 5.636444 5.960556 5.409209 48 H 2.672753 3.194919 3.929406 4.240289 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990300 4.953296 0.000000 35 H 2.825545 7.126418 4.792962 3.492464 0.000000 36 H 7.857271 8.765725 8.580911 5.244062 5.209954 37 H 9.128966 8.358072 9.264627 5.643369 6.806759 38 H 11.025925 9.087141 10.880723 7.026864 8.932871 39 H 9.444497 7.352808 9.477938 5.018002 8.082225 40 H 7.134391 6.450948 7.574952 2.764733 5.631653 41 H 3.363251 5.289461 4.212907 3.180145 4.519881 42 H 3.383837 8.000957 4.830059 6.932881 6.050255 43 H 2.132238 8.015209 4.114577 6.555060 4.560110 44 H 2.794211 5.157317 2.689424 3.641584 2.568126 45 H 4.096458 4.594619 3.789563 2.556007 3.026351 46 H 4.243848 7.403124 6.244655 2.663195 3.059891 47 H 4.431886 8.588538 6.842332 3.894754 2.516294 48 H 3.073291 7.889844 5.746786 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316801 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743468 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822787 10.110556 7.366434 5.468134 42 H 11.089901 12.235980 13.916819 11.595875 9.511464 43 H 9.717337 11.142989 13.115250 11.548795 9.243332 44 H 6.059921 7.092770 9.040068 8.291414 6.109526 45 H 4.859931 5.513394 7.323184 6.660643 4.598744 46 H 5.802607 6.887152 8.469308 6.397203 4.059792 47 H 5.352929 6.961942 8.866382 7.548842 5.158656 48 H 6.692605 8.111356 9.929699 8.104584 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965373 4.506812 0.000000 45 H 4.571996 7.185129 6.065808 1.770810 0.000000 46 H 3.491021 6.391101 6.054254 4.763602 4.407403 47 H 4.894163 6.874332 5.987933 4.915778 4.826605 48 H 3.557143 5.135882 4.550702 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795094420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000004 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 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 -0.000000066 0.000000075 -0.000000167 2 9 0.000000225 0.000000597 0.000000301 3 9 0.000000172 0.000000701 0.000000187 4 8 0.000000024 0.000000117 -0.000000057 5 7 0.000000247 0.000000142 0.000000268 6 7 0.000000279 -0.000000277 0.000000678 7 7 0.000000146 -0.000000145 0.000000593 8 7 -0.000000127 -0.000000099 -0.000000170 9 7 -0.000000522 -0.000001238 -0.000000665 10 6 0.000000213 -0.000000229 0.000000558 11 6 0.000000496 0.000000181 0.000000476 12 6 0.000000031 -0.000000011 0.000000310 13 6 0.000000072 0.000000209 0.000000071 14 6 0.000000009 0.000000301 -0.000000050 15 6 -0.000000055 0.000000462 -0.000000247 16 6 -0.000000012 0.000000088 -0.000000116 17 6 -0.000000161 -0.000000213 -0.000000230 18 6 -0.000000127 -0.000000234 -0.000000301 19 6 -0.000000230 -0.000001249 -0.000000343 20 6 -0.000000218 -0.000000509 -0.000000301 21 6 -0.000000247 -0.000000651 -0.000000394 22 6 -0.000000418 -0.000000803 -0.000000390 23 6 -0.000000418 -0.000000860 -0.000000542 24 6 -0.000000316 -0.000000734 -0.000000555 25 6 -0.000000356 -0.000000496 -0.000000375 26 6 0.000000144 0.000000462 0.000000197 27 6 0.000000136 0.000000469 0.000000149 28 6 0.000000191 0.000000667 0.000000182 29 6 0.000000270 0.000000856 0.000000331 30 6 0.000000275 0.000000801 0.000000367 31 6 0.000000230 0.000000641 0.000000246 32 1 0.000000242 -0.000000396 0.000000604 33 1 0.000000408 0.000000190 0.000000675 34 1 -0.000000065 -0.000000050 -0.000000039 35 1 0.000000063 0.000000420 0.000000017 36 1 -0.000000201 -0.000000288 -0.000000292 37 1 -0.000000219 -0.000000651 -0.000000288 38 1 -0.000000320 -0.000001020 -0.000000397 39 1 -0.000000341 -0.000000753 -0.000000490 40 1 -0.000000242 -0.000000377 -0.000000379 41 1 0.000000079 0.000000338 0.000000057 42 1 0.000000311 0.000000991 0.000000365 43 1 0.000000348 0.000000936 0.000000418 44 1 0.000000235 0.000000229 0.000000353 45 1 0.000000127 -0.000000054 0.000000272 46 1 -0.000000138 0.000000356 -0.000000327 47 1 -0.000000138 0.000000489 -0.000000360 48 1 -0.000000034 0.000000618 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000061 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= -1.14D-11 DEPred=-2.70D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00293 0.00401 0.00762 0.00788 Eigenvalues --- 0.00985 0.01158 0.01280 0.01613 0.01657 Eigenvalues --- 0.01833 0.01955 0.02037 0.02124 0.02154 Eigenvalues --- 0.02178 0.02192 0.02212 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02271 0.02275 Eigenvalues --- 0.02293 0.02302 0.02330 0.02395 0.02504 Eigenvalues --- 0.02558 0.02752 0.02970 0.03250 0.04557 Eigenvalues --- 0.04777 0.05043 0.05221 0.05364 0.05511 Eigenvalues --- 0.05619 0.05868 0.06120 0.06730 0.07027 Eigenvalues --- 0.07972 0.08469 0.08777 0.09470 0.12478 Eigenvalues --- 0.14839 0.15644 0.15774 0.15920 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16348 0.17569 0.18141 Eigenvalues --- 0.19170 0.19314 0.21071 0.21995 0.22176 Eigenvalues --- 0.22941 0.23161 0.23527 0.23611 0.23740 Eigenvalues --- 0.24155 0.24587 0.24899 0.24978 0.25084 Eigenvalues --- 0.25117 0.25576 0.25993 0.26447 0.27094 Eigenvalues --- 0.28750 0.29508 0.30252 0.30601 0.31829 Eigenvalues --- 0.33225 0.33424 0.34377 0.34564 0.34684 Eigenvalues --- 0.34735 0.34988 0.35046 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35614 0.35763 Eigenvalues --- 0.35994 0.36022 0.36258 0.36432 0.38770 Eigenvalues --- 0.39340 0.40318 0.41135 0.42440 0.42849 Eigenvalues --- 0.43397 0.43704 0.46062 0.46099 0.46394 Eigenvalues --- 0.47198 0.47385 0.47632 0.47946 0.48273 Eigenvalues --- 0.48538 0.49519 0.50604 0.51271 0.52740 Eigenvalues --- 0.52983 0.53835 0.55552 0.57777 0.60757 Eigenvalues --- 0.65344 0.67011 1.29834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.23500944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33650504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 -0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85722 D7 -2.95498 -0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11610 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11393 -0.00000 0.00000 0.00001 0.00001 -3.11393 D13 0.03569 -0.00000 0.00000 0.00001 0.00001 0.03570 D14 -1.56988 -0.00000 0.00000 -0.00002 -0.00002 -1.56990 D15 2.57075 -0.00000 0.00000 -0.00002 -0.00002 2.57072 D16 0.53018 -0.00000 0.00000 -0.00002 -0.00002 0.53016 D17 1.53868 -0.00000 0.00000 -0.00003 -0.00003 1.53865 D18 -0.60388 -0.00000 0.00000 -0.00003 -0.00003 -0.60391 D19 -2.64445 -0.00000 0.00000 -0.00003 -0.00003 -2.64448 D20 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D21 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D25 3.13531 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 0.00000 -0.00001 -0.00001 -3.12028 D28 0.01261 -0.00000 0.00000 0.00000 0.00000 0.01262 D29 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91503 -0.00000 0.00000 -0.00003 -0.00003 0.91500 D31 3.03146 -0.00000 0.00000 -0.00003 -0.00003 3.03143 D32 -1.13341 0.00000 0.00000 -0.00003 -0.00003 -1.13344 D33 3.04279 -0.00000 0.00000 -0.00003 -0.00003 3.04276 D34 -1.12397 -0.00000 0.00000 -0.00003 -0.00003 -1.12399 D35 0.99435 -0.00000 0.00000 -0.00003 -0.00003 0.99432 D36 -1.14985 -0.00000 0.00000 -0.00002 -0.00002 -1.14987 D37 0.96659 -0.00000 0.00000 -0.00002 -0.00002 0.96656 D38 3.08490 0.00000 0.00000 -0.00002 -0.00002 3.08488 D39 -1.04973 -0.00000 0.00000 -0.00001 -0.00001 -1.04974 D40 1.08010 -0.00000 0.00000 -0.00001 -0.00001 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D42 3.12194 -0.00000 0.00000 -0.00001 -0.00001 3.12194 D43 -1.03140 -0.00000 0.00000 -0.00001 -0.00001 -1.03141 D44 1.03382 -0.00000 0.00000 -0.00001 -0.00001 1.03381 D45 1.01216 0.00000 0.00000 -0.00001 -0.00001 1.01216 D46 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D47 -1.07596 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0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00207 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000040 0.000004 NO Predicted change in Energy=-3.019150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976150 7.927232 6.670264 2 9 0 -1.999793 10.813985 2.821638 3 9 0 2.357987 9.390884 -0.063531 4 8 0 1.085901 8.421959 4.459198 5 7 0 1.126915 11.191995 5.092811 6 7 0 2.131362 10.913684 5.954409 7 7 0 2.718949 12.602244 4.577045 8 7 0 -0.490010 7.382037 6.489526 9 7 0 3.765277 4.253810 11.995087 10 6 0 3.058254 11.782528 5.605766 11 6 0 1.499103 12.197898 4.282342 12 6 0 -0.103108 10.428072 5.111490 13 6 0 -0.055694 9.191852 4.174604 14 6 0 -1.349065 8.335755 4.370742 15 6 0 -1.361830 7.112872 3.442849 16 6 0 -1.474891 7.878236 5.800904 17 6 0 -2.192352 7.232009 8.032907 18 6 0 -0.872893 7.015623 7.765415 19 6 0 2.983675 4.723268 11.282506 20 6 0 0.122264 6.433590 8.683371 21 6 0 -0.113946 6.374967 10.060924 22 6 0 0.817869 5.813100 10.915494 23 6 0 2.013653 5.304262 10.400048 24 6 0 2.264821 5.365322 9.026977 25 6 0 1.323980 5.926360 8.180220 26 6 0 0.064267 9.651576 2.725014 27 6 0 1.173748 9.302390 1.959470 28 6 0 1.274969 9.743799 0.651901 29 6 0 0.308091 10.531851 0.054439 30 6 0 -0.803979 10.887752 0.806870 31 6 0 -0.902313 10.445332 2.112527 32 1 0 4.010738 11.832206 6.114391 33 1 0 0.857221 12.599536 3.511663 34 1 0 0.928646 7.988722 5.319974 35 1 0 -2.207883 8.968113 4.136642 36 1 0 -2.742475 7.007080 8.933744 37 1 0 -1.027050 6.786693 10.475318 38 1 0 0.628499 5.773595 11.981767 39 1 0 3.192749 4.971397 8.629069 40 1 0 1.513656 5.968907 7.114987 41 1 0 1.952157 8.688741 2.391539 42 1 0 0.426747 10.856171 -0.972139 43 1 0 -1.595487 11.502514 0.395461 44 1 0 -0.928332 11.083153 4.832828 45 1 0 -0.246595 10.104544 6.141770 46 1 0 -0.475982 6.499789 3.616228 47 1 0 -2.249474 6.504251 3.627332 48 1 0 -1.371554 7.421355 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909027 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651218 4.233781 4.797093 0.000000 5 N 5.475598 3.882966 5.598876 2.841874 0.000000 6 N 5.959700 5.185618 6.211754 3.088258 1.352302 7 N 7.659729 5.342831 5.654916 4.489489 2.188467 8 N 2.551626 5.245104 7.422205 2.772574 4.368185 9 N 9.343159 12.665864 13.182575 9.018988 10.136112 10 C 7.239510 5.854340 6.192840 4.061800 2.083728 11 C 6.630887 4.036230 5.244389 3.802595 1.344331 12 C 4.115623 2.998294 5.823538 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498447 14 C 2.846419 2.994127 5.875229 2.438097 3.848372 15 C 3.699382 3.806723 5.596524 2.956021 5.055242 16 C 1.735502 4.215468 7.167333 2.941677 4.272211 17 C 1.718857 6.326528 9.535127 4.993428 5.945014 18 C 2.540487 6.335487 8.796184 4.092154 5.346413 19 C 8.188875 11.555003 12.284572 7.989956 9.143539 20 C 3.985441 7.619114 9.500124 4.767163 6.045151 21 C 4.700885 8.698768 10.849461 6.083514 7.030337 22 C 6.073394 9.922630 11.649529 6.968626 7.932948 23 C 6.759393 10.192992 11.238574 6.773068 7.976118 24 C 6.291681 9.294143 9.942393 5.621164 7.121980 25 C 4.977406 7.978142 9.001752 4.486725 6.107195 26 C 5.270910 2.370839 3.620097 2.358620 3.018042 27 C 6.426842 3.619339 2.345802 2.651701 3.659321 28 C 7.588981 4.071502 1.345110 4.034665 4.673423 29 C 7.831949 3.614321 2.348999 4.945557 5.146986 30 C 6.918265 2.344078 3.605030 4.794922 4.710649 31 C 5.604872 1.357647 4.059144 3.681562 3.682033 32 H 8.023368 6.928599 6.845316 4.787914 3.125689 33 H 6.819232 3.439020 5.032868 4.289787 2.133996 34 H 4.132130 4.774888 5.743797 0.976401 3.217433 35 H 2.844804 2.275913 6.218309 3.354302 4.120776 36 H 2.454511 7.238919 10.613586 6.056394 6.873024 37 H 4.424732 8.703111 11.371351 6.582732 7.281320 38 H 6.770798 10.780604 12.695083 7.988247 8.778678 39 H 7.115419 9.737792 9.787236 5.808012 7.447726 40 H 4.918453 7.365593 7.997121 3.640557 5.614215 41 H 6.570814 4.507722 2.585552 2.257606 3.774145 42 H 8.863674 4.503623 2.588884 5.988263 6.114461 43 H 7.352688 2.554187 4.505509 5.761390 5.438106 44 H 4.186832 2.294639 6.134982 3.358376 2.074483 45 H 3.531355 3.821032 6.767490 2.727212 2.041909 46 H 4.197091 4.643884 5.470872 2.616259 5.173622 47 H 3.436913 4.391503 6.571440 3.936284 5.960082 48 H 4.593319 3.476443 4.882481 3.361013 5.266117 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430629 6.419156 0.000000 9 N 9.138567 11.216885 7.629186 0.000000 10 C 1.317411 1.358429 5.721498 9.899743 0.000000 11 C 2.201083 1.318472 5.658689 11.301793 2.086848 12 C 2.437044 3.602312 3.365562 10.023464 3.474632 13 C 3.303880 4.414903 2.970342 10.007200 4.296103 14 C 4.611625 5.898662 2.477257 10.047359 5.729746 15 C 5.740775 6.933423 3.180372 10.373151 6.783882 16 C 4.716202 6.434467 1.300155 8.886154 5.985899 17 C 6.047263 8.056257 2.302716 7.749960 7.359831 18 C 5.244061 7.367317 1.381575 6.857869 6.545334 19 C 8.211962 10.349471 6.489083 1.157180 9.058924 20 C 5.617379 7.852195 2.467263 5.384278 6.833947 21 C 6.519573 8.767964 3.729678 4.825833 7.691099 22 C 7.235578 9.480639 4.874557 3.504871 8.297386 23 C 7.158434 9.362977 5.087008 2.591484 8.126762 24 C 6.343722 8.507712 4.253809 3.506638 7.315378 25 C 5.520824 7.713380 2.875413 4.828103 6.627988 26 C 4.036681 4.379931 4.430528 11.347582 4.669438 27 C 4.412803 4.486466 5.193964 11.528998 4.795616 28 C 5.497148 5.065821 6.539950 12.845602 5.646000 29 C 6.187064 5.527452 7.208928 13.926414 6.320192 30 C 5.925711 5.437345 6.684399 13.786352 6.224699 31 C 4.917580 4.882587 5.358348 12.561304 5.447652 32 H 2.097935 2.150607 6.340463 9.595568 1.080922 33 H 3.229945 2.145012 6.156704 12.250569 3.146001 34 H 3.225591 5.004169 1.936106 8.158013 4.360032 35 H 5.091029 6.137959 3.317046 10.938851 6.149103 36 H 6.920425 8.950633 3.344905 7.700854 8.217592 37 H 6.888123 9.090806 4.065634 5.629528 8.084591 38 H 8.062764 10.287387 5.831197 3.485585 9.091995 39 H 6.602357 8.652930 4.894031 3.488954 7.453184 40 H 5.116573 7.203821 2.530379 5.641519 6.201752 41 H 4.204346 4.547516 4.946226 10.732388 4.596327 42 H 7.133448 6.252711 8.281697 14.929364 7.145054 43 H 6.718484 6.108143 7.438954 14.691250 6.991638 44 H 3.263187 3.959257 4.078607 10.952984 4.120611 45 H 2.518827 4.181066 2.755401 9.197149 3.744991 46 H 5.634518 6.954905 3.005728 9.655982 6.660062 47 H 6.637026 7.922922 3.472517 10.548035 7.742506 48 H 6.093267 6.951983 4.187396 11.338418 6.996041 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386047 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894674 3.919094 2.561956 1.535120 0.000000 16 C 5.459867 2.976364 2.526768 1.506824 2.481731 17 C 7.235582 4.807748 4.826262 3.916739 4.666112 18 C 6.679382 4.390979 4.277583 3.673322 4.351218 19 C 10.347770 8.952902 8.929070 8.921613 9.276522 20 C 7.381869 5.363302 5.288541 4.937794 5.488810 21 C 8.360650 6.397240 6.525872 6.143971 6.775001 22 C 9.231925 7.472124 7.590697 7.341197 7.891827 23 C 9.231105 7.661785 7.625727 7.539917 7.941509 24 C 8.353561 6.824189 6.600958 6.600316 6.883968 25 C 7.386224 5.631970 5.349009 5.240465 5.573515 26 C 3.311765 2.515200 1.525466 2.537185 2.999009 27 C 3.726333 3.582283 2.535855 3.621215 3.663817 28 C 4.387818 4.717549 3.805883 4.764233 4.654447 29 C 4.697807 5.074803 4.347838 5.118542 5.095034 30 C 4.370306 4.385463 3.844169 4.417124 4.637812 31 C 3.680542 3.103677 2.557369 3.122408 3.617485 32 H 3.130247 4.461068 5.222079 6.632720 7.633724 33 H 1.080404 2.863029 3.589598 4.877042 5.918818 34 H 4.372559 2.656767 1.930886 2.491875 3.088202 35 H 4.918790 2.740783 2.164121 1.091901 2.153851 36 H 8.159113 5.768802 5.885698 4.952571 5.662800 37 H 8.603229 6.548585 6.813760 6.306278 7.047985 38 H 10.065325 8.330673 8.550111 8.270618 8.869509 39 H 8.601441 7.280888 6.943118 7.076746 7.226824 40 H 6.842837 5.148988 4.636387 4.618227 4.802257 41 H 4.011804 3.827208 2.732015 3.865218 3.817214 42 H 5.528087 6.121647 5.430623 6.168661 6.058334 43 H 5.016761 5.061873 4.689567 5.088412 5.348843 44 H 2.727295 1.089853 2.184439 2.817576 4.228841 45 H 3.299555 1.089373 2.176968 2.735067 4.180673 46 H 6.067381 4.219745 2.781300 2.168487 1.091173 47 H 6.848247 4.712323 3.512176 2.172051 1.091955 48 H 5.883342 4.245269 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718025 3.027730 2.501161 3.716938 1.398887 22 C 5.973322 4.402731 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753799 2.486927 3.718360 1.398057 26 C 3.869733 6.254627 5.764734 10.297661 6.772061 27 C 4.878536 7.245947 6.567118 10.543396 7.385559 28 C 6.128155 8.532916 7.915702 11.880033 8.763032 29 C 6.575907 8.988722 8.556736 12.921605 9.554514 30 C 5.869214 8.216304 7.963635 12.731305 9.095974 31 C 4.530116 6.858611 6.612028 11.486141 7.766584 32 H 6.769363 7.957440 7.055155 8.848801 7.131966 33 H 5.741955 7.651921 7.229647 11.266917 8.081189 34 H 2.453669 4.203957 3.189459 7.101980 3.792246 35 H 2.120113 4.265581 4.331560 9.799713 5.703169 36 H 3.490039 1.079229 2.204632 6.597066 2.932287 37 H 4.821014 2.742555 2.723922 4.582051 2.157934 38 H 6.859798 5.067313 4.644829 2.671892 3.401659 39 H 6.183453 5.870697 4.631868 2.673202 3.401299 40 H 3.782032 4.021505 2.685943 4.591382 2.147494 41 H 4.901565 7.150109 6.297521 9.789703 6.929744 42 H 7.639269 10.054108 9.632431 13.940111 10.624538 43 H 6.509128 8.770635 8.658554 13.618174 9.865805 44 H 3.392254 5.164258 5.014772 9.866625 6.127713 45 H 2.565414 3.951434 3.545407 8.112950 4.480145 46 H 2.769610 4.794698 4.199925 8.596341 5.102766 47 H 2.685559 4.465646 4.390923 9.442428 5.585129 48 H 3.436812 5.699337 5.407600 10.257426 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036386 9.076661 9.033569 7.932789 6.724832 27 C 8.709852 9.618325 9.377303 8.163370 7.079398 28 C 10.089987 11.000031 10.736923 9.502251 8.441020 29 C 10.843779 11.852806 11.716153 10.536994 9.395259 30 C 10.318861 11.426582 11.451789 10.367493 9.138375 31 C 8.964732 10.094991 10.179217 9.145866 7.886341 32 H 7.897443 8.335146 8.060351 7.304244 6.809210 33 H 9.087423 10.043604 10.099911 9.205101 8.157485 34 H 5.115448 6.004619 5.847283 4.733863 3.548328 35 H 6.797507 8.066110 8.394964 7.543246 6.170643 36 H 2.929039 4.246053 5.260265 5.270396 4.274553 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272955 9.067179 8.694520 7.427779 6.444701 42 H 11.920655 12.919031 12.754160 11.554664 10.434257 43 H 11.041190 12.201017 12.309995 11.272541 10.010956 44 H 7.082600 8.235381 8.546624 7.776934 6.547553 45 H 5.411757 6.506768 6.803261 6.090309 4.907057 46 H 6.456064 7.444789 7.324464 6.170512 4.939504 47 H 6.779993 7.937480 8.092212 7.129669 5.816555 48 H 7.837415 8.941983 8.944488 7.836976 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640715 5.631327 6.456367 7.219663 7.227951 33 H 3.152470 3.657959 4.063003 4.065620 3.606341 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760884 4.035746 4.987521 5.043786 4.091863 36 H 7.308863 8.321403 9.603042 10.028560 9.212137 37 H 8.334610 9.148328 10.513957 11.153633 10.504634 38 H 10.052092 10.639367 12.022741 12.845420 12.372749 39 H 8.157777 8.204719 9.491518 10.619048 10.590745 40 H 5.910553 6.148740 7.488542 8.492654 8.328193 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734510 3.980709 4.912083 4.966455 4.032615 45 H 3.460640 4.489149 5.708236 6.127468 5.420816 46 H 3.319621 3.649798 4.730397 5.436785 5.220564 47 H 4.009143 4.725441 5.636449 5.960559 5.409209 48 H 2.672753 3.194927 3.929412 4.240291 3.855373 31 32 33 34 35 31 C 0.000000 32 H 6.486633 0.000000 33 H 3.113541 4.160248 0.000000 34 H 4.435658 4.990267 4.953252 0.000000 35 H 2.825549 7.126414 4.792984 3.492463 0.000000 36 H 7.857276 8.765643 8.580929 5.244053 5.209955 37 H 9.128936 8.357882 9.264562 5.643332 6.806745 38 H 11.025897 9.086937 10.880646 7.026832 8.932861 39 H 9.444512 7.352782 9.477924 5.018019 8.082232 40 H 7.134416 6.450960 7.574965 2.764771 5.631663 41 H 3.363252 5.289494 4.212824 3.180146 4.519886 42 H 3.383837 8.001033 4.830021 6.932882 6.050263 43 H 2.132238 8.015274 4.114602 6.555060 4.560115 44 H 2.794196 5.157315 2.689442 3.641591 2.568136 45 H 4.096450 4.594611 3.789572 2.556021 3.026329 46 H 4.243840 7.403117 6.244620 2.663203 3.059891 47 H 4.431884 8.588529 6.842327 3.894758 2.516295 48 H 3.073284 7.889860 5.746768 3.763176 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316831 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282015 4.950821 4.296450 0.000000 40 H 4.743452 4.291362 4.950475 2.471199 0.000000 41 H 8.226056 8.822751 10.110520 7.366443 5.468156 42 H 11.089905 12.235949 13.916787 11.595884 9.511483 43 H 9.717345 11.142962 13.115224 11.548809 9.243355 44 H 6.059950 7.092743 9.040047 8.291460 6.109588 45 H 4.859921 5.513337 7.323147 6.660701 4.598819 46 H 5.802613 6.887170 8.469325 6.397198 4.059779 47 H 5.352934 6.961969 8.866407 7.548828 5.158631 48 H 6.692609 8.111364 9.929709 8.104583 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471053 5.965350 4.506793 0.000000 45 H 4.572006 7.185125 6.065797 1.770810 0.000000 46 H 3.491021 6.391095 6.054245 4.763608 4.407407 47 H 4.894169 6.874337 5.987932 4.915789 4.826597 48 H 3.557154 5.135885 4.550694 4.420696 4.742848 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724364 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4807048097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000048 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3444 1082. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000072 0.000000130 -0.000000162 2 9 0.000000196 0.000000640 0.000000286 3 9 0.000000135 0.000000691 0.000000193 4 8 -0.000000106 0.000000255 -0.000000106 5 7 0.000000292 -0.000000362 0.000000636 6 7 -0.000000094 -0.000000094 0.000000024 7 7 0.000000577 0.000000168 0.000000841 8 7 -0.000000011 -0.000000157 -0.000000114 9 7 -0.000000359 -0.000001397 -0.000000479 10 6 0.000000334 -0.000000253 0.000000446 11 6 0.000000176 -0.000000086 0.000000768 12 6 0.000000331 0.000000406 0.000000381 13 6 0.000000171 0.000000061 0.000000150 14 6 0.000000024 0.000000273 -0.000000119 15 6 -0.000000087 0.000000387 -0.000000286 16 6 -0.000000234 0.000000226 -0.000000134 17 6 -0.000000043 -0.000000143 -0.000000270 18 6 -0.000000243 -0.000000302 -0.000000222 19 6 -0.000000810 -0.000000863 -0.000000883 20 6 -0.000000200 -0.000000445 -0.000000440 21 6 -0.000000231 -0.000000707 -0.000000256 22 6 -0.000000160 -0.000001002 -0.000000450 23 6 -0.000000241 -0.000000967 -0.000000413 24 6 -0.000000321 -0.000000698 -0.000000204 25 6 -0.000000217 -0.000000496 -0.000000352 26 6 0.000000245 0.000000399 0.000000128 27 6 0.000000057 0.000000501 0.000000199 28 6 0.000000265 0.000000666 0.000000163 29 6 0.000000296 0.000000798 0.000000310 30 6 0.000000229 0.000000859 0.000000350 31 6 0.000000233 0.000000598 0.000000261 32 1 0.000000280 -0.000000402 0.000000573 33 1 0.000000297 0.000000298 0.000000575 34 1 -0.000000046 -0.000000097 -0.000000039 35 1 0.000000054 0.000000365 0.000000036 36 1 -0.000000210 -0.000000296 -0.000000325 37 1 -0.000000285 -0.000000697 -0.000000302 38 1 -0.000000379 -0.000001062 -0.000000474 39 1 -0.000000384 -0.000000680 -0.000000499 40 1 -0.000000228 -0.000000333 -0.000000374 41 1 0.000000063 0.000000334 0.000000066 42 1 0.000000319 0.000000989 0.000000349 43 1 0.000000333 0.000000952 0.000000419 44 1 0.000000191 0.000000110 0.000000436 45 1 0.000000124 -0.000000021 0.000000192 46 1 -0.000000112 0.000000346 -0.000000312 47 1 -0.000000121 0.000000494 -0.000000373 48 1 -0.000000030 0.000000612 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001397 RMS 0.000000425 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 0.000000082 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 101 141 DE= 6.37D-11 DEPred=-3.02D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.10842105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531327D-03 Quartic linear search produced a step of -0.85481. Iteration 1 RMS(Cart)= 0.00003661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 A76 2.09841 -0.00000 -0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 -0.00000 0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 -0.00000 0.00000 0.00000 1.25201 D6 -0.85722 -0.00000 -0.00000 0.00000 0.00000 -0.85721 D7 -2.95498 0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 -0.00000 0.00000 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-3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.748781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927259 6.670277 2 9 0 -1.999779 10.813993 2.821646 3 9 0 2.357988 9.390865 -0.063530 4 8 0 1.085907 8.421951 4.459202 5 7 0 1.126922 11.192009 5.092787 6 7 0 2.131401 10.913704 5.954347 7 7 0 2.718911 12.602298 4.576994 8 7 0 -0.490010 7.382037 6.489536 9 7 0 3.765256 4.253769 11.995090 10 6 0 3.058266 11.782571 5.605690 11 6 0 1.499064 12.197935 4.282324 12 6 0 -0.103090 10.428070 5.111496 13 6 0 -0.055685 9.191850 4.174610 14 6 0 -1.349059 8.335758 4.370751 15 6 0 -1.361827 7.112870 3.442864 16 6 0 -1.474886 7.878246 5.800914 17 6 0 -2.192351 7.232028 8.032919 18 6 0 -0.872895 7.015627 7.765425 19 6 0 2.983657 4.723234 11.282510 20 6 0 0.122258 6.433585 8.683380 21 6 0 -0.113972 6.374916 10.060927 22 6 0 0.817838 5.813040 10.915496 23 6 0 2.013639 5.304238 10.400053 24 6 0 2.264827 5.365343 9.026989 25 6 0 1.323990 5.926390 8.180233 26 6 0 0.064275 9.651572 2.725020 27 6 0 1.173753 9.302379 1.959474 28 6 0 1.274973 9.743785 0.651904 29 6 0 0.308098 10.531842 0.054443 30 6 0 -0.803969 10.887749 0.806876 31 6 0 -0.902302 10.445332 2.112533 32 1 0 4.010765 11.832258 6.114284 33 1 0 0.857149 12.599574 3.511672 34 1 0 0.928650 7.988712 5.319976 35 1 0 -2.207875 8.968117 4.136646 36 1 0 -2.742476 7.007107 8.933757 37 1 0 -1.027090 6.786612 10.475320 38 1 0 0.628452 5.773499 11.981764 39 1 0 3.192769 4.971446 8.629084 40 1 0 1.513683 5.968970 7.115004 41 1 0 1.952160 8.688727 2.391542 42 1 0 0.426754 10.856160 -0.972136 43 1 0 -1.595474 11.502515 0.395467 44 1 0 -0.928329 11.083140 4.832852 45 1 0 -0.246550 10.104541 6.141779 46 1 0 -0.475983 6.499783 3.616250 47 1 0 -2.249475 6.504255 3.627346 48 1 0 -1.371544 7.421348 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651218 4.233782 4.797092 0.000000 5 N 5.475602 3.882941 5.598862 2.841889 0.000000 6 N 5.959733 5.185596 6.211701 3.088260 1.352301 7 N 7.659731 5.342782 5.654913 4.489530 2.188467 8 N 2.551626 5.245106 7.422207 2.772579 4.368211 9 N 9.343160 12.665869 13.182583 9.018995 10.136162 10 C 7.239536 5.854302 6.192795 4.061823 2.083728 11 C 6.630874 4.036183 5.244410 3.802636 1.344331 12 C 4.115616 2.998295 5.823539 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994129 5.875227 2.438096 3.848374 15 C 3.699385 3.806731 5.596524 2.956017 5.055244 16 C 1.735502 4.215467 7.167332 2.941678 4.272222 17 C 1.718857 6.326525 9.535128 4.993431 5.945032 18 C 2.540488 6.335487 8.796186 4.092159 5.346441 19 C 8.188876 11.555007 12.284579 7.989962 9.143587 20 C 3.985441 7.619116 9.500128 4.767169 6.045189 21 C 4.700883 8.698785 10.849478 6.083534 7.030407 22 C 6.073393 9.922645 11.649545 6.968645 7.933018 23 C 6.759394 10.192996 11.238580 6.773074 7.976164 24 C 6.291683 9.294134 9.942386 5.621155 7.121995 25 C 4.977408 7.978130 9.001743 4.486712 6.107202 26 C 5.270906 2.370839 3.620097 2.358619 3.018027 27 C 6.426839 3.619339 2.345802 2.651700 3.659309 28 C 7.588978 4.071502 1.345110 4.034664 4.673405 29 C 7.831945 3.614321 2.348999 4.945556 5.146961 30 C 6.918260 2.344078 3.605030 4.794922 4.710621 31 C 5.604867 1.357647 4.059144 3.681562 3.682009 32 H 8.023406 6.928562 6.845251 4.787931 3.125689 33 H 6.819197 3.438963 5.032932 4.289834 2.133996 34 H 4.132131 4.774888 5.743795 0.976401 3.217459 35 H 2.844803 2.275915 6.218304 3.354302 4.120773 36 H 2.454510 7.238914 10.613586 6.056397 6.873042 37 H 4.424730 8.703139 11.371378 6.582763 7.281411 38 H 6.770796 10.780627 12.695107 7.988273 8.778766 39 H 7.115422 9.737773 9.787219 5.807991 7.447719 40 H 4.918457 7.365567 7.997098 3.640521 5.614186 41 H 6.570813 4.507723 2.585551 2.257605 3.774144 42 H 8.863670 4.503623 2.588884 5.988262 6.114435 43 H 7.352683 2.554187 4.505509 5.761390 5.438075 44 H 4.186796 2.294644 6.135001 3.358376 2.074482 45 H 3.531367 3.821049 6.767482 2.727199 2.041910 46 H 4.197091 4.643894 5.470880 2.616256 5.173630 47 H 3.436920 4.391507 6.571438 3.936282 5.960085 48 H 4.593323 3.476455 4.882475 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430676 6.419199 0.000000 9 N 9.138642 11.216993 7.629186 0.000000 10 C 1.317411 1.358429 5.721551 9.899856 0.000000 11 C 2.201082 1.318472 5.658717 11.301866 2.086848 12 C 2.437045 3.602312 3.365564 10.023471 3.474633 13 C 3.303875 4.414913 2.970344 10.007205 4.296105 14 C 4.611635 5.898668 2.477256 10.047358 5.729756 15 C 5.740777 6.933433 3.180366 10.373139 6.783888 16 C 4.716233 6.434485 1.300155 8.886154 5.985928 17 C 6.047315 8.056284 2.302716 7.749962 7.359882 18 C 5.244120 7.367364 1.381575 6.857869 6.545398 19 C 8.212038 10.349574 6.489083 1.157180 9.059034 20 C 5.617449 7.852263 2.467263 5.384278 6.834031 21 C 6.519685 8.768069 3.729683 4.825833 7.691227 22 C 7.235690 9.480755 4.874560 3.504871 8.297521 23 C 7.158510 9.363071 5.087009 2.591484 8.126867 24 C 6.343755 8.507771 4.253804 3.506638 7.315439 25 C 5.520850 7.713423 2.875406 4.828103 6.628035 26 C 4.036650 4.379919 4.430530 11.347587 4.669411 27 C 4.412762 4.486468 5.193966 11.529005 4.795585 28 C 5.497098 5.065806 6.539952 12.845609 5.645953 29 C 6.187013 5.527412 7.208930 13.926421 6.320134 30 C 5.925667 5.437293 6.684401 13.786357 6.224643 31 C 4.917546 4.882546 5.358350 12.561309 5.447610 32 H 2.097936 2.150607 6.340525 9.595710 1.080922 33 H 3.229944 2.145012 6.156720 12.250630 3.146001 34 H 3.225618 5.004222 1.936110 8.158019 4.360076 35 H 5.091037 6.137948 3.317047 10.938853 6.149104 36 H 6.920481 8.950659 3.344905 7.700858 8.217646 37 H 6.888261 9.090928 4.065644 5.629528 8.084741 38 H 8.062897 10.287523 5.831202 3.485585 9.092154 39 H 6.602358 8.652969 4.894024 3.488954 7.453216 40 H 5.116551 7.203827 2.530367 5.641519 6.201752 41 H 4.204311 4.547544 4.946229 10.732395 4.596313 42 H 7.133393 6.252666 8.281698 14.929371 7.144990 43 H 6.718441 6.108078 7.438956 14.691256 6.991577 44 H 3.263190 3.959251 4.078589 10.952977 4.120610 45 H 2.518834 4.181065 2.755401 9.197140 3.744995 46 H 5.634522 6.954931 3.005718 9.655964 6.660078 47 H 6.637036 7.922930 3.472514 10.548025 7.742518 48 H 6.093254 6.951981 4.187390 11.338404 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894682 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481730 17 C 7.235589 4.807744 4.826261 3.916739 4.666110 18 C 6.679408 4.390980 4.277585 3.673321 4.351212 19 C 10.347839 8.952909 8.929075 8.921613 9.276511 20 C 7.381912 5.363306 5.288544 4.937794 5.488802 21 C 8.360723 6.397269 6.525891 6.143977 6.774990 22 C 9.232005 7.472150 7.590714 7.341201 7.891814 23 C 9.231168 7.661791 7.625731 7.539917 7.941499 24 C 8.353595 6.824172 6.600948 6.600310 6.883962 25 C 7.386246 5.631947 5.348995 5.240458 5.573510 26 C 3.311764 2.515200 1.525465 2.537185 2.999011 27 C 3.726352 3.582283 2.535855 3.621214 3.663817 28 C 4.387826 4.717549 3.805882 4.764232 4.654448 29 C 4.697791 5.074804 4.347837 5.118541 5.095038 30 C 4.370273 4.385464 3.844169 4.417124 4.637817 31 C 3.680512 3.103678 2.557369 3.122409 3.617491 32 H 3.130246 4.461069 5.222079 6.632732 7.633731 33 H 1.080404 2.863027 3.589615 4.877037 5.918826 34 H 4.372603 2.656769 1.930886 2.491872 3.088193 35 H 4.918775 2.740787 2.164122 1.091901 2.153851 36 H 8.159117 5.768797 5.885697 4.952570 5.662799 37 H 8.603317 6.548633 6.813791 6.306289 7.047974 38 H 10.065422 8.330712 8.550136 8.270625 8.869495 39 H 8.601459 7.280855 6.943097 7.076736 7.226819 40 H 6.842828 5.148939 4.636355 4.618214 4.802258 41 H 4.011844 3.827208 2.732014 3.865216 3.817212 42 H 5.528070 6.121648 5.430623 6.168660 6.058338 43 H 5.016715 5.061874 4.689567 5.088413 5.348850 44 H 2.727286 1.089853 2.184438 2.817563 4.228833 45 H 3.299551 1.089373 2.176968 2.735080 4.180680 46 H 6.067405 4.219745 2.781302 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883343 4.245269 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718029 3.027725 2.501161 3.716938 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320396 5.197120 4.266403 1.434305 2.792797 24 C 5.541453 4.933470 3.763015 2.452834 2.418638 25 C 4.159881 3.753804 2.486927 3.718360 1.398056 26 C 3.869732 6.254626 5.764735 10.297667 6.772064 27 C 4.878536 7.245947 6.567120 10.543402 7.385563 28 C 6.128154 8.532916 7.915704 11.880039 8.763035 29 C 6.575906 8.988721 8.556737 12.921611 9.554517 30 C 5.869213 8.216301 7.963635 12.731311 9.095977 31 C 4.530114 6.858609 6.612028 11.486146 7.766586 32 H 6.769401 7.957508 7.055235 8.848939 7.132069 33 H 5.741947 7.651906 7.229656 11.266973 8.081216 34 H 2.453669 4.203960 3.189463 7.101986 3.792251 35 H 2.120113 4.265582 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597069 2.932289 37 H 4.821022 2.742544 2.723922 4.582050 2.157934 38 H 6.859803 5.067308 4.644829 2.671892 3.401659 39 H 6.183448 5.870704 4.631868 2.673202 3.401299 40 H 3.782025 4.021514 2.685944 4.591382 2.147494 41 H 4.901565 7.150110 6.297524 9.789710 6.929749 42 H 7.639268 10.054106 9.632432 13.940117 10.624541 43 H 6.509126 8.770632 8.658554 13.618179 9.865807 44 H 3.392229 5.164227 5.014750 9.866617 6.127696 45 H 2.565422 3.951441 3.545409 8.112941 4.480142 46 H 2.769607 4.794692 4.199915 8.596323 5.102752 47 H 2.685561 4.465646 4.390920 9.442418 5.585122 48 H 3.436812 5.699336 5.407595 10.257413 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036404 9.076678 9.033574 7.932780 6.724821 27 C 8.709870 9.618342 9.377309 8.163362 7.079387 28 C 10.090004 11.000048 10.736928 9.502243 8.441011 29 C 10.843796 11.852822 11.716158 10.536986 9.395248 30 C 10.318877 11.426598 11.451793 10.367485 9.138364 31 C 8.964749 10.095006 10.179221 9.145857 7.886330 32 H 7.897597 8.335310 8.060482 7.304323 6.809272 33 H 9.087474 10.043664 10.099960 9.205128 8.157499 34 H 5.115468 6.004637 5.847288 4.733854 3.548314 35 H 6.797516 8.066117 8.394966 7.543242 6.170638 36 H 2.929029 4.246048 5.260268 5.270405 4.274564 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067196 8.694527 7.427772 6.444691 42 H 11.920672 12.919047 12.754165 11.554656 10.434247 43 H 11.041206 12.201033 12.309999 11.272532 10.010945 44 H 7.082607 8.235388 8.546614 7.776904 6.547517 45 H 5.411784 6.506787 6.803254 6.090275 4.907020 46 H 6.456044 7.444768 7.324448 6.170502 4.939496 47 H 6.779976 7.937463 8.092203 7.129670 5.816559 48 H 7.837405 8.941971 8.944477 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631286 6.456305 7.219592 7.227887 33 H 3.152489 3.658011 4.063050 4.065637 3.606325 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091860 36 H 7.308862 8.321403 9.603041 10.028558 9.212133 37 H 8.334639 9.148356 10.513985 11.153661 10.504662 38 H 10.052117 10.639391 12.022766 12.845444 12.372773 39 H 8.157758 8.204700 9.491500 10.619029 10.590726 40 H 5.910525 6.148713 7.488517 8.492630 8.328168 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966475 4.032633 45 H 3.460641 4.489142 5.708232 6.127469 5.420823 46 H 3.319630 3.649806 4.730407 5.436796 5.220575 47 H 4.009143 4.725440 5.636448 5.960559 5.409211 48 H 2.672753 3.194921 3.929409 4.240293 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113521 4.160248 0.000000 34 H 4.435658 4.990311 4.953294 0.000000 35 H 2.825547 7.126419 4.792958 3.492463 0.000000 36 H 7.857272 8.765716 8.580909 5.244056 5.209955 37 H 9.128965 8.358060 9.264624 5.643361 6.806761 38 H 11.025921 9.087129 10.880719 7.026856 8.932872 39 H 9.444493 7.352827 9.477940 5.017999 8.082223 40 H 7.134390 6.450970 7.574955 2.764733 5.631651 41 H 3.363252 5.289466 4.212893 3.180144 4.519882 42 H 3.383837 8.000953 4.830038 6.932880 6.050259 43 H 2.132238 8.015206 4.114563 6.555060 4.560113 44 H 2.794210 5.157315 2.689427 3.641586 2.568125 45 H 4.096458 4.594616 3.789565 2.556010 3.026353 46 H 4.243851 7.403133 6.244648 2.663191 3.059891 47 H 4.431886 8.588544 6.842324 3.894752 2.516293 48 H 3.073291 7.889848 5.746775 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282028 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822779 10.110544 7.366424 5.468129 42 H 11.089902 12.235976 13.916811 11.595866 9.511460 43 H 9.717340 11.142990 13.115248 11.548791 9.243330 44 H 6.059917 7.092767 9.040066 8.291419 6.109532 45 H 4.859927 5.513390 7.323181 6.660650 4.598754 46 H 5.802607 6.887149 8.469302 6.397191 4.059780 47 H 5.352935 6.961946 8.866384 7.548835 5.158648 48 H 6.692608 8.111356 9.929696 8.104573 5.718502 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965371 4.506811 0.000000 45 H 4.571994 7.185127 6.065808 1.770810 0.000000 46 H 3.491026 6.391106 6.054257 4.763602 4.407405 47 H 4.894166 6.874337 5.987934 4.915777 4.826608 48 H 3.557144 5.135887 4.550704 4.420696 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799259749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000019 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000046 -0.000002 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3137 1520. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000162 0.000000088 -0.000000135 2 9 0.000000240 0.000000585 0.000000336 3 9 0.000000201 0.000000670 0.000000149 4 8 0.000000079 0.000000056 0.000000106 5 7 -0.000000061 -0.000000158 0.000000717 6 7 0.000000152 -0.000000087 0.000000159 7 7 0.000000666 0.000000027 0.000000834 8 7 -0.000000084 0.000000012 -0.000000188 9 7 -0.000000322 -0.000001411 -0.000000425 10 6 0.000000377 -0.000000177 0.000000560 11 6 0.000000175 -0.000000180 0.000000557 12 6 0.000000334 0.000000252 0.000000219 13 6 0.000000057 0.000000215 0.000000198 14 6 0.000000027 0.000000383 -0.000000090 15 6 -0.000000185 0.000000397 -0.000000292 16 6 -0.000000119 0.000000044 -0.000000158 17 6 -0.000000094 -0.000000220 -0.000000311 18 6 -0.000000238 -0.000000295 -0.000000168 19 6 -0.000000846 -0.000000832 -0.000000973 20 6 -0.000000288 -0.000000421 -0.000000395 21 6 -0.000000240 -0.000000646 -0.000000246 22 6 -0.000000167 -0.000000977 -0.000000383 23 6 -0.000000245 -0.000000982 -0.000000315 24 6 -0.000000344 -0.000000700 -0.000000340 25 6 -0.000000090 -0.000000610 -0.000000399 26 6 0.000000078 0.000000420 0.000000040 27 6 0.000000107 0.000000486 0.000000126 28 6 0.000000192 0.000000701 0.000000216 29 6 0.000000239 0.000000802 0.000000295 30 6 0.000000289 0.000000839 0.000000328 31 6 0.000000234 0.000000584 0.000000269 32 1 0.000000253 -0.000000412 0.000000564 33 1 0.000000323 0.000000364 0.000000591 34 1 -0.000000015 0.000000051 -0.000000153 35 1 0.000000098 0.000000401 0.000000064 36 1 -0.000000190 -0.000000300 -0.000000295 37 1 -0.000000236 -0.000000674 -0.000000293 38 1 -0.000000369 -0.000001019 -0.000000464 39 1 -0.000000382 -0.000000719 -0.000000503 40 1 -0.000000246 -0.000000371 -0.000000337 41 1 0.000000056 0.000000355 0.000000070 42 1 0.000000330 0.000000991 0.000000357 43 1 0.000000321 0.000000949 0.000000450 44 1 0.000000251 0.000000181 0.000000440 45 1 0.000000035 -0.000000126 0.000000132 46 1 -0.000000083 0.000000340 -0.000000337 47 1 -0.000000081 0.000000523 -0.000000362 48 1 -0.000000028 0.000000601 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000423 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 0.000000065 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= -3.82D-11 DEPred=-3.75D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.15397834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -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 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.413043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927247 6.670270 2 9 0 -1.999782 10.813993 2.821649 3 9 0 2.357978 9.390869 -0.063541 4 8 0 1.085910 8.421955 4.459198 5 7 0 1.126922 11.192007 5.092794 6 7 0 2.131399 10.913693 5.954355 7 7 0 2.718922 12.602289 4.577009 8 7 0 -0.490006 7.382039 6.489534 9 7 0 3.765250 4.253774 11.995100 10 6 0 3.058270 11.782557 5.605702 11 6 0 1.499073 12.197932 4.282334 12 6 0 -0.103091 10.428071 5.111495 13 6 0 -0.055683 9.191852 4.174607 14 6 0 -1.349056 8.335757 4.370747 15 6 0 -1.361821 7.112870 3.442858 16 6 0 -1.474884 7.878243 5.800910 17 6 0 -2.192350 7.232020 8.032913 18 6 0 -0.872892 7.015626 7.765422 19 6 0 2.983654 4.723240 11.282517 20 6 0 0.122261 6.433587 8.683379 21 6 0 -0.113968 6.374929 10.060928 22 6 0 0.817841 5.813055 10.915499 23 6 0 2.013639 5.304244 10.400058 24 6 0 2.264826 5.365338 9.026993 25 6 0 1.323990 5.926383 8.180235 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173749 9.302384 1.959467 28 6 0 1.274965 9.743789 0.651897 29 6 0 0.308086 10.531844 0.054438 30 6 0 -0.803978 10.887751 0.806875 31 6 0 -0.902307 10.445333 2.112533 32 1 0 4.010769 11.832236 6.114299 33 1 0 0.857161 12.599579 3.511683 34 1 0 0.928657 7.988720 5.319974 35 1 0 -2.207873 8.968115 4.136644 36 1 0 -2.742476 7.007093 8.933749 37 1 0 -1.027084 6.786632 10.475318 38 1 0 0.628455 5.773521 11.981767 39 1 0 3.192765 4.971434 8.629090 40 1 0 1.513682 5.968955 7.115005 41 1 0 1.952158 8.688732 2.391534 42 1 0 0.426739 10.856162 -0.972141 43 1 0 -1.595486 11.502516 0.395469 44 1 0 -0.928328 11.083143 4.832850 45 1 0 -0.246558 10.104539 6.141776 46 1 0 -0.475974 6.499787 3.616241 47 1 0 -2.249467 6.504251 3.627342 48 1 0 -1.371543 7.421349 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797094 0.000000 5 N 5.475604 3.882947 5.598873 2.841886 0.000000 6 N 5.959731 5.185599 6.211715 3.088252 1.352301 7 N 7.659734 5.342794 5.654927 4.489520 2.188468 8 N 2.551626 5.245103 7.422210 2.772581 4.368203 9 N 9.343158 12.665870 13.182601 9.019003 10.136157 10 C 7.239535 5.854311 6.192810 4.061812 2.083729 11 C 6.630879 4.036195 5.244420 3.802629 1.344332 12 C 4.115620 2.998294 5.823542 2.421511 1.448061 13 C 4.044335 2.870776 4.881318 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848374 15 C 3.699383 3.806731 5.596518 2.956018 5.055244 16 C 1.735503 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326522 9.535129 4.993434 5.945029 18 C 2.540488 6.335484 8.796190 4.092162 5.346434 19 C 8.188875 11.555007 12.284595 7.989970 9.143581 20 C 3.985441 7.619114 9.500134 4.767173 6.045180 21 C 4.700883 8.698778 10.849483 6.083536 7.030391 22 C 6.073393 9.922640 11.649553 6.968648 7.933004 23 C 6.759393 10.192996 11.238594 6.773082 7.976157 24 C 6.291684 9.294139 9.942403 5.621166 7.121995 25 C 4.977409 7.978134 9.001757 4.486722 6.107202 26 C 5.270907 2.370839 3.620097 2.358620 3.018034 27 C 6.426840 3.619339 2.345802 2.651702 3.659318 28 C 7.588977 4.071502 1.345110 4.034666 4.673417 29 C 7.831942 3.614321 2.348999 4.945558 5.146974 30 C 6.918258 2.344078 3.605030 4.794923 4.710632 31 C 5.604866 1.357647 4.059144 3.681563 3.682018 32 H 8.023403 6.928570 6.845268 4.787919 3.125689 33 H 6.819207 3.438981 5.032941 4.289831 2.133997 34 H 4.132136 4.774887 5.743798 0.976400 3.217448 35 H 2.844803 2.275913 6.218301 3.354302 4.120775 36 H 2.454510 7.238912 10.613587 6.056400 6.873040 37 H 4.424729 8.703127 11.371378 6.582760 7.281390 38 H 6.770795 10.780619 12.695113 7.988274 8.778748 39 H 7.115423 9.737782 9.787242 5.808006 7.447726 40 H 4.918459 7.365577 7.997115 3.640538 5.614196 41 H 6.570814 4.507722 2.585552 2.257606 3.774149 42 H 8.863667 4.503623 2.588884 5.988264 6.114449 43 H 7.352679 2.554186 4.505509 5.761391 5.438086 44 H 4.186806 2.294642 6.135001 3.358376 2.074482 45 H 3.531366 3.821042 6.767487 2.727201 2.041910 46 H 4.197092 4.643893 5.470872 2.616255 5.173627 47 H 3.436915 4.391509 6.571432 3.936281 5.960084 48 H 4.593320 3.476456 4.882470 3.361007 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430661 6.419188 0.000000 9 N 9.138632 11.216977 7.629188 0.000000 10 C 1.317411 1.358429 5.721536 9.899838 0.000000 11 C 2.201082 1.318472 5.658710 11.301857 2.086848 12 C 2.437045 3.602313 3.365561 10.023474 3.474633 13 C 3.303872 4.414911 2.970344 10.007210 4.296102 14 C 4.611630 5.898667 2.477257 10.047361 5.729752 15 C 5.740772 6.933432 3.180369 10.373145 6.783883 16 C 4.716225 6.434481 1.300155 8.886156 5.985921 17 C 6.047307 8.056280 2.302716 7.749959 7.359874 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212025 10.349557 6.489084 1.157180 9.059015 20 C 5.617433 7.852248 2.467264 5.384278 6.834012 21 C 6.519662 8.768046 3.729682 4.825832 7.691200 22 C 7.235668 9.480731 4.874561 3.504870 8.297495 23 C 7.158496 9.363055 5.087010 2.591483 8.126847 24 C 6.343749 8.507762 4.253808 3.506637 7.315427 25 C 5.520843 7.713416 2.875411 4.828102 6.628024 26 C 4.036655 4.379926 4.430531 11.347596 4.669417 27 C 4.412770 4.486475 5.193968 11.529018 4.795593 28 C 5.497110 5.065820 6.539954 12.845624 5.645967 29 C 6.187026 5.527433 7.208930 13.926433 6.320152 30 C 5.925678 5.437313 6.684400 13.786366 6.224659 31 C 4.917554 4.882561 5.358349 12.561315 5.447621 32 H 2.097935 2.150607 6.340507 9.595686 1.080922 33 H 3.229944 2.145012 6.156718 12.250625 3.146001 34 H 3.225600 5.004205 1.936114 8.158026 4.360056 35 H 5.091035 6.137952 3.317046 10.938855 6.149104 36 H 6.920474 8.950657 3.344905 7.700853 8.217639 37 H 6.888233 9.090900 4.065641 5.629527 8.084710 38 H 8.062872 10.287495 5.831202 3.485584 9.092123 39 H 6.602359 8.652967 4.894029 3.488954 7.453211 40 H 5.116553 7.203828 2.530373 5.641518 6.201751 41 H 4.204316 4.547543 4.946232 10.732411 4.596315 42 H 7.133409 6.252689 8.281699 14.929384 7.145011 43 H 6.718452 6.108100 7.438954 14.691262 6.991594 44 H 3.263191 3.959253 4.078590 10.952981 4.120612 45 H 2.518836 4.181067 2.755396 9.197144 3.744997 46 H 5.634513 6.954924 3.005724 9.655974 6.660067 47 H 6.637029 7.922929 3.472514 10.548025 7.742511 48 H 6.093254 6.951984 4.187394 11.338413 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235588 4.807747 4.826263 3.916739 4.666110 18 C 6.679403 4.390980 4.277586 3.673322 4.351214 19 C 10.347829 8.952910 8.929079 8.921615 9.276516 20 C 7.381903 5.363305 5.288546 4.937795 5.488806 21 C 8.360707 6.397262 6.525889 6.143976 6.774994 22 C 9.231989 7.472145 7.590714 7.341202 7.891819 23 C 9.231158 7.661792 7.625735 7.539919 7.941505 24 C 8.353593 6.824179 6.600956 6.600315 6.883967 25 C 7.386245 5.631955 5.349003 5.240463 5.573515 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726358 3.582286 2.535856 3.621212 3.663814 28 C 4.387837 4.717552 3.805883 4.764230 4.654443 29 C 4.697808 5.074806 4.347838 5.118539 5.095033 30 C 4.370290 4.385465 3.844169 4.417122 4.637814 31 C 3.680525 3.103678 2.557369 3.122407 3.617489 32 H 3.130247 4.461069 5.222075 6.632726 7.633723 33 H 1.080404 2.863028 3.589618 4.877044 5.918834 34 H 4.372590 2.656765 1.930886 2.491875 3.088198 35 H 4.918780 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768801 5.885699 4.952570 5.662798 37 H 8.603295 6.548621 6.813785 6.306286 7.047977 38 H 10.065401 8.330704 8.550134 8.270624 8.869500 39 H 8.601463 7.280867 6.943109 7.076743 7.226825 40 H 6.842836 5.148954 4.636369 4.618222 4.802263 41 H 4.011844 3.827210 2.732015 3.865215 3.817208 42 H 5.528087 6.121650 5.430623 6.168657 6.058332 43 H 5.016733 5.061874 4.689567 5.088410 5.348847 44 H 2.727288 1.089852 2.184439 2.817566 4.228836 45 H 3.299553 1.089373 2.176967 2.735075 4.180676 46 H 6.067401 4.219744 2.781300 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763016 2.452833 2.418638 25 C 4.159884 3.753803 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764737 10.297674 6.772067 27 C 4.878536 7.245949 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880052 8.763040 29 C 6.575904 8.988719 8.556738 12.921621 9.554520 30 C 5.869211 8.216299 7.963635 12.731317 9.095978 31 C 4.530113 6.858607 6.612028 11.486151 7.766587 32 H 6.769391 7.957497 7.055217 8.848914 7.132046 33 H 5.741952 7.651910 7.229655 11.266967 8.081211 34 H 2.453673 4.203965 3.189468 7.101992 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183452 5.870702 4.631869 2.673201 3.401299 40 H 3.782030 4.021513 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789724 6.929756 42 H 7.639266 10.054105 9.632432 13.940128 10.624544 43 H 6.509124 8.770629 8.658552 13.618183 9.865807 44 H 3.392234 5.164233 5.014753 9.866619 6.127698 45 H 2.565418 3.951439 3.545406 8.112944 4.480141 46 H 2.769610 4.794695 4.199920 8.596332 5.102759 47 H 2.685559 4.465643 4.390918 9.442418 5.585123 48 H 3.436812 5.699336 5.407598 10.257420 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076679 9.033581 7.932791 6.724830 27 C 8.709872 9.618347 9.377319 8.163376 7.079399 28 C 10.090006 11.000053 10.736939 9.502258 8.441023 29 C 10.843795 11.852825 11.716167 10.536999 9.395259 30 C 10.318874 11.426597 11.451798 10.367495 9.138372 31 C 8.964745 10.095005 10.179225 9.145865 7.886337 32 H 7.897565 8.335278 8.060456 7.304305 6.809256 33 H 9.087462 10.043652 10.099954 9.205129 8.157502 34 H 5.115470 6.004640 5.847295 4.733864 3.548325 35 H 6.797513 8.066116 8.394967 7.543245 6.170641 36 H 2.929030 4.246047 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272978 9.067203 8.694539 7.427788 6.444705 42 H 11.920671 12.919050 12.754174 11.554669 10.434258 43 H 11.041201 12.201030 12.310002 11.272540 10.010952 44 H 7.082603 8.235385 8.546617 7.776912 6.547526 45 H 5.411776 6.506782 6.803256 6.090283 4.907027 46 H 6.456053 7.444778 7.324457 6.170510 4.939504 47 H 6.779978 7.937465 8.092204 7.129670 5.816559 48 H 7.837409 8.941977 8.944484 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631293 6.456320 7.219611 7.227903 33 H 3.152499 3.658018 4.063062 4.065655 3.606345 34 H 3.200945 3.616461 4.999115 5.880345 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334634 9.148354 10.513982 11.153655 10.504653 38 H 10.052116 10.639394 12.022769 12.845444 12.372770 39 H 8.157773 8.204719 9.491520 10.619048 10.590741 40 H 5.910539 6.148729 7.488534 8.492645 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032631 45 H 3.460641 4.489146 5.708235 6.127471 5.420822 46 H 3.319625 3.649799 4.730399 5.436789 5.220570 47 H 4.009142 4.725437 5.636444 5.960555 5.409209 48 H 2.672753 3.194920 3.929405 4.240288 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113539 4.160248 0.000000 34 H 4.435658 4.990289 4.953287 0.000000 35 H 2.825545 7.126417 4.792969 3.492464 0.000000 36 H 7.857271 8.765706 8.580914 5.244061 5.209954 37 H 9.128956 8.358024 9.264607 5.643360 6.806755 38 H 11.025917 9.087093 10.880703 7.026857 8.932869 39 H 9.444507 7.352816 9.477948 5.018012 8.082228 40 H 7.134402 6.450963 7.574967 2.764750 5.631658 41 H 3.363251 5.289468 4.212894 3.180147 4.519881 42 H 3.383837 8.000976 4.830056 6.932882 6.050255 43 H 2.132238 8.015224 4.114585 6.555060 4.560109 44 H 2.794209 5.157318 2.689430 3.641585 2.568128 45 H 4.096456 4.594619 3.789566 2.556008 3.026346 46 H 4.243847 7.403119 6.244649 2.663197 3.059891 47 H 4.431886 8.588534 6.842334 3.894755 2.516295 48 H 3.073290 7.889846 5.746786 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822779 10.110550 7.366445 5.468147 42 H 11.089901 12.235971 13.916812 11.595885 9.511475 43 H 9.717336 11.142979 13.115243 11.548804 9.243343 44 H 6.059925 7.092757 9.040060 8.291431 6.109547 45 H 4.859927 5.513376 7.323173 6.660663 4.598769 46 H 5.802610 6.887157 8.469312 6.397199 4.059786 47 H 5.352930 6.961949 8.866387 7.548834 5.158646 48 H 6.692607 8.111358 9.929702 8.104583 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471065 5.965370 4.506808 0.000000 45 H 4.571999 7.185128 6.065804 1.770809 0.000000 46 H 3.491019 6.391099 6.054253 4.763603 4.407402 47 H 4.894162 6.874332 5.987933 4.915781 4.826602 48 H 3.557143 5.135882 4.550701 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795393568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000008 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2440 2173. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000104 0.000000096 -0.000000166 2 9 0.000000209 0.000000622 0.000000256 3 9 0.000000151 0.000000721 0.000000203 4 8 -0.000000053 0.000000234 -0.000000234 5 7 0.000000648 -0.000000101 0.000000360 6 7 0.000000026 -0.000000257 0.000000509 7 7 0.000000305 -0.000000125 0.000000647 8 7 -0.000000116 -0.000000229 -0.000000174 9 7 -0.000000591 -0.000001195 -0.000000765 10 6 0.000000093 -0.000000259 0.000000440 11 6 0.000000270 0.000000285 0.000000693 12 6 0.000000059 -0.000000040 0.000000345 13 6 0.000000127 0.000000327 -0.000000071 14 6 0.000000022 0.000000159 0.000000028 15 6 0.000000070 0.000000502 -0.000000217 16 6 -0.000000042 0.000000150 -0.000000144 17 6 -0.000000191 -0.000000237 -0.000000194 18 6 -0.000000119 -0.000000170 -0.000000295 19 6 -0.000000111 -0.000001330 -0.000000170 20 6 -0.000000159 -0.000000576 -0.000000347 21 6 -0.000000228 -0.000000690 -0.000000392 22 6 -0.000000421 -0.000000870 -0.000000508 23 6 -0.000000440 -0.000000841 -0.000000635 24 6 -0.000000309 -0.000000696 -0.000000428 25 6 -0.000000490 -0.000000412 -0.000000320 26 6 0.000000225 0.000000410 0.000000340 27 6 0.000000126 0.000000472 0.000000195 28 6 0.000000170 0.000000615 0.000000204 29 6 0.000000343 0.000000888 0.000000326 30 6 0.000000248 0.000000795 0.000000348 31 6 0.000000212 0.000000658 0.000000330 32 1 0.000000243 -0.000000386 0.000000586 33 1 0.000000334 0.000000197 0.000000602 34 1 -0.000000081 -0.000000161 0.000000056 35 1 0.000000018 0.000000441 -0.000000017 36 1 -0.000000210 -0.000000261 -0.000000298 37 1 -0.000000279 -0.000000663 -0.000000292 38 1 -0.000000353 -0.000001066 -0.000000406 39 1 -0.000000334 -0.000000687 -0.000000492 40 1 -0.000000210 -0.000000289 -0.000000437 41 1 0.000000092 0.000000327 0.000000030 42 1 0.000000287 0.000000991 0.000000365 43 1 0.000000359 0.000000935 0.000000378 44 1 0.000000243 0.000000278 0.000000302 45 1 0.000000193 -0.000000025 0.000000310 46 1 -0.000000195 0.000000376 -0.000000318 47 1 -0.000000202 0.000000449 -0.000000351 48 1 -0.000000042 0.000000635 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001330 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000066 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= 9.09D-13 DEPred=-6.41D-12 R=-1.42D-01 Trust test=-1.42D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.72481559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01262 D29 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D30 0.91502 0.00000 0.00000 0.00002 0.00002 0.91504 D31 3.03145 0.00000 0.00000 0.00001 0.00001 3.03147 D32 -1.13342 0.00000 0.00000 0.00002 0.00002 -1.13340 D33 3.04278 -0.00000 0.00000 0.00001 0.00001 3.04279 D34 -1.12397 -0.00000 0.00000 0.00001 0.00001 -1.12396 D35 0.99434 0.00000 0.00000 0.00001 0.00001 0.99435 D36 -1.14985 0.00000 0.00000 0.00001 0.00001 -1.14984 D37 0.96658 0.00000 0.00000 0.00001 0.00001 0.96660 D38 3.08489 0.00000 0.00000 0.00002 0.00002 3.08491 D39 -1.04973 0.00000 0.00000 0.00000 0.00000 -1.04973 D40 1.08010 0.00000 0.00000 0.00000 0.00000 1.08010 D41 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D42 3.12194 -0.00000 0.00000 0.00000 0.00000 3.12194 D43 -1.03140 -0.00000 0.00000 0.00000 0.00000 -1.03140 D44 1.03382 -0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 -0.00000 0.00000 0.00000 0.00000 1.01216 D46 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D47 -1.07596 -0.00000 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0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.812563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927266 6.670282 2 9 0 -1.999775 10.813995 2.821647 3 9 0 2.357987 9.390857 -0.063531 4 8 0 1.085909 8.421950 4.459202 5 7 0 1.126926 11.192014 5.092778 6 7 0 2.131414 10.913712 5.954329 7 7 0 2.718903 12.602314 4.576975 8 7 0 -0.490008 7.382040 6.489541 9 7 0 3.765247 4.253751 11.995092 10 6 0 3.058271 11.782586 5.605665 11 6 0 1.499055 12.197945 4.282315 12 6 0 -0.103083 10.428071 5.111497 13 6 0 -0.055681 9.191851 4.174611 14 6 0 -1.349056 8.335761 4.370755 15 6 0 -1.361827 7.112872 3.442870 16 6 0 -1.474884 7.878251 5.800919 17 6 0 -2.192350 7.232033 8.032924 18 6 0 -0.872894 7.015630 7.765429 19 6 0 2.983650 4.723221 11.282513 20 6 0 0.122257 6.433583 8.683384 21 6 0 -0.113984 6.374893 10.060929 22 6 0 0.817824 5.813012 10.915496 23 6 0 2.013634 5.304229 10.400056 24 6 0 2.264833 5.365357 9.026995 25 6 0 1.323997 5.926407 8.180240 26 6 0 0.064277 9.651571 2.725021 27 6 0 1.173753 9.302376 1.959474 28 6 0 1.274973 9.743780 0.651903 29 6 0 0.308098 10.531837 0.054442 30 6 0 -0.803967 10.887746 0.806876 31 6 0 -0.902300 10.445331 2.112534 32 1 0 4.010775 11.832276 6.114251 33 1 0 0.857130 12.599582 3.511670 34 1 0 0.928653 7.988710 5.319976 35 1 0 -2.207872 8.968121 4.136651 36 1 0 -2.742477 7.007113 8.933760 37 1 0 -1.027110 6.786574 10.475320 38 1 0 0.628429 5.773453 11.981762 39 1 0 3.192782 4.971475 8.629092 40 1 0 1.513699 5.969004 7.115013 41 1 0 1.952160 8.688722 2.391542 42 1 0 0.426753 10.856153 -0.972137 43 1 0 -1.595472 11.502512 0.395466 44 1 0 -0.928325 11.083140 4.832858 45 1 0 -0.246535 10.104543 6.141781 46 1 0 -0.475985 6.499783 3.616257 47 1 0 -2.249477 6.504259 3.627354 48 1 0 -1.371545 7.421348 2.396183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797090 0.000000 5 N 5.475606 3.882936 5.598857 2.841892 0.000000 6 N 5.959745 5.185592 6.211687 3.088261 1.352301 7 N 7.659734 5.342770 5.654911 4.489541 2.188467 8 N 2.551626 5.245108 7.422208 2.772581 4.368218 9 N 9.343159 12.665874 13.182588 9.019000 10.136181 10 C 7.239546 5.854294 6.192782 4.061829 2.083728 11 C 6.630872 4.036172 5.244415 3.802646 1.344331 12 C 4.115616 2.998297 5.823538 2.421511 1.448062 13 C 4.044333 2.870778 4.881316 1.406047 2.498448 14 C 2.846418 2.994130 5.875227 2.438095 3.848374 15 C 3.699383 3.806732 5.596524 2.956016 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272225 17 C 1.718857 6.326526 9.535128 4.993433 5.945040 18 C 2.540487 6.335489 8.796188 4.092162 5.346451 19 C 8.188876 11.555012 12.284583 7.989968 9.143606 20 C 3.985441 7.619119 9.500130 4.767173 6.045203 21 C 4.700882 8.698795 10.849487 6.083546 7.030437 22 C 6.073392 9.922655 11.649554 6.968656 7.933048 23 C 6.759393 10.193001 11.238584 6.773080 7.976181 24 C 6.291684 9.294132 9.942384 5.621153 7.121996 25 C 4.977409 7.978126 9.001739 4.486708 6.107199 26 C 5.270906 2.370839 3.620097 2.358619 3.018023 27 C 6.426839 3.619339 2.345802 2.651698 3.659305 28 C 7.588977 4.071502 1.345110 4.034663 4.673400 29 C 7.831944 3.614321 2.348999 4.945555 5.146954 30 C 6.918259 2.344078 3.605030 4.794921 4.710614 31 C 5.604867 1.357647 4.059144 3.681562 3.682003 32 H 8.023420 6.928553 6.845234 4.787938 3.125688 33 H 6.819189 3.438948 5.032946 4.289844 2.133996 34 H 4.132131 4.774889 5.743793 0.976401 3.217466 35 H 2.844802 2.275915 6.218304 3.354301 4.120772 36 H 2.454509 7.238914 10.613587 6.056400 6.873051 37 H 4.424728 8.703155 11.371391 6.582779 7.281451 38 H 6.770794 10.780641 12.695120 7.988287 8.778804 39 H 7.115423 9.737766 9.787211 5.807983 7.447709 40 H 4.918459 7.365557 7.997086 3.640506 5.614166 41 H 6.570812 4.507723 2.585551 2.257603 3.774142 42 H 8.863669 4.503623 2.588884 5.988261 6.114428 43 H 7.352682 2.554187 4.505508 5.761390 5.438069 44 H 4.186791 2.294648 6.135005 3.358376 2.074481 45 H 3.531373 3.821055 6.767479 2.727196 2.041910 46 H 4.197089 4.643896 5.470882 2.616257 5.173632 47 H 3.436917 4.391507 6.571439 3.936282 5.960085 48 H 4.593321 3.476456 4.882475 3.361002 5.266109 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430690 6.419212 0.000000 9 N 9.138671 11.217031 7.629186 0.000000 10 C 1.317411 1.358429 5.721567 9.899896 0.000000 11 C 2.201082 1.318472 5.658724 11.301892 2.086848 12 C 2.437045 3.602312 3.365564 10.023477 3.474633 13 C 3.303874 4.414915 2.970346 10.007209 4.296106 14 C 4.611638 5.898669 2.477257 10.047358 5.729759 15 C 5.740779 6.933436 3.180365 10.373136 6.783891 16 C 4.716242 6.434490 1.300155 8.886154 5.985937 17 C 6.047334 8.056296 2.302716 7.749962 7.359901 18 C 5.244139 7.367380 1.381575 6.857869 6.545419 19 C 8.212066 10.349610 6.489083 1.157180 9.059073 20 C 5.617473 7.852286 2.467263 5.384278 6.834059 21 C 6.519728 8.768111 3.729685 4.825833 7.691275 22 C 7.235733 9.480800 4.874562 3.504871 8.297573 23 C 7.158538 9.363104 5.087009 2.591484 8.126903 24 C 6.343762 8.507785 4.253803 3.506637 7.315454 25 C 5.520853 7.713431 2.875404 4.828102 6.628044 26 C 4.036643 4.379916 4.430532 11.347592 4.669405 27 C 4.412752 4.486468 5.193967 11.529010 4.795577 28 C 5.497086 5.065801 6.539953 12.845614 5.645940 29 C 6.187000 5.527401 7.208931 13.926426 6.320119 30 C 5.925657 5.437280 6.684402 13.786363 6.224629 31 C 4.917539 4.882536 5.358351 12.561314 5.447600 32 H 2.097936 2.150607 6.340544 9.595760 1.080922 33 H 3.229944 2.145013 6.156723 12.250652 3.146001 34 H 3.225627 5.004237 1.936112 8.158024 4.360090 35 H 5.091039 6.137944 3.317047 10.938854 6.149104 36 H 6.920502 8.950672 3.344906 7.700858 8.217666 37 H 6.888316 9.090980 4.065648 5.629527 8.084801 38 H 8.062951 10.287579 5.831205 3.485585 9.092218 39 H 6.602350 8.652971 4.894021 3.488954 7.453216 40 H 5.116531 7.203815 2.530361 5.641518 6.201738 41 H 4.204302 4.547550 4.946230 10.732400 4.596309 42 H 7.133380 6.252653 8.281700 14.929376 7.144973 43 H 6.718431 6.108061 7.438957 14.691261 6.991562 44 H 3.263190 3.959247 4.078586 10.952980 4.120608 45 H 2.518836 4.181065 2.755402 9.197141 3.744996 46 H 5.634526 6.954939 3.005717 9.655961 6.660084 47 H 6.637039 7.922932 3.472513 10.548020 7.742522 48 H 6.093253 6.951980 4.187390 11.338402 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894683 3.919094 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526768 1.506824 2.481730 17 C 7.235594 4.807747 4.826263 3.916738 4.666107 18 C 6.679418 4.390982 4.277587 3.673321 4.351210 19 C 10.347864 8.952915 8.929079 8.921613 9.276508 20 C 7.381927 5.363310 5.288547 4.937794 5.488800 21 C 8.360754 6.397285 6.525901 6.143979 6.774985 22 C 9.232039 7.472165 7.590724 7.341203 7.891810 23 C 9.231190 7.661796 7.625735 7.539917 7.941497 24 C 8.353602 6.824166 6.600945 6.600308 6.883962 25 C 7.386248 5.631938 5.348991 5.240456 5.573511 26 C 3.311763 2.515200 1.525465 2.537185 2.999012 27 C 3.726356 3.582283 2.535854 3.621214 3.663818 28 C 4.387827 4.717549 3.805882 4.764232 4.654448 29 C 4.697787 5.074804 4.347837 5.118541 5.095038 30 C 4.370264 4.385465 3.844169 4.417125 4.637818 31 C 3.680504 3.103679 2.557369 3.122409 3.617491 32 H 3.130246 4.461069 5.222080 6.632736 7.633735 33 H 1.080404 2.863026 3.589617 4.877033 5.918826 34 H 4.372614 2.656770 1.930886 2.491871 3.088190 35 H 4.918769 2.740787 2.164121 1.091901 2.153851 36 H 8.159122 5.768800 5.885699 4.952569 5.662796 37 H 8.603357 6.548658 6.813807 6.306294 7.047968 38 H 10.065464 8.330734 8.550150 8.270628 8.869489 39 H 8.601456 7.280841 6.943089 7.076732 7.226821 40 H 6.842813 5.148917 4.636341 4.618209 4.802262 41 H 4.011853 3.827207 2.732013 3.865216 3.817212 42 H 5.528065 6.121649 5.430622 6.168660 6.058338 43 H 5.016704 5.061876 4.689568 5.088414 5.348851 44 H 2.727281 1.089853 2.184438 2.817560 4.228832 45 H 3.299550 1.089373 2.176968 2.735082 4.180681 46 H 6.067410 4.219745 2.781303 2.168487 1.091173 47 H 6.848250 4.712323 3.512176 2.172051 1.091955 48 H 5.883342 4.245269 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771967 2.452172 2.418936 23 C 6.320396 5.197120 4.266403 1.434305 2.792797 24 C 5.541452 4.933472 3.763015 2.452834 2.418638 25 C 4.159879 3.753806 2.486927 3.718360 1.398056 26 C 3.869732 6.254627 5.764737 10.297672 6.772067 27 C 4.878536 7.245948 6.567122 10.543407 7.385565 28 C 6.128154 8.532916 7.915705 11.880044 8.763038 29 C 6.575906 8.988721 8.556739 12.921616 9.554520 30 C 5.869213 8.216302 7.963637 12.731316 9.095979 31 C 4.530115 6.858610 6.612030 11.486151 7.766589 32 H 6.769412 7.957531 7.055260 8.848988 7.132103 33 H 5.741944 7.651905 7.229660 11.266994 8.081225 34 H 2.453669 4.203963 3.189467 7.101991 3.792256 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490038 1.079229 2.204634 6.597070 2.932290 37 H 4.821025 2.742539 2.723923 4.582049 2.157934 38 H 6.859804 5.067304 4.644829 2.671892 3.401659 39 H 6.183446 5.870706 4.631868 2.673202 3.401298 40 H 3.782022 4.021518 2.685944 4.591382 2.147494 41 H 4.901565 7.150111 6.297526 9.789716 6.929752 42 H 7.639268 10.054107 9.632433 13.940123 10.624543 43 H 6.509127 8.770633 8.658556 13.618184 9.865810 44 H 3.392224 5.164224 5.014747 9.866619 6.127696 45 H 2.565424 3.951446 3.545412 8.112943 4.480145 46 H 2.769607 4.794689 4.199913 8.596320 5.102749 47 H 2.685561 4.465642 4.390917 9.442413 5.585119 48 H 3.436811 5.699334 5.407594 10.257411 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036413 9.076687 9.033579 7.932778 6.724816 27 C 8.709879 9.618351 9.377314 8.163359 7.079383 28 C 10.090013 11.000057 10.736933 9.502241 8.441007 29 C 10.843805 11.852832 11.716163 10.536984 9.395245 30 C 10.318887 11.426607 11.451797 10.367482 9.138360 31 C 8.964758 10.095016 10.179226 9.145854 7.886326 32 H 7.897654 8.335372 8.060527 7.304343 6.809286 33 H 9.087498 10.043691 10.099978 9.205132 8.157498 34 H 5.115479 6.004647 5.847293 4.733852 3.548310 35 H 6.797519 8.066120 8.394967 7.543240 6.170635 36 H 2.929025 4.246045 5.260269 5.270409 4.274568 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867658 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272983 9.067206 8.694531 7.427770 6.444687 42 H 11.920681 12.919057 12.754169 11.554654 10.434244 43 H 11.041216 12.201043 12.310004 11.272530 10.010942 44 H 7.082618 8.235398 8.546616 7.776895 6.547505 45 H 5.411800 6.506801 6.803256 6.090264 4.907006 46 H 6.456039 7.444763 7.324445 6.170502 4.939497 47 H 6.779967 7.937454 8.092199 7.129672 5.816563 48 H 7.837401 8.941967 8.944475 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640674 5.631275 6.456289 7.219573 7.227871 33 H 3.152492 3.658023 4.063061 4.065640 3.606319 34 H 3.200944 3.616458 4.999111 5.880342 5.636884 35 H 2.760881 4.035742 4.987517 5.043782 4.091860 36 H 7.308862 8.321404 9.603042 10.028558 9.212133 37 H 8.334654 9.148370 10.513998 11.153675 10.504676 38 H 10.052130 10.639405 12.022779 12.845458 12.372786 39 H 8.157750 8.204692 9.491492 10.619022 10.590719 40 H 5.910512 6.148700 7.488505 8.492619 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980727 4.912106 4.966481 4.032639 45 H 3.460641 4.489140 5.708230 6.127470 5.420826 46 H 3.319631 3.649807 4.730409 5.436798 5.220577 47 H 4.009144 4.725440 5.636449 5.960560 5.409211 48 H 2.672753 3.194921 3.929409 4.240294 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486576 0.000000 33 H 3.113515 4.160248 0.000000 34 H 4.435658 4.990325 4.953304 0.000000 35 H 2.825547 7.126420 4.792948 3.492462 0.000000 36 H 7.857272 8.765743 8.580906 5.244060 5.209953 37 H 9.128979 8.358129 9.264656 5.643377 6.806767 38 H 11.025935 9.087205 10.880754 7.026869 8.932876 39 H 9.444486 7.352831 9.477937 5.017991 8.082219 40 H 7.134378 6.450958 7.574941 2.764715 5.631646 41 H 3.363252 5.289460 4.212908 3.180143 4.519882 42 H 3.383837 8.000933 4.830041 6.932879 6.050259 43 H 2.132239 8.015189 4.114553 6.555060 4.560114 44 H 2.794215 5.157314 2.689421 3.641586 2.568122 45 H 4.096461 4.594618 3.789562 2.556008 3.026358 46 H 4.243852 7.403139 6.244653 2.663188 3.059891 47 H 4.431886 8.588549 6.842321 3.894750 2.516293 48 H 3.073292 7.889847 5.746774 3.763160 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316793 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743474 4.291362 4.950474 2.471197 0.000000 41 H 8.226059 8.822793 10.110557 7.366416 5.468116 42 H 11.089902 12.235990 13.916825 11.595858 9.511449 43 H 9.717340 11.143005 13.115262 11.548784 9.243320 44 H 6.059913 7.092786 9.040083 8.291403 6.109509 45 H 4.859933 5.513418 7.323202 6.660630 4.598726 46 H 5.802604 6.887142 8.469295 6.397194 4.059786 47 H 5.352930 6.961933 8.866372 7.548840 5.158659 48 H 6.692605 8.111352 9.929692 8.104573 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525374 0.000000 44 H 4.471068 5.965377 4.506817 0.000000 45 H 4.571990 7.185128 6.065812 1.770811 0.000000 46 H 3.491027 6.391108 6.054259 4.763601 4.407404 47 H 4.894166 6.874337 5.987934 4.915774 4.826610 48 H 3.557144 5.135887 4.550704 4.420695 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795354992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000027 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2859 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 1731. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000273 0.000000048 -0.000000112 2 9 0.000000308 0.000000555 0.000000388 3 9 0.000000217 0.000000653 0.000000127 4 8 0.000000124 -0.000000163 0.000000384 5 7 -0.000000267 0.000000189 0.000000661 6 7 0.000000356 -0.000000188 0.000000272 7 7 0.000000407 0.000000041 0.000000723 8 7 -0.000000045 0.000000095 -0.000000293 9 7 -0.000000275 -0.000001430 -0.000000331 10 6 0.000000447 -0.000000254 0.000000702 11 6 0.000000349 -0.000000251 0.000000360 12 6 0.000000368 0.000000301 0.000000137 13 6 -0.000000010 0.000000124 0.000000343 14 6 -0.000000053 0.000000488 -0.000000171 15 6 -0.000000286 0.000000395 -0.000000296 16 6 -0.000000119 0.000000022 -0.000000193 17 6 -0.000000171 -0.000000127 -0.000000358 18 6 -0.000000303 -0.000000383 -0.000000093 19 6 -0.000000960 -0.000000769 -0.000001167 20 6 -0.000000348 -0.000000353 -0.000000281 21 6 -0.000000339 -0.000000652 -0.000000215 22 6 -0.000000085 -0.000000886 -0.000000302 23 6 -0.000000184 -0.000001012 -0.000000161 24 6 -0.000000377 -0.000000794 -0.000000416 25 6 0.000000123 -0.000000680 -0.000000501 26 6 0.000000009 0.000000480 -0.000000046 27 6 0.000000189 0.000000471 0.000000015 28 6 0.000000215 0.000000739 0.000000243 29 6 0.000000146 0.000000782 0.000000280 30 6 0.000000356 0.000000838 0.000000313 31 6 0.000000164 0.000000590 0.000000225 32 1 0.000000279 -0.000000413 0.000000593 33 1 0.000000432 0.000000361 0.000000708 34 1 0.000000028 0.000000201 -0.000000313 35 1 0.000000109 0.000000386 0.000000066 36 1 -0.000000130 -0.000000313 -0.000000304 37 1 -0.000000142 -0.000000632 -0.000000305 38 1 -0.000000336 -0.000000942 -0.000000443 39 1 -0.000000393 -0.000000799 -0.000000520 40 1 -0.000000306 -0.000000467 -0.000000309 41 1 0.000000045 0.000000373 0.000000093 42 1 0.000000345 0.000000989 0.000000368 43 1 0.000000310 0.000000948 0.000000499 44 1 0.000000158 0.000000104 0.000000464 45 1 -0.000000010 -0.000000115 0.000000127 46 1 -0.000000029 0.000000316 -0.000000345 47 1 -0.000000023 0.000000554 -0.000000379 48 1 -0.000000018 0.000000580 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001430 RMS 0.000000436 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 0.000000124 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= 1.91D-11 DEPred=-1.81D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.32901288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531332D-03 Quartic linear search produced a step of -0.64218. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 0.00000 2.14567 A14 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 0.00000 -0.00000 0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88984 0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 0.00000 1.92828 A43 2.11014 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A47 2.20672 0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 -0.00000 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-3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.125491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927258 6.670275 2 9 0 -1.999780 10.813992 2.821647 3 9 0 2.357985 9.390868 -0.063534 4 8 0 1.085908 8.421952 4.459199 5 7 0 1.126922 11.192008 5.092790 6 7 0 2.131400 10.913699 5.954350 7 7 0 2.718914 12.602296 4.577001 8 7 0 -0.490009 7.382036 6.489534 9 7 0 3.765254 4.253771 11.995094 10 6 0 3.058267 11.782566 5.605695 11 6 0 1.499066 12.197934 4.282329 12 6 0 -0.103091 10.428069 5.111496 13 6 0 -0.055684 9.191850 4.174608 14 6 0 -1.349057 8.335757 4.370749 15 6 0 -1.361824 7.112869 3.442862 16 6 0 -1.474885 7.878244 5.800912 17 6 0 -2.192350 7.232028 8.032918 18 6 0 -0.872894 7.015627 7.765424 19 6 0 2.983656 4.723236 11.282513 20 6 0 0.122259 6.433585 8.683379 21 6 0 -0.113971 6.374921 10.060928 22 6 0 0.817839 5.813045 10.915497 23 6 0 2.013639 5.304240 10.400055 24 6 0 2.264826 5.365341 9.026991 25 6 0 1.323990 5.926387 8.180234 26 6 0 0.064274 9.651572 2.725018 27 6 0 1.173751 9.302381 1.959471 28 6 0 1.274970 9.743788 0.651901 29 6 0 0.308094 10.531843 0.054441 30 6 0 -0.803972 10.887750 0.806875 31 6 0 -0.902304 10.445332 2.112533 32 1 0 4.010766 11.832250 6.114289 33 1 0 0.857152 12.599576 3.511678 34 1 0 0.928653 7.988713 5.319974 35 1 0 -2.207874 8.968115 4.136645 36 1 0 -2.742475 7.007107 8.933755 37 1 0 -1.027088 6.786620 10.475319 38 1 0 0.628453 5.773508 11.981765 39 1 0 3.192767 4.971441 8.629086 40 1 0 1.513683 5.968964 7.115004 41 1 0 1.952159 8.688729 2.391539 42 1 0 0.426748 10.856162 -0.972137 43 1 0 -1.595479 11.502515 0.395468 44 1 0 -0.928329 11.083140 4.832851 45 1 0 -0.246553 10.104539 6.141778 46 1 0 -0.475980 6.499783 3.616248 47 1 0 -2.249472 6.504253 3.627344 48 1 0 -1.371541 7.421347 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475600 3.882943 5.598865 2.841888 0.000000 6 N 5.959729 5.185597 6.211705 3.088257 1.352301 7 N 7.659729 5.342787 5.654919 4.489527 2.188467 8 N 2.551626 5.245105 7.422209 2.772580 4.368208 9 N 9.343159 12.665869 13.182590 9.018998 10.136159 10 C 7.239532 5.854306 6.192800 4.061819 2.083728 11 C 6.630872 4.036188 5.244415 3.802634 1.344331 12 C 4.115614 2.998295 5.823540 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699385 3.806732 5.596523 2.956017 5.055244 16 C 1.735502 4.215466 7.167333 2.941679 4.272220 17 C 1.718857 6.326523 9.535128 4.993432 5.945028 18 C 2.540488 6.335485 8.796188 4.092160 5.346437 19 C 8.188876 11.555007 12.284585 7.989965 9.143584 20 C 3.985441 7.619115 9.500131 4.767171 6.045185 21 C 4.700883 8.698782 10.849480 6.083536 7.030401 22 C 6.073393 9.922643 11.649549 6.968646 7.933012 23 C 6.759394 10.192996 11.238586 6.773078 7.976161 24 C 6.291684 9.294136 9.942394 5.621160 7.121995 25 C 4.977409 7.978131 9.001749 4.486717 6.107201 26 C 5.270906 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588977 4.071502 1.345110 4.034664 4.673409 29 C 7.831943 3.614321 2.348999 4.945557 5.146965 30 C 6.918258 2.344078 3.605030 4.794922 4.710625 31 C 5.604865 1.357647 4.059144 3.681562 3.682012 32 H 8.023402 6.928565 6.845257 4.787927 3.125689 33 H 6.819197 3.438970 5.032937 4.289833 2.133996 34 H 4.132132 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275914 6.218303 3.354302 4.120774 36 H 2.454510 7.238911 10.613587 6.056398 6.873037 37 H 4.424729 8.703134 11.371378 6.582762 7.281402 38 H 6.770796 10.780624 12.695110 7.988274 8.778758 39 H 7.115422 9.737776 9.787228 5.807997 7.447721 40 H 4.918458 7.365571 7.997105 3.640528 5.614189 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863668 4.503623 2.588884 5.988262 6.114440 43 H 7.352680 2.554187 4.505509 5.761390 5.438080 44 H 4.186796 2.294644 6.135001 3.358376 2.074482 45 H 3.531363 3.821046 6.767484 2.727200 2.041910 46 H 4.197092 4.643895 5.470880 2.616256 5.173629 47 H 3.436921 4.391508 6.571437 3.936282 5.960085 48 H 4.593324 3.476457 4.882473 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430671 6.419196 0.000000 9 N 9.138638 11.216987 7.629186 0.000000 10 C 1.317411 1.358429 5.721547 9.899849 0.000000 11 C 2.201082 1.318472 5.658715 11.301862 2.086848 12 C 2.437045 3.602312 3.365563 10.023471 3.474633 13 C 3.303874 4.414913 2.970345 10.007207 4.296104 14 C 4.611633 5.898668 2.477256 10.047359 5.729755 15 C 5.740775 6.933433 3.180366 10.373140 6.783887 16 C 4.716230 6.434483 1.300155 8.886155 5.985925 17 C 6.047310 8.056280 2.302716 7.749961 7.359877 18 C 5.244114 7.367360 1.381575 6.857869 6.545392 19 C 8.212033 10.349568 6.489083 1.157180 9.059027 20 C 5.617443 7.852258 2.467263 5.384278 6.834024 21 C 6.519676 8.768060 3.729683 4.825832 7.691217 22 C 7.235682 9.480746 4.874561 3.504871 8.297511 23 C 7.158505 9.363065 5.087009 2.591484 8.126860 24 C 6.343753 8.507768 4.253806 3.506637 7.315435 25 C 5.520847 7.713421 2.875408 4.828102 6.628032 26 C 4.036652 4.379922 4.430531 11.347590 4.669413 27 C 4.412765 4.486471 5.193967 11.529010 4.795588 28 C 5.497102 5.065812 6.539953 12.845615 5.645958 29 C 6.187017 5.527420 7.208930 13.926426 6.320140 30 C 5.925671 5.437301 6.684401 13.786360 6.224649 31 C 4.917549 4.882552 5.358350 12.561311 5.447614 32 H 2.097936 2.150607 6.340520 9.595701 1.080922 33 H 3.229944 2.145013 6.156720 12.250627 3.146001 34 H 3.225613 5.004217 1.936112 8.158022 4.360070 35 H 5.091037 6.137950 3.317046 10.938853 6.149104 36 H 6.920475 8.950654 3.344905 7.700856 8.217640 37 H 6.888250 9.090917 4.065643 5.629527 8.084729 38 H 8.062887 10.287512 5.831202 3.485584 9.092142 39 H 6.602358 8.652969 4.894026 3.488954 7.453214 40 H 5.116551 7.203828 2.530369 5.641518 6.201752 41 H 4.204312 4.547545 4.946231 10.732401 4.596314 42 H 7.133399 6.252675 8.281699 14.929376 7.144997 43 H 6.718445 6.108086 7.438955 14.691258 6.991583 44 H 3.263190 3.959251 4.078590 10.952978 4.120610 45 H 2.518835 4.181065 2.755400 9.197140 3.744996 46 H 5.634519 6.954930 3.005718 9.655966 6.660075 47 H 6.637033 7.922931 3.472513 10.548025 7.742516 48 H 6.093253 6.951982 4.187390 11.338406 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976361 2.526768 1.506824 2.481731 17 C 7.235585 4.807743 4.826261 3.916738 4.666111 18 C 6.679405 4.390979 4.277585 3.673322 4.351213 19 C 10.347835 8.952909 8.929076 8.921613 9.276512 20 C 7.381908 5.363305 5.288545 4.937794 5.488803 21 C 8.360716 6.397266 6.525890 6.143977 6.774991 22 C 9.231999 7.472148 7.590714 7.341201 7.891816 23 C 9.231164 7.661791 7.625733 7.539917 7.941501 24 C 8.353595 6.824174 6.600951 6.600312 6.883963 25 C 7.386246 5.631950 5.348999 5.240460 5.573511 26 C 3.311767 2.515200 1.525465 2.537184 2.999011 27 C 3.726356 3.582284 2.535855 3.621213 3.663817 28 C 4.387831 4.717550 3.805882 4.764232 4.654447 29 C 4.697798 5.074805 4.347837 5.118541 5.095037 30 C 4.370280 4.385464 3.844169 4.417124 4.637817 31 C 3.680517 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222078 6.632730 7.633728 33 H 1.080404 2.863027 3.589616 4.877040 5.918830 34 H 4.372599 2.656768 1.930886 2.491873 3.088193 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159113 5.768796 5.885697 4.952570 5.662800 37 H 8.603308 6.548628 6.813789 6.306288 7.047975 38 H 10.065414 8.330708 8.550135 8.270625 8.869496 39 H 8.601461 7.280859 6.943101 7.076738 7.226821 40 H 6.842831 5.148944 4.636360 4.618217 4.802259 41 H 4.011845 3.827208 2.732014 3.865216 3.817211 42 H 5.528077 6.121649 5.430623 6.168660 6.058337 43 H 5.016722 5.061875 4.689567 5.088412 5.348850 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067405 4.219745 2.781302 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297669 6.772065 27 C 4.878536 7.245947 6.567122 10.543407 7.385565 28 C 6.128154 8.532916 7.915705 11.880044 8.763038 29 C 6.575905 8.988720 8.556738 12.921615 9.554519 30 C 5.869213 8.216300 7.963635 12.731313 9.095977 31 C 4.530114 6.858607 6.612028 11.486148 7.766586 32 H 6.769397 7.957501 7.055228 8.848930 7.132061 33 H 5.741948 7.651905 7.229654 11.266971 8.081214 34 H 2.453671 4.203962 3.189466 7.101989 3.792254 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597068 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183449 5.870703 4.631868 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297526 9.789716 6.929752 42 H 7.639267 10.054106 9.632432 13.940122 10.624542 43 H 6.509125 8.770630 8.658553 13.618180 9.865807 44 H 3.392230 5.164227 5.014750 9.866617 6.127696 45 H 2.565419 3.951437 3.545406 8.112941 4.480141 46 H 2.769608 4.794693 4.199916 8.596325 5.102753 47 H 2.685561 4.465647 4.390920 9.442418 5.585123 48 H 3.436812 5.699337 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076678 9.033577 7.932784 6.724825 27 C 8.709871 9.618344 9.377313 8.163367 7.079392 28 C 10.090005 11.000050 10.736933 9.502249 8.441016 29 C 10.843796 11.852823 11.716162 10.536992 9.395253 30 C 10.318876 11.426597 11.451795 10.367489 9.138367 31 C 8.964747 10.095006 10.179223 9.145860 7.886333 32 H 7.897585 8.335299 8.060473 7.304317 6.809267 33 H 9.087469 10.043659 10.099958 9.205128 8.157500 34 H 5.115470 6.004639 5.847291 4.733858 3.548319 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929029 4.246048 5.260267 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272976 9.067199 8.694532 7.427779 6.444697 42 H 11.920672 12.919049 12.754169 11.554662 10.434252 43 H 11.041205 12.201032 12.310001 11.272535 10.010948 44 H 7.082605 8.235386 8.546615 7.776907 6.547520 45 H 5.411780 6.506784 6.803254 6.090277 4.907022 46 H 6.456046 7.444770 7.324450 6.170503 4.939497 47 H 6.779977 7.937465 8.092204 7.129670 5.816560 48 H 7.837406 8.941972 8.944478 7.836967 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640684 5.631288 6.456310 7.219598 7.227893 33 H 3.152494 3.658016 4.063056 4.065645 3.606333 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308861 8.321403 9.603041 10.028557 9.212131 37 H 8.334638 9.148356 10.513984 11.153659 10.504659 38 H 10.052116 10.639393 12.022767 12.845444 12.372772 39 H 8.157764 8.204708 9.491508 10.619037 10.590732 40 H 5.910530 6.148719 7.488524 8.492636 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319630 3.649806 4.730407 5.436796 5.220576 47 H 4.009143 4.725439 5.636447 5.960558 5.409210 48 H 2.672753 3.194920 3.929408 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990304 4.953293 0.000000 35 H 2.825546 7.126418 4.792962 3.492463 0.000000 36 H 7.857270 8.765709 8.580906 5.244058 5.209954 37 H 9.128961 8.358046 9.264616 5.643362 6.806759 38 H 11.025920 9.087116 10.880712 7.026857 8.932871 39 H 9.444498 7.352824 9.477943 5.018004 8.082225 40 H 7.134395 6.450967 7.574960 2.764739 5.631653 41 H 3.363252 5.289467 4.212895 3.180145 4.519882 42 H 3.383837 8.000961 4.830046 6.932881 6.050257 43 H 2.132238 8.015212 4.114572 6.555060 4.560112 44 H 2.794210 5.157316 2.689427 3.641586 2.568127 45 H 4.096457 4.594617 3.789565 2.556010 3.026351 46 H 4.243851 7.403128 6.244650 2.663191 3.059891 47 H 4.431886 8.588541 6.842328 3.894752 2.516293 48 H 3.073292 7.889847 5.746780 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822779 10.110547 7.366433 5.468136 42 H 11.089901 12.235974 13.916812 11.595873 9.511466 43 H 9.717337 11.142986 13.115246 11.548796 9.243335 44 H 6.059916 7.092763 9.040063 8.291423 6.109537 45 H 4.859923 5.513384 7.323177 6.660654 4.598758 46 H 5.802608 6.887151 8.469305 6.397192 4.059781 47 H 5.352936 6.961948 8.866386 7.548835 5.158648 48 H 6.692609 8.111356 9.929698 8.104575 5.718504 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571995 7.185127 6.065807 1.770810 0.000000 46 H 3.491025 6.391106 6.054258 4.763603 4.407403 47 H 4.894165 6.874335 5.987934 4.915778 4.826605 48 H 3.557143 5.135886 4.550704 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798412991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000018 0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000020 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3156 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000144 0.000000080 -0.000000162 2 9 0.000000230 0.000000601 0.000000320 3 9 0.000000174 0.000000685 0.000000170 4 8 0.000000009 0.000000075 0.000000025 5 7 0.000000158 0.000000071 0.000000514 6 7 0.000000216 -0.000000257 0.000000337 7 7 0.000000319 -0.000000019 0.000000689 8 7 -0.000000134 -0.000000013 -0.000000168 9 7 -0.000000451 -0.000001326 -0.000000558 10 6 0.000000312 -0.000000236 0.000000594 11 6 0.000000320 0.000000017 0.000000510 12 6 0.000000185 0.000000132 0.000000270 13 6 0.000000061 0.000000185 0.000000105 14 6 0.000000010 0.000000326 -0.000000088 15 6 -0.000000110 0.000000436 -0.000000265 16 6 -0.000000002 0.000000048 -0.000000095 17 6 -0.000000124 -0.000000194 -0.000000247 18 6 -0.000000141 -0.000000288 -0.000000294 19 6 -0.000000470 -0.000001073 -0.000000607 20 6 -0.000000239 -0.000000451 -0.000000358 21 6 -0.000000259 -0.000000668 -0.000000339 22 6 -0.000000346 -0.000000883 -0.000000381 23 6 -0.000000322 -0.000000927 -0.000000428 24 6 -0.000000326 -0.000000691 -0.000000486 25 6 -0.000000248 -0.000000506 -0.000000391 26 6 0.000000133 0.000000468 0.000000133 27 6 0.000000096 0.000000481 0.000000144 28 6 0.000000205 0.000000683 0.000000186 29 6 0.000000244 0.000000823 0.000000321 30 6 0.000000278 0.000000819 0.000000354 31 6 0.000000260 0.000000592 0.000000245 32 1 0.000000268 -0.000000407 0.000000584 33 1 0.000000388 0.000000270 0.000000684 34 1 -0.000000031 0.000000007 -0.000000079 35 1 0.000000085 0.000000406 0.000000035 36 1 -0.000000205 -0.000000305 -0.000000284 37 1 -0.000000238 -0.000000683 -0.000000292 38 1 -0.000000357 -0.000001045 -0.000000424 39 1 -0.000000344 -0.000000725 -0.000000498 40 1 -0.000000240 -0.000000361 -0.000000347 41 1 0.000000072 0.000000346 0.000000064 42 1 0.000000319 0.000000988 0.000000360 43 1 0.000000335 0.000000945 0.000000433 44 1 0.000000232 0.000000183 0.000000400 45 1 0.000000081 -0.000000073 0.000000217 46 1 -0.000000116 0.000000353 -0.000000337 47 1 -0.000000110 0.000000504 -0.000000358 48 1 -0.000000034 0.000000608 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000027 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= -6.37D-11 DEPred=-5.13D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.18470852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.966913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927253 6.670273 2 9 0 -1.999779 10.813994 2.821650 3 9 0 2.357979 9.390864 -0.063539 4 8 0 1.085911 8.421954 4.459199 5 7 0 1.126924 11.192011 5.092788 6 7 0 2.131407 10.913699 5.954342 7 7 0 2.718913 12.602301 4.576996 8 7 0 -0.490006 7.382040 6.489537 9 7 0 3.765245 4.253762 11.995099 10 6 0 3.058272 11.782568 5.605685 11 6 0 1.499064 12.197940 4.282328 12 6 0 -0.103087 10.428071 5.111496 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349055 8.335759 4.370750 15 6 0 -1.361822 7.112871 3.442862 16 6 0 -1.474883 7.878246 5.800913 17 6 0 -2.192350 7.232025 8.032917 18 6 0 -0.872892 7.015628 7.765425 19 6 0 2.983650 4.723231 11.282517 20 6 0 0.122260 6.433586 8.683381 21 6 0 -0.113975 6.374915 10.060929 22 6 0 0.817833 5.813038 10.915499 23 6 0 2.013636 5.304237 10.400059 24 6 0 2.264828 5.365345 9.026996 25 6 0 1.323993 5.926392 8.180238 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173750 9.302381 1.959469 28 6 0 1.274966 9.743786 0.651898 29 6 0 0.308089 10.531841 0.054439 30 6 0 -0.803975 10.887749 0.806875 31 6 0 -0.902305 10.445333 2.112534 32 1 0 4.010773 11.832251 6.114276 33 1 0 0.857146 12.599585 3.511682 34 1 0 0.928657 7.988717 5.319975 35 1 0 -2.207872 8.968117 4.136646 36 1 0 -2.742476 7.007100 8.933753 37 1 0 -1.027094 6.786610 10.475319 38 1 0 0.628443 5.773495 11.981766 39 1 0 3.192771 4.971448 8.629092 40 1 0 1.513690 5.968973 7.115009 41 1 0 1.952159 8.688729 2.391536 42 1 0 0.426742 10.856158 -0.972140 43 1 0 -1.595482 11.502514 0.395469 44 1 0 -0.928327 11.083141 4.832854 45 1 0 -0.246547 10.104540 6.141778 46 1 0 -0.475976 6.499786 3.616247 47 1 0 -2.249468 6.504254 3.627347 48 1 0 -1.371542 7.421348 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475605 3.882942 5.598869 2.841889 0.000000 6 N 5.959738 5.185595 6.211703 3.088254 1.352301 7 N 7.659735 5.342784 5.654924 4.489530 2.188467 8 N 2.551626 5.245104 7.422210 2.772581 4.368209 9 N 9.343159 12.665872 13.182601 9.019005 10.136170 10 C 7.239541 5.854303 6.192799 4.061818 2.083729 11 C 6.630876 4.036185 5.244422 3.802637 1.344332 12 C 4.115619 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699383 3.806732 5.596519 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326523 9.535128 4.993434 5.945034 18 C 2.540488 6.335485 8.796190 4.092163 5.346441 19 C 8.188875 11.555009 12.284594 7.989971 9.143593 20 C 3.985441 7.619115 9.500134 4.767174 6.045190 21 C 4.700883 8.698783 10.849486 6.083541 7.030410 22 C 6.073392 9.922645 11.649556 6.968653 7.933023 23 C 6.759393 10.192998 11.238593 6.773083 7.976169 24 C 6.291684 9.294137 9.942399 5.621163 7.121998 25 C 4.977409 7.978131 9.001752 4.486718 6.107203 26 C 5.270906 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831942 3.614321 2.348999 4.945557 5.146967 30 C 6.918257 2.344078 3.605030 4.794923 4.710626 31 C 5.604865 1.357647 4.059144 3.681562 3.682012 32 H 8.023411 6.928562 6.845253 4.787925 3.125689 33 H 6.819199 3.438968 5.032950 4.289839 2.133997 34 H 4.132135 4.774888 5.743797 0.976401 3.217454 35 H 2.844803 2.275914 6.218301 3.354302 4.120774 36 H 2.454510 7.238912 10.613587 6.056401 6.873045 37 H 4.424729 8.703136 11.371384 6.582768 7.281414 38 H 6.770795 10.780627 12.695118 7.988281 8.778771 39 H 7.115423 9.737777 9.787234 5.808000 7.447723 40 H 4.918459 7.365570 7.997107 3.640527 5.614186 41 H 6.570813 4.507722 2.585552 2.257606 3.774148 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352679 2.554187 4.505509 5.761391 5.438080 44 H 4.186799 2.294644 6.135004 3.358376 2.074482 45 H 3.531369 3.821047 6.767485 2.727199 2.041910 46 H 4.197091 4.643894 5.470874 2.616255 5.173629 47 H 3.436915 4.391509 6.571433 3.936281 5.960085 48 H 4.593321 3.476457 4.882471 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430672 6.419198 0.000000 9 N 9.138651 11.217004 7.629188 0.000000 10 C 1.317411 1.358429 5.721548 9.899866 0.000000 11 C 2.201082 1.318472 5.658716 11.301875 2.086848 12 C 2.437045 3.602312 3.365562 10.023477 3.474633 13 C 3.303872 4.414913 2.970345 10.007212 4.296103 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933434 3.180368 10.373142 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047320 8.056287 2.302716 7.749960 7.359886 18 C 5.244120 7.367365 1.381575 6.857869 6.545399 19 C 8.212044 10.349583 6.489084 1.157180 9.059042 20 C 5.617450 7.852265 2.467263 5.384278 6.834032 21 C 6.519690 8.768073 3.729684 4.825832 7.691232 22 C 7.235696 9.480761 4.874562 3.504870 8.297528 23 C 7.158515 9.363078 5.087010 2.591483 8.126873 24 C 6.343756 8.507775 4.253807 3.506637 7.315441 25 C 5.520848 7.713424 2.875408 4.828102 6.628034 26 C 4.036649 4.379923 4.430532 11.347597 4.669411 27 C 4.412761 4.486474 5.193968 11.529019 4.795586 28 C 5.497099 5.065816 6.539954 12.845624 5.645956 29 C 6.187015 5.527422 7.208930 13.926434 6.320139 30 C 5.925669 5.437301 6.684401 13.786367 6.224647 31 C 4.917547 4.882551 5.358349 12.561316 5.447612 32 H 2.097936 2.150607 6.340522 9.595721 1.080922 33 H 3.229944 2.145012 6.156721 12.250640 3.146001 34 H 3.225608 5.004217 1.936114 8.158027 4.360068 35 H 5.091036 6.137949 3.317046 10.938855 6.149104 36 H 6.920487 8.950663 3.344906 7.700854 8.217652 37 H 6.888267 9.090932 4.065644 5.629527 8.084747 38 H 8.062905 10.287531 5.831203 3.485584 9.092163 39 H 6.602358 8.652973 4.894027 3.488954 7.453217 40 H 5.116546 7.203827 2.530369 5.641518 6.201748 41 H 4.204308 4.547548 4.946232 10.732411 4.596312 42 H 7.133397 6.252677 8.281699 14.929385 7.144996 43 H 6.718443 6.108085 7.438955 14.691264 6.991581 44 H 3.263191 3.959251 4.078587 10.952981 4.120611 45 H 2.518837 4.181066 2.755397 9.197143 3.744997 46 H 5.634516 6.954930 3.005722 9.655969 6.660072 47 H 6.637032 7.922931 3.472513 10.548022 7.742515 48 H 6.093252 6.951983 4.187393 11.338409 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481731 17 C 7.235590 4.807747 4.826263 3.916738 4.666109 18 C 6.679409 4.390980 4.277587 3.673322 4.351213 19 C 10.347847 8.952913 8.929081 8.921615 9.276513 20 C 7.381913 5.363307 5.288547 4.937795 5.488804 21 C 8.360726 6.397271 6.525894 6.143978 6.774991 22 C 9.232010 7.472153 7.590719 7.341203 7.891816 23 C 9.231173 7.661794 7.625737 7.539919 7.941502 24 C 8.353600 6.824175 6.600954 6.600313 6.883966 25 C 7.386248 5.631949 5.349000 5.240461 5.573514 26 C 3.311769 2.515201 1.525466 2.537184 2.999010 27 C 3.726360 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717552 3.805883 4.764230 4.654444 29 C 4.697803 5.074806 4.347838 5.118539 5.095034 30 C 4.370281 4.385466 3.844169 4.417122 4.637815 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632729 7.633726 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372600 2.656766 1.930886 2.491874 3.088196 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159120 5.768801 5.885699 4.952570 5.662797 37 H 8.603319 6.548635 6.813793 6.306289 7.047973 38 H 10.065427 8.330716 8.550140 8.270626 8.869496 39 H 8.601464 7.280858 6.943103 7.076740 7.226824 40 H 6.842830 5.148940 4.636360 4.618218 4.802263 41 H 4.011851 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121651 5.430623 6.168658 6.058333 43 H 5.016723 5.061875 4.689567 5.088411 5.348848 44 H 2.727285 1.089852 2.184439 2.817563 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067405 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764737 10.297675 6.772068 27 C 4.878536 7.245949 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880052 8.763041 29 C 6.575904 8.988720 8.556738 12.921622 9.554521 30 C 5.869212 8.216300 7.963635 12.731318 9.095979 31 C 4.530113 6.858608 6.612028 11.486152 7.766588 32 H 6.769400 7.957512 7.055235 8.848948 7.132070 33 H 5.741949 7.651908 7.229657 11.266981 8.081217 34 H 2.453673 4.203965 3.189468 7.101993 3.792257 35 H 2.120112 4.265581 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021515 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789724 6.929756 42 H 7.639266 10.054105 9.632433 13.940129 10.624544 43 H 6.509124 8.770629 8.658553 13.618185 9.865808 44 H 3.392229 5.164228 5.014749 9.866619 6.127696 45 H 2.565420 3.951442 3.545407 8.112944 4.480141 46 H 2.769609 4.794693 4.199918 8.596328 5.102756 47 H 2.685560 4.465642 4.390917 9.442415 5.585121 48 H 3.436812 5.699335 5.407596 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076683 9.033582 7.932788 6.724826 27 C 8.709876 9.618350 9.377320 8.163372 7.079395 28 C 10.090010 11.000057 10.736940 9.502254 8.441019 29 C 10.843800 11.852829 11.716167 10.536996 9.395255 30 C 10.318879 11.426602 11.451800 10.367492 9.138369 31 C 8.964750 10.095010 10.179226 9.145862 7.886334 32 H 7.897603 8.335319 8.060488 7.304323 6.809270 33 H 9.087476 10.043668 10.099966 9.205134 8.157503 34 H 5.115474 6.004644 5.847296 4.733861 3.548321 35 H 6.797515 8.066118 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067207 8.694539 7.427784 6.444700 42 H 11.920676 12.919054 12.754175 11.554666 10.434254 43 H 11.041207 12.201035 12.310004 11.272538 10.010949 44 H 7.082607 8.235389 8.546616 7.776906 6.547517 45 H 5.411785 6.506789 6.803256 6.090276 4.907019 46 H 6.456048 7.444773 7.324453 6.170508 4.939502 47 H 6.779973 7.937461 8.092202 7.129670 5.816560 48 H 7.837406 8.941974 8.944481 7.836971 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631284 6.456307 7.219595 7.227889 33 H 3.152500 3.658026 4.063068 4.065655 3.606339 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334642 9.148361 10.513989 11.153663 10.504662 38 H 10.052122 10.639400 12.022775 12.845451 12.372777 39 H 8.157767 8.204712 9.491513 10.619041 10.590735 40 H 5.910531 6.148720 7.488525 8.492637 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912104 4.966478 4.032635 45 H 3.460641 4.489144 5.708234 6.127471 5.420824 46 H 3.319627 3.649801 4.730402 5.436791 5.220572 47 H 4.009143 4.725437 5.636444 5.960556 5.409209 48 H 2.672753 3.194919 3.929405 4.240289 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990301 4.953295 0.000000 35 H 2.825545 7.126418 4.792961 3.492464 0.000000 36 H 7.857271 8.765723 8.580910 5.244061 5.209954 37 H 9.128965 8.358068 9.264625 5.643367 6.806759 38 H 11.025924 9.087141 10.880723 7.026863 8.932871 39 H 9.444501 7.352826 9.477948 5.018006 8.082226 40 H 7.134395 6.450963 7.574961 2.764738 5.631654 41 H 3.363251 5.289463 4.212905 3.180146 4.519881 42 H 3.383837 8.000958 4.830056 6.932881 6.050255 43 H 2.132238 8.015209 4.114575 6.555060 4.560110 44 H 2.794212 5.157317 2.689426 3.641584 2.568126 45 H 4.096458 4.594619 3.789564 2.556006 3.026351 46 H 4.243849 7.403125 6.244653 2.663194 3.059891 47 H 4.431886 8.588539 6.842331 3.894754 2.516294 48 H 3.073291 7.889845 5.746785 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822786 10.110555 7.366438 5.468137 42 H 11.089901 12.235978 13.916818 11.595878 9.511467 43 H 9.717337 11.142988 13.115250 11.548798 9.243335 44 H 6.059919 7.092767 9.040067 8.291421 6.109533 45 H 4.859929 5.513391 7.323183 6.660651 4.598752 46 H 5.802608 6.887152 8.469306 6.397198 4.059787 47 H 5.352930 6.961943 8.866381 7.548836 5.158650 48 H 6.692606 8.111356 9.929698 8.104580 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491021 6.391101 6.054254 4.763602 4.407402 47 H 4.894163 6.874333 5.987933 4.915778 4.826605 48 H 3.557142 5.135883 4.550702 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794095175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2214 1099. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000101 0.000000145 -0.000000175 2 9 0.000000233 0.000000599 0.000000290 3 9 0.000000189 0.000000706 0.000000174 4 8 0.000000008 0.000000135 -0.000000061 5 7 0.000000453 -0.000000025 0.000000328 6 7 0.000000054 -0.000000130 0.000000498 7 7 0.000000351 -0.000000057 0.000000498 8 7 -0.000000207 -0.000000210 -0.000000087 9 7 -0.000000455 -0.000001257 -0.000000622 10 6 0.000000184 -0.000000355 0.000000634 11 6 0.000000243 0.000000113 0.000000721 12 6 0.000000146 0.000000004 0.000000287 13 6 0.000000102 0.000000280 0.000000035 14 6 -0.000000004 0.000000276 -0.000000063 15 6 -0.000000024 0.000000472 -0.000000233 16 6 0.000000050 0.000000055 -0.000000095 17 6 -0.000000152 -0.000000237 -0.000000208 18 6 -0.000000018 -0.000000183 -0.000000423 19 6 -0.000000450 -0.000001133 -0.000000518 20 6 -0.000000237 -0.000000537 -0.000000314 21 6 -0.000000244 -0.000000642 -0.000000394 22 6 -0.000000274 -0.000000882 -0.000000451 23 6 -0.000000334 -0.000000902 -0.000000503 24 6 -0.000000349 -0.000000740 -0.000000393 25 6 -0.000000375 -0.000000512 -0.000000357 26 6 0.000000151 0.000000421 0.000000222 27 6 0.000000132 0.000000469 0.000000165 28 6 0.000000178 0.000000641 0.000000246 29 6 0.000000296 0.000000875 0.000000293 30 6 0.000000258 0.000000808 0.000000358 31 6 0.000000215 0.000000627 0.000000312 32 1 0.000000272 -0.000000374 0.000000591 33 1 0.000000382 0.000000232 0.000000625 34 1 -0.000000054 -0.000000073 -0.000000045 35 1 0.000000030 0.000000434 0.000000003 36 1 -0.000000204 -0.000000266 -0.000000276 37 1 -0.000000234 -0.000000630 -0.000000285 38 1 -0.000000334 -0.000001004 -0.000000409 39 1 -0.000000368 -0.000000730 -0.000000495 40 1 -0.000000243 -0.000000356 -0.000000384 41 1 0.000000074 0.000000346 0.000000039 42 1 0.000000305 0.000000998 0.000000363 43 1 0.000000346 0.000000940 0.000000407 44 1 0.000000221 0.000000244 0.000000328 45 1 0.000000136 -0.000000045 0.000000252 46 1 -0.000000156 0.000000362 -0.000000323 47 1 -0.000000158 0.000000475 -0.000000361 48 1 -0.000000036 0.000000621 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000066 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= 3.46D-11 DEPred=-1.97D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.14916336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 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-3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01407 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-1.893932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927255 6.670273 2 9 0 -1.999788 10.813986 2.821641 3 9 0 2.357990 9.390881 -0.063530 4 8 0 1.085905 8.421956 4.459199 5 7 0 1.126916 11.192001 5.092801 6 7 0 2.131377 10.913694 5.954382 7 7 0 2.718927 12.602271 4.577024 8 7 0 -0.490011 7.382032 6.489529 9 7 0 3.765267 4.253790 11.995087 10 6 0 3.058256 11.782550 5.605733 11 6 0 1.499081 12.197917 4.282336 12 6 0 -0.103101 10.428070 5.111493 13 6 0 -0.055690 9.191850 4.174605 14 6 0 -1.349061 8.335754 4.370745 15 6 0 -1.361824 7.112867 3.442856 16 6 0 -1.474888 7.878240 5.800908 17 6 0 -2.192349 7.232027 8.032915 18 6 0 -0.872893 7.015626 7.765419 19 6 0 2.983666 4.723251 11.282506 20 6 0 0.122261 6.433586 8.683374 21 6 0 -0.113955 6.374949 10.060926 22 6 0 0.817858 5.813078 10.915495 23 6 0 2.013646 5.304249 10.400049 24 6 0 2.264819 5.365323 9.026981 25 6 0 1.323980 5.926365 8.180224 26 6 0 0.064270 9.651573 2.725016 27 6 0 1.173751 9.302386 1.959472 28 6 0 1.274972 9.743796 0.651903 29 6 0 0.308095 10.531850 0.054441 30 6 0 -0.803974 10.887751 0.806873 31 6 0 -0.902309 10.445331 2.112529 32 1 0 4.010747 11.832233 6.114343 33 1 0 0.857183 12.599555 3.511670 34 1 0 0.928648 7.988714 5.319973 35 1 0 -2.207879 8.968110 4.136641 36 1 0 -2.742472 7.007107 8.933755 37 1 0 -1.027062 6.786668 10.475320 38 1 0 0.628483 5.773561 11.981766 39 1 0 3.192751 4.971405 8.629073 40 1 0 1.513662 5.968922 7.114992 41 1 0 1.952159 8.688736 2.391541 42 1 0 0.426752 10.856170 -0.972136 43 1 0 -1.595481 11.502515 0.395464 44 1 0 -0.928333 11.083145 4.832839 45 1 0 -0.246576 10.104541 6.141773 46 1 0 -0.475978 6.499783 3.616241 47 1 0 -2.249471 6.504248 3.627338 48 1 0 -1.371544 7.421346 2.396169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651217 4.233781 4.797092 0.000000 5 N 5.475590 3.882955 5.598868 2.841880 0.000000 6 N 5.959706 5.185608 6.211729 3.088259 1.352301 7 N 7.659720 5.342808 5.654913 4.489508 2.188467 8 N 2.551626 5.245106 7.422207 2.772578 4.368199 9 N 9.343159 12.665865 13.182578 9.018991 10.136135 10 C 7.239512 5.854322 6.192818 4.061811 2.083728 11 C 6.630870 4.036208 5.244399 3.802614 1.344331 12 C 4.115610 2.998295 5.823538 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875229 2.438096 3.848373 15 C 3.699389 3.806729 5.596527 2.956018 5.055243 16 C 1.735502 4.215466 7.167333 2.941678 4.272214 17 C 1.718857 6.326523 9.535128 4.993428 5.945014 18 C 2.540488 6.335486 8.796186 4.092156 5.346423 19 C 8.188875 11.555004 12.284575 7.989959 9.143561 20 C 3.985441 7.619115 9.500126 4.767166 6.045168 21 C 4.700884 8.698773 10.849468 6.083522 7.030364 22 C 6.073393 9.922635 11.649535 6.968633 7.932976 23 C 6.759393 10.192994 11.238577 6.773072 7.976140 24 C 6.291682 9.294141 9.942393 5.621163 7.121993 25 C 4.977407 7.978138 9.001751 4.486723 6.107204 26 C 5.270906 2.370839 3.620097 2.358619 3.018035 27 C 6.426840 3.619339 2.345802 2.651700 3.659315 28 C 7.588979 4.071502 1.345110 4.034664 4.673414 29 C 7.831946 3.614321 2.348999 4.945557 5.146973 30 C 6.918260 2.344078 3.605030 4.794922 4.710635 31 C 5.604866 1.357647 4.059144 3.681562 3.682022 32 H 8.023376 6.928582 6.845285 4.787922 3.125689 33 H 6.819205 3.438994 5.032899 4.289809 2.133996 34 H 4.132129 4.774888 5.743796 0.976401 3.217447 35 H 2.844803 2.275914 6.218306 3.354302 4.120776 36 H 2.454511 7.238912 10.613587 6.056394 6.873022 37 H 4.424730 8.703119 11.371361 6.582742 7.281352 38 H 6.770797 10.780611 12.695091 7.988256 8.778711 39 H 7.115421 9.737786 9.787233 5.808007 7.447732 40 H 4.918455 7.365585 7.997116 3.640548 5.614213 41 H 6.570813 4.507722 2.585551 2.257605 3.774145 42 H 8.863671 4.503623 2.588884 5.988262 6.114448 43 H 7.352683 2.554187 4.505509 5.761390 5.438091 44 H 4.186805 2.294641 6.134990 3.358376 2.074482 45 H 3.531349 3.821039 6.767486 2.727206 2.041909 46 H 4.197096 4.643892 5.470881 2.616257 5.173626 47 H 3.436925 4.391507 6.571442 3.936283 5.960083 48 H 4.593327 3.476453 4.882480 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430654 6.419179 0.000000 9 N 9.138602 11.216935 7.629185 0.000000 10 C 1.317411 1.358429 5.721525 9.899795 0.000000 11 C 2.201082 1.318472 5.658704 11.301826 2.086848 12 C 2.437044 3.602312 3.365565 10.023466 3.474632 13 C 3.303878 4.414908 2.970344 10.007201 4.296104 14 C 4.611630 5.898665 2.477256 10.047357 5.729751 15 C 5.740775 6.933429 3.180365 10.373140 6.783885 16 C 4.716215 6.434474 1.300155 8.886153 5.985911 17 C 6.047279 8.056261 2.302716 7.749961 7.359846 18 C 5.244086 7.367337 1.381575 6.857868 6.545361 19 C 8.211997 10.349519 6.489082 1.157180 9.058975 20 C 5.617411 7.852226 2.467263 5.384278 6.833985 21 C 6.519618 8.768006 3.729680 4.825833 7.691151 22 C 7.235625 9.480687 4.874558 3.504871 8.297443 23 C 7.158470 9.363022 5.087008 2.591484 8.126812 24 C 6.343745 8.507747 4.253807 3.506637 7.315415 25 C 5.520844 7.713408 2.875410 4.828102 6.628018 26 C 4.036667 4.379926 4.430530 11.347583 4.669426 27 C 4.412784 4.486467 5.193966 11.529001 4.795601 28 C 5.497124 5.065813 6.539952 12.845605 5.645977 29 C 6.187039 5.527432 7.208930 13.926417 6.320164 30 C 5.925690 5.437320 6.684401 13.786354 6.224672 31 C 4.917564 4.882568 5.358350 12.561305 5.447632 32 H 2.097936 2.150607 6.340495 9.595635 1.080922 33 H 3.229944 2.145012 6.156714 12.250597 3.146001 34 H 3.225606 5.004196 1.936109 8.158016 4.360055 35 H 5.091034 6.137955 3.317047 10.938852 6.149104 36 H 6.920440 8.950634 3.344905 7.700856 8.217605 37 H 6.888175 9.090851 4.065638 5.629528 8.084648 38 H 8.062817 10.287441 5.831199 3.485585 9.092059 39 H 6.602370 8.652961 4.894028 3.488953 7.453212 40 H 5.116577 7.203837 2.530373 5.641518 6.201766 41 H 4.204330 4.547530 4.946229 10.732391 4.596321 42 H 7.133421 6.252688 8.281699 14.929366 7.145023 43 H 6.718463 6.108111 7.438956 14.691252 6.991608 44 H 3.263188 3.959254 4.078601 10.952980 4.120610 45 H 2.518830 4.181066 2.755403 9.197144 3.744993 46 H 5.634519 6.954918 3.005718 9.655967 6.660069 47 H 6.637030 7.922927 3.472512 10.548026 7.742511 48 H 6.093260 6.951983 4.187390 11.338406 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894679 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976361 2.526768 1.506824 2.481731 17 C 7.235576 4.807739 4.826259 3.916739 4.666114 18 C 6.679391 4.390977 4.277583 3.673321 4.351214 19 C 10.347802 8.952905 8.929072 8.921612 9.276512 20 C 7.381888 5.363303 5.288542 4.937793 5.488803 21 C 8.360678 6.397249 6.525878 6.143973 6.774994 22 C 9.231957 7.472132 7.590703 7.341198 7.891819 23 C 9.231135 7.661788 7.625729 7.539916 7.941501 24 C 8.353583 6.824185 6.600956 6.600313 6.883960 25 C 7.386241 5.631964 5.349006 5.240462 5.573508 26 C 3.311765 2.515200 1.525465 2.537185 2.999011 27 C 3.726343 3.582283 2.535855 3.621215 3.663819 28 C 4.387822 4.717548 3.805882 4.764233 4.654450 29 C 4.697799 5.074802 4.347837 5.118543 5.095040 30 C 4.370290 4.385462 3.844169 4.417125 4.637818 31 C 3.680528 3.103677 2.557369 3.122409 3.617491 32 H 3.130247 4.461069 5.222079 6.632725 7.633727 33 H 1.080404 2.863028 3.589606 4.877040 5.918824 34 H 4.372581 2.656770 1.930886 2.491873 3.088194 35 H 4.918783 2.740786 2.164121 1.091901 2.153851 36 H 8.159104 5.768791 5.885695 4.952571 5.662803 37 H 8.603258 6.548599 6.813770 6.306281 7.047980 38 H 10.065362 8.330685 8.550119 8.270620 8.869501 39 H 8.601460 7.280879 6.943112 7.076741 7.226816 40 H 6.842845 5.148974 4.636378 4.618222 4.802251 41 H 4.011824 3.827207 2.732014 3.865217 3.817213 42 H 5.528078 6.121646 5.430623 6.168662 6.058340 43 H 5.016739 5.061873 4.689567 5.088414 5.348851 44 H 2.727289 1.089853 2.184439 2.817570 4.228838 45 H 3.299553 1.089373 2.176968 2.735072 4.180675 46 H 6.067394 4.219745 2.781301 2.168487 1.091173 47 H 6.848250 4.712323 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452172 2.418935 23 C 6.320395 5.197119 4.266403 1.434304 2.792796 24 C 5.541454 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764734 10.297663 6.772062 27 C 4.878536 7.245946 6.567119 10.543399 7.385561 28 C 6.128155 8.532916 7.915703 11.880036 8.763034 29 C 6.575907 8.988721 8.556737 12.921608 9.554516 30 C 5.869214 8.216301 7.963635 12.731307 9.095976 31 C 4.530115 6.858607 6.612027 11.486143 7.766585 32 H 6.769379 7.957463 7.055190 8.848866 7.132014 33 H 5.741949 7.651906 7.229648 11.266943 8.081201 34 H 2.453669 4.203957 3.189461 7.101983 3.792249 35 H 2.120113 4.265581 4.331560 9.799713 5.703170 36 H 3.490039 1.079229 2.204633 6.597067 2.932288 37 H 4.821017 2.742549 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401659 39 H 6.183451 5.870700 4.631868 2.673201 3.401298 40 H 3.782029 4.021509 2.685943 4.591381 2.147494 41 H 4.901566 7.150109 6.297523 9.789707 6.929747 42 H 7.639269 10.054107 9.632431 13.940114 10.624540 43 H 6.509127 8.770632 8.658553 13.618176 9.865806 44 H 3.392240 5.164236 5.014760 9.866621 6.127705 45 H 2.565415 3.951428 3.545405 8.112946 4.480143 46 H 2.769609 4.794697 4.199918 8.596326 5.102755 47 H 2.685561 4.465651 4.390921 9.442419 5.585124 48 H 3.436812 5.699339 5.407597 10.257414 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076667 9.033572 7.932788 6.724830 27 C 8.709858 9.618331 9.377306 8.163369 7.079396 28 C 10.089993 11.000038 10.736926 9.502250 8.441019 29 C 10.843785 11.852812 11.716156 10.536994 9.395257 30 C 10.318866 11.426587 11.451791 10.367492 9.138373 31 C 8.964737 10.094996 10.179219 9.145864 7.886339 32 H 7.897507 8.335216 8.060413 7.304290 6.809248 33 H 9.087441 10.043628 10.099934 9.205119 8.157498 34 H 5.115456 6.004627 5.847286 4.733862 3.548325 35 H 6.797511 8.066113 8.394965 7.543245 6.170641 36 H 2.929034 4.246051 5.260266 5.270400 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272962 9.067185 8.694524 7.427779 6.444700 42 H 11.920661 12.919037 12.754163 11.554663 10.434256 43 H 11.041196 12.201023 12.309997 11.272539 10.010954 44 H 7.082599 8.235381 8.546620 7.776924 6.547540 45 H 5.411765 6.506773 6.803258 6.090297 4.907044 46 H 6.456051 7.444775 7.324451 6.170500 4.939493 47 H 6.779985 7.937471 8.092205 7.129664 5.816552 48 H 7.837408 8.941975 8.944479 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640700 5.631308 6.456337 7.219628 7.227920 33 H 3.152480 3.657985 4.063026 4.065628 3.606333 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987519 5.043784 4.091861 36 H 7.308860 8.321402 9.603041 10.028558 9.212133 37 H 8.334620 9.148338 10.513966 11.153642 10.504643 38 H 10.052101 10.639375 12.022750 12.845428 12.372757 39 H 8.157772 8.204715 9.491514 10.619044 10.590740 40 H 5.910545 6.148733 7.488536 8.492648 8.328187 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734515 3.980715 4.912091 4.966464 4.032623 45 H 3.460640 4.489145 5.708233 6.127468 5.420818 46 H 3.319628 3.649805 4.730407 5.436796 5.220575 47 H 4.009144 4.725442 5.636451 5.960563 5.409213 48 H 2.672754 3.194925 3.929413 4.240296 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486611 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990290 4.953274 0.000000 35 H 2.825548 7.126417 4.792973 3.492463 0.000000 36 H 7.857270 8.765666 8.580909 5.244054 5.209954 37 H 9.128945 8.357952 9.264581 5.643343 6.806752 38 H 11.025905 9.087016 10.880672 7.026841 8.932865 39 H 9.444507 7.352818 9.477941 5.018014 8.082228 40 H 7.134409 6.450980 7.574972 2.764760 5.631659 41 H 3.363252 5.289481 4.212858 3.180145 4.519884 42 H 3.383837 8.000994 4.830028 6.932881 6.050261 43 H 2.132238 8.015241 4.114583 6.555060 4.560114 44 H 2.794202 5.157315 2.689434 3.641590 2.568132 45 H 4.096453 4.594614 3.789568 2.556018 3.026341 46 H 4.243849 7.403123 6.244636 2.663192 3.059891 47 H 4.431887 8.588536 6.842327 3.894752 2.516294 48 H 3.073291 7.889854 5.746774 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709071 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822761 10.110528 7.366439 5.468150 42 H 11.089903 12.235958 13.916795 11.595880 9.511478 43 H 9.717340 11.142971 13.115232 11.548804 9.243348 44 H 6.059926 7.092746 9.040050 8.291447 6.109569 45 H 4.859913 5.513353 7.323157 6.660684 4.598797 46 H 5.802613 6.887158 8.469311 6.397186 4.059771 47 H 5.352941 6.961961 8.866396 7.548824 5.158631 48 H 6.692612 8.111359 9.929701 8.104572 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965359 4.506801 0.000000 45 H 4.572000 7.185125 6.065801 1.770810 0.000000 46 H 3.491026 6.391107 6.054256 4.763606 4.407404 47 H 4.894168 6.874341 5.987937 4.915784 4.826601 48 H 3.557148 5.135891 4.550705 4.420697 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4805135257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000026 0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2861 33. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000035 0.000000002 -0.000000113 2 9 0.000000210 0.000000607 0.000000329 3 9 0.000000128 0.000000684 0.000000201 4 8 -0.000000019 0.000000099 0.000000025 5 7 -0.000000055 0.000000017 0.000000606 6 7 0.000000363 -0.000000392 0.000000260 7 7 0.000000250 -0.000000046 0.000000943 8 7 0.000000034 0.000000014 -0.000000352 9 7 -0.000000454 -0.000001358 -0.000000535 10 6 0.000000391 -0.000000057 0.000000468 11 6 0.000000515 0.000000058 0.000000319 12 6 0.000000134 0.000000281 0.000000317 13 6 0.000000091 0.000000049 0.000000165 14 6 -0.000000001 0.000000324 -0.000000074 15 6 -0.000000126 0.000000411 -0.000000286 16 6 -0.000000258 0.000000200 -0.000000256 17 6 -0.000000157 -0.000000107 -0.000000246 18 6 -0.000000422 -0.000000356 -0.000000000 19 6 -0.000000501 -0.000001032 -0.000000659 20 6 -0.000000211 -0.000000415 -0.000000361 21 6 -0.000000272 -0.000000735 -0.000000211 22 6 -0.000000360 -0.000000864 -0.000000389 23 6 -0.000000318 -0.000000937 -0.000000403 24 6 -0.000000288 -0.000000711 -0.000000441 25 6 -0.000000118 -0.000000481 -0.000000405 26 6 0.000000158 0.000000484 0.000000118 27 6 0.000000119 0.000000489 0.000000125 28 6 0.000000256 0.000000701 0.000000090 29 6 0.000000230 0.000000790 0.000000367 30 6 0.000000290 0.000000826 0.000000343 31 6 0.000000228 0.000000625 0.000000175 32 1 0.000000217 -0.000000435 0.000000575 33 1 0.000000352 0.000000262 0.000000676 34 1 -0.000000014 -0.000000001 -0.000000083 35 1 0.000000109 0.000000373 0.000000057 36 1 -0.000000175 -0.000000306 -0.000000344 37 1 -0.000000233 -0.000000706 -0.000000308 38 1 -0.000000367 -0.000001059 -0.000000452 39 1 -0.000000351 -0.000000723 -0.000000510 40 1 -0.000000238 -0.000000371 -0.000000391 41 1 0.000000080 0.000000332 0.000000085 42 1 0.000000325 0.000000980 0.000000361 43 1 0.000000339 0.000000937 0.000000442 44 1 0.000000212 0.000000141 0.000000442 45 1 0.000000092 -0.000000074 0.000000234 46 1 -0.000000098 0.000000341 -0.000000329 47 1 -0.000000092 0.000000525 -0.000000363 48 1 -0.000000028 0.000000616 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001358 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000067 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= 1.82D-11 DEPred=-1.89D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.63220053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11610 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 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3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.776646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927259 6.670276 2 9 0 -1.999780 10.813992 2.821648 3 9 0 2.357982 9.390865 -0.063538 4 8 0 1.085912 8.421955 4.459200 5 7 0 1.126922 11.192012 5.092787 6 7 0 2.131406 10.913702 5.954341 7 7 0 2.718909 12.602306 4.576997 8 7 0 -0.490006 7.382039 6.489537 9 7 0 3.765244 4.253756 11.995097 10 6 0 3.058269 11.782573 5.605686 11 6 0 1.499061 12.197942 4.282327 12 6 0 -0.103089 10.428072 5.111496 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349054 8.335758 4.370750 15 6 0 -1.361819 7.112869 3.442863 16 6 0 -1.474882 7.878246 5.800914 17 6 0 -2.192348 7.232030 8.032919 18 6 0 -0.872892 7.015629 7.765426 19 6 0 2.983649 4.723226 11.282515 20 6 0 0.122260 6.433586 8.683382 21 6 0 -0.113972 6.374918 10.060929 22 6 0 0.817835 5.813039 10.915499 23 6 0 2.013635 5.304234 10.400058 24 6 0 2.264826 5.365338 9.026994 25 6 0 1.323991 5.926387 8.180237 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173751 9.302382 1.959470 28 6 0 1.274968 9.743786 0.651898 29 6 0 0.308090 10.531840 0.054439 30 6 0 -0.803975 10.887747 0.806874 31 6 0 -0.902305 10.445331 2.112533 32 1 0 4.010770 11.832257 6.114277 33 1 0 0.857143 12.599586 3.511681 34 1 0 0.928658 7.988718 5.319975 35 1 0 -2.207872 8.968115 4.136645 36 1 0 -2.742474 7.007108 8.933756 37 1 0 -1.027090 6.786616 10.475320 38 1 0 0.628446 5.773498 11.981766 39 1 0 3.192766 4.971438 8.629090 40 1 0 1.513686 5.968966 7.115008 41 1 0 1.952160 8.688730 2.391537 42 1 0 0.426743 10.856156 -0.972140 43 1 0 -1.595482 11.502512 0.395467 44 1 0 -0.928329 11.083141 4.832853 45 1 0 -0.246548 10.104541 6.141778 46 1 0 -0.475973 6.499785 3.616249 47 1 0 -2.249466 6.504252 3.627347 48 1 0 -1.371539 7.421346 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233782 4.797093 0.000000 5 N 5.475601 3.882942 5.598868 2.841889 0.000000 6 N 5.959734 5.185596 6.211701 3.088253 1.352301 7 N 7.659730 5.342784 5.654926 4.489531 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368210 9 N 9.343159 12.665874 13.182600 9.019005 10.136174 10 C 7.239537 5.854303 6.192799 4.061819 2.083729 11 C 6.630872 4.036185 5.244422 3.802638 1.344332 12 C 4.115615 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699386 3.806732 5.596519 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326522 9.535129 4.993434 5.945031 18 C 2.540488 6.335485 8.796190 4.092162 5.346441 19 C 8.188875 11.555011 12.284593 7.989971 9.143597 20 C 3.985441 7.619116 9.500134 4.767174 6.045191 21 C 4.700883 8.698784 10.849485 6.083540 7.030409 22 C 6.073393 9.922646 11.649555 6.968652 7.933023 23 C 6.759393 10.192999 11.238593 6.773083 7.976172 24 C 6.291684 9.294138 9.942400 5.621165 7.122004 25 C 4.977409 7.978133 9.001753 4.486720 6.107208 26 C 5.270905 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651701 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918256 2.344078 3.605030 4.794923 4.710625 31 C 5.604864 1.357647 4.059144 3.681562 3.682012 32 H 8.023407 6.928562 6.845253 4.787926 3.125689 33 H 6.819195 3.438967 5.032951 4.289840 2.133997 34 H 4.132135 4.774888 5.743796 0.976401 3.217455 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238910 10.613587 6.056400 6.873041 37 H 4.424729 8.703136 11.371383 6.582767 7.281411 38 H 6.770795 10.780627 12.695117 7.988280 8.778771 39 H 7.115423 9.737779 9.787235 5.808002 7.447730 40 H 4.918459 7.365572 7.997108 3.640530 5.614194 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352678 2.554187 4.505509 5.761391 5.438080 44 H 4.186794 2.294645 6.135004 3.358376 2.074482 45 H 3.531365 3.821047 6.767485 2.727199 2.041911 46 H 4.197094 4.643895 5.470875 2.616254 5.173629 47 H 3.436920 4.391509 6.571433 3.936281 5.960085 48 H 4.593323 3.476458 4.882471 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419200 0.000000 9 N 9.138656 11.217010 7.629188 0.000000 10 C 1.317411 1.358429 5.721551 9.899873 0.000000 11 C 2.201082 1.318472 5.658717 11.301880 2.086848 12 C 2.437045 3.602312 3.365563 10.023479 3.474633 13 C 3.303871 4.414914 2.970346 10.007213 4.296103 14 C 4.611633 5.898669 2.477257 10.047360 5.729755 15 C 5.740772 6.933435 3.180366 10.373139 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047317 8.056284 2.302716 7.749960 7.359883 18 C 5.244121 7.367365 1.381575 6.857869 6.545399 19 C 8.212049 10.349588 6.489084 1.157180 9.059048 20 C 5.617452 7.852267 2.467263 5.384278 6.834034 21 C 6.519689 8.768073 3.729684 4.825832 7.691232 22 C 7.235697 9.480761 4.874562 3.504870 8.297529 23 C 7.158519 9.363083 5.087010 2.591483 8.126878 24 C 6.343764 8.507783 4.253807 3.506637 7.315450 25 C 5.520854 7.713431 2.875408 4.828102 6.628042 26 C 4.036648 4.379924 4.430532 11.347597 4.669412 27 C 4.412760 4.486475 5.193969 11.529018 4.795586 28 C 5.497098 5.065817 6.539954 12.845624 5.645956 29 C 6.187014 5.527423 7.208931 13.926434 6.320139 30 C 5.925668 5.437301 6.684401 13.786367 6.224647 31 C 4.917546 4.882552 5.358350 12.561317 5.447612 32 H 2.097935 2.150607 6.340524 9.595729 1.080922 33 H 3.229944 2.145012 6.156722 12.250644 3.146001 34 H 3.225609 5.004220 1.936114 8.158027 4.360070 35 H 5.091037 6.137949 3.317046 10.938855 6.149105 36 H 6.920484 8.950659 3.344906 7.700854 8.217648 37 H 6.888264 9.090928 4.065644 5.629527 8.084744 38 H 8.062905 10.287530 5.831203 3.485584 9.092163 39 H 6.602368 8.652985 4.894027 3.488954 7.453229 40 H 5.116555 7.203837 2.530369 5.641518 6.201759 41 H 4.204307 4.547550 4.946232 10.732410 4.596312 42 H 7.133395 6.252678 8.281699 14.929384 7.144996 43 H 6.718442 6.108085 7.438955 14.691264 6.991581 44 H 3.263191 3.959251 4.078588 10.952984 4.120611 45 H 2.518837 4.181066 2.755399 9.197147 3.744997 46 H 5.634515 6.954931 3.005720 9.655965 6.660073 47 H 6.637031 7.922932 3.472512 10.548019 7.742515 48 H 6.093251 6.951984 4.187391 11.338406 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481731 17 C 7.235587 4.807744 4.826262 3.916739 4.666111 18 C 6.679409 4.390980 4.277586 3.673322 4.351213 19 C 10.347851 8.952916 8.929081 8.921615 9.276510 20 C 7.381915 5.363308 5.288547 4.937795 5.488802 21 C 8.360726 6.397270 6.525894 6.143978 6.774990 22 C 9.232011 7.472154 7.590719 7.341203 7.891814 23 C 9.231177 7.661797 7.625737 7.539919 7.941499 24 C 8.353606 6.824179 6.600955 6.600313 6.883962 25 C 7.386254 5.631952 5.349001 5.240460 5.573511 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717552 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095034 30 C 4.370281 4.385466 3.844169 4.417123 4.637816 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372601 2.656767 1.930886 2.491874 3.088194 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159116 5.768797 5.885698 4.952570 5.662799 37 H 8.603317 6.548633 6.813792 6.306289 7.047974 38 H 10.065427 8.330715 8.550140 8.270626 8.869495 39 H 8.601473 7.280864 6.943105 7.076739 7.226819 40 H 6.842838 5.148946 4.636362 4.618218 4.802259 41 H 4.011851 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058334 43 H 5.016722 5.061876 4.689567 5.088411 5.348849 44 H 2.727285 1.089852 2.184439 2.817563 4.228835 45 H 3.299552 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452833 2.418638 25 C 4.159883 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297675 6.772068 27 C 4.878536 7.245948 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880052 8.763041 29 C 6.575904 8.988719 8.556738 12.921622 9.554521 30 C 5.869212 8.216299 7.963635 12.731319 9.095979 31 C 4.530113 6.858607 6.612028 11.486153 7.766588 32 H 6.769400 7.957509 7.055236 8.848955 7.132073 33 H 5.741949 7.651904 7.229657 11.266985 8.081219 34 H 2.453673 4.203964 3.189468 7.101994 3.792257 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021514 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789724 6.929756 42 H 7.639266 10.054105 9.632433 13.940129 10.624544 43 H 6.509124 8.770629 8.658553 13.618186 9.865808 44 H 3.392228 5.164225 5.014749 9.866622 6.127697 45 H 2.565420 3.951439 3.545407 8.112947 4.480143 46 H 2.769609 4.794695 4.199917 8.596324 5.102754 47 H 2.685560 4.465645 4.390917 9.442412 5.585119 48 H 3.436812 5.699336 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076683 9.033582 7.932789 6.724827 27 C 8.709875 9.618349 9.377320 8.163373 7.079396 28 C 10.090009 11.000056 10.736939 9.502255 8.441019 29 C 10.843799 11.852828 11.716167 10.536997 9.395256 30 C 10.318879 11.426602 11.451800 10.367493 9.138370 31 C 8.964750 10.095010 10.179227 9.145864 7.886335 32 H 7.897602 8.335320 8.060494 7.304333 6.809278 33 H 9.087475 10.043669 10.099969 9.205139 8.157508 34 H 5.115474 6.004643 5.847296 4.733862 3.548322 35 H 6.797516 8.066118 8.394968 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272980 9.067205 8.694538 7.427784 6.444701 42 H 11.920675 12.919054 12.754174 11.554667 10.434255 43 H 11.041207 12.201035 12.310005 11.272539 10.010950 44 H 7.082607 8.235389 8.546618 7.776909 6.547520 45 H 5.411784 6.506790 6.803259 6.090280 4.907023 46 H 6.456047 7.444770 7.324449 6.170503 4.939498 47 H 6.779973 7.937460 8.092199 7.129666 5.816556 48 H 7.837405 8.941972 8.944478 7.836968 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631285 6.456307 7.219595 7.227889 33 H 3.152500 3.658026 4.063068 4.065655 3.606339 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308862 8.321404 9.603042 10.028556 9.212130 37 H 8.334641 9.148360 10.513988 11.153662 10.504661 38 H 10.052122 10.639399 12.022773 12.845450 12.372776 39 H 8.157768 8.204713 9.491514 10.619042 10.590737 40 H 5.910533 6.148722 7.488527 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966478 4.032636 45 H 3.460641 4.489144 5.708234 6.127471 5.420824 46 H 3.319628 3.649802 4.730403 5.436792 5.220573 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194919 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990303 4.953297 0.000000 35 H 2.825545 7.126419 4.792961 3.492464 0.000000 36 H 7.857270 8.765719 8.580906 5.244061 5.209954 37 H 9.128964 8.358064 9.264622 5.643366 6.806760 38 H 11.025924 9.087140 10.880723 7.026862 8.932872 39 H 9.444502 7.352840 9.477956 5.018008 8.082226 40 H 7.134396 6.450975 7.574967 2.764741 5.631654 41 H 3.363251 5.289463 4.212906 3.180145 4.519881 42 H 3.383837 8.000958 4.830056 6.932881 6.050255 43 H 2.132238 8.015209 4.114575 6.555060 4.560110 44 H 2.794212 5.157317 2.689426 3.641585 2.568126 45 H 4.096458 4.594619 3.789564 2.556008 3.026352 46 H 4.243849 7.403125 6.244654 2.663192 3.059891 47 H 4.431886 8.588540 6.842331 3.894753 2.516294 48 H 3.073291 7.889845 5.746785 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822784 10.110553 7.366439 5.468140 42 H 11.089900 12.235977 13.916817 11.595879 9.511469 43 H 9.717336 11.142988 13.115250 11.548800 9.243337 44 H 6.059915 7.092765 9.040067 8.291426 6.109537 45 H 4.859925 5.513389 7.323183 6.660657 4.598758 46 H 5.802610 6.887152 8.469304 6.397192 4.059781 47 H 5.352933 6.961944 8.866380 7.548830 5.158645 48 H 6.692608 8.111356 9.929697 8.104575 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491022 6.391102 6.054256 4.763602 4.407402 47 H 4.894163 6.874333 5.987933 4.915778 4.826605 48 H 3.557142 5.135883 4.550703 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793665184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000029 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2077 979. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000164 0.000000142 -0.000000205 2 9 0.000000257 0.000000595 0.000000285 3 9 0.000000237 0.000000700 0.000000140 4 8 0.000000030 0.000000117 -0.000000063 5 7 0.000000544 -0.000000263 0.000000288 6 7 -0.000000170 0.000000176 0.000000583 7 7 0.000000709 -0.000000161 0.000000356 8 7 -0.000000249 -0.000000178 -0.000000064 9 7 -0.000000583 -0.000001173 -0.000000738 10 6 0.000000128 -0.000000400 0.000000607 11 6 -0.000000027 0.000000135 0.000000998 12 6 0.000000275 -0.000000056 0.000000250 13 6 0.000000020 0.000000416 0.000000012 14 6 0.000000039 0.000000298 -0.000000026 15 6 -0.000000041 0.000000471 -0.000000223 16 6 0.000000125 -0.000000020 -0.000000005 17 6 -0.000000106 -0.000000287 -0.000000277 18 6 0.000000053 -0.000000166 -0.000000440 19 6 -0.000000023 -0.000001390 -0.000000133 20 6 -0.000000233 -0.000000548 -0.000000324 21 6 -0.000000240 -0.000000585 -0.000000514 22 6 -0.000000445 -0.000000791 -0.000000367 23 6 -0.000000503 -0.000000809 -0.000000611 24 6 -0.000000364 -0.000000725 -0.000000670 25 6 -0.000000474 -0.000000517 -0.000000361 26 6 0.000000168 0.000000390 0.000000225 27 6 0.000000100 0.000000477 0.000000180 28 6 0.000000108 0.000000642 0.000000319 29 6 0.000000326 0.000000881 0.000000254 30 6 0.000000256 0.000000805 0.000000343 31 6 0.000000239 0.000000583 0.000000391 32 1 0.000000283 -0.000000361 0.000000589 33 1 0.000000360 0.000000274 0.000000540 34 1 -0.000000079 -0.000000058 -0.000000040 35 1 0.000000026 0.000000441 -0.000000008 36 1 -0.000000216 -0.000000269 -0.000000252 37 1 -0.000000218 -0.000000598 -0.000000269 38 1 -0.000000298 -0.000000977 -0.000000359 39 1 -0.000000332 -0.000000779 -0.000000485 40 1 -0.000000248 -0.000000384 -0.000000345 41 1 0.000000070 0.000000358 0.000000027 42 1 0.000000299 0.000001004 0.000000362 43 1 0.000000332 0.000000950 0.000000400 44 1 0.000000248 0.000000246 0.000000318 45 1 0.000000143 -0.000000036 0.000000195 46 1 -0.000000162 0.000000365 -0.000000330 47 1 -0.000000164 0.000000458 -0.000000362 48 1 -0.000000039 0.000000611 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001390 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000117 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= -1.14D-11 DEPred=-1.78D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.91591890D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Quartic linear search produced a step of -0.31600. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.442321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927266 6.670279 2 9 0 -1.999778 10.813989 2.821647 3 9 0 2.357994 9.390871 -0.063527 4 8 0 1.085908 8.421949 4.459203 5 7 0 1.126918 11.192011 5.092786 6 7 0 2.131402 10.913704 5.954340 7 7 0 2.718900 12.602307 4.576992 8 7 0 -0.490011 7.382032 6.489534 9 7 0 3.765254 4.253764 11.995089 10 6 0 3.058263 11.782576 5.605681 11 6 0 1.499052 12.197942 4.282327 12 6 0 -0.103091 10.428067 5.111498 13 6 0 -0.055684 9.191848 4.174610 14 6 0 -1.349058 8.335755 4.370749 15 6 0 -1.361822 7.112866 3.442863 16 6 0 -1.474886 7.878244 5.800913 17 6 0 -2.192349 7.232037 8.032922 18 6 0 -0.872895 7.015628 7.765425 19 6 0 2.983655 4.723230 11.282509 20 6 0 0.122258 6.433584 8.683379 21 6 0 -0.113968 6.374926 10.060928 22 6 0 0.817842 5.813049 10.915497 23 6 0 2.013638 5.304235 10.400052 24 6 0 2.264820 5.365329 9.026987 25 6 0 1.323983 5.926377 8.180231 26 6 0 0.064277 9.651571 2.725021 27 6 0 1.173756 9.302381 1.959476 28 6 0 1.274977 9.743789 0.651906 29 6 0 0.308102 10.531845 0.054445 30 6 0 -0.803966 10.887750 0.806878 31 6 0 -0.902301 10.445330 2.112535 32 1 0 4.010765 11.832262 6.114271 33 1 0 0.857132 12.599584 3.511681 34 1 0 0.928651 7.988709 5.319977 35 1 0 -2.207874 8.968112 4.136643 36 1 0 -2.742474 7.007121 8.933761 37 1 0 -1.027081 6.786631 10.475322 38 1 0 0.628460 5.773517 11.981766 39 1 0 3.192757 4.971422 8.629080 40 1 0 1.513672 5.968948 7.115001 41 1 0 1.952164 8.688729 2.391545 42 1 0 0.426758 10.856164 -0.972133 43 1 0 -1.595472 11.502515 0.395469 44 1 0 -0.928334 11.083134 4.832857 45 1 0 -0.246547 10.104536 6.141781 46 1 0 -0.475976 6.499782 3.616249 47 1 0 -2.249468 6.504248 3.627346 48 1 0 -1.371541 7.421343 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475595 3.882937 5.598859 2.841892 0.000000 6 N 5.959730 5.185591 6.211689 3.088257 1.352301 7 N 7.659723 5.342775 5.654909 4.489536 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368215 9 N 9.343160 12.665866 13.182581 9.018993 10.136166 10 C 7.239532 5.854296 6.192782 4.061823 2.083728 11 C 6.630863 4.036177 5.244414 3.802644 1.344331 12 C 4.115607 2.998295 5.823538 2.421511 1.448062 13 C 4.044330 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875228 2.438096 3.848375 15 C 3.699391 3.806732 5.596526 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941678 4.272222 17 C 1.718857 6.326520 9.535128 4.993428 5.945025 18 C 2.540488 6.335484 8.796187 4.092157 5.346440 19 C 8.188876 11.555005 12.284578 7.989960 9.143591 20 C 3.985441 7.619114 9.500128 4.767167 6.045191 21 C 4.700884 8.698779 10.849475 6.083530 7.030401 22 C 6.073393 9.922640 11.649542 6.968640 7.933014 23 C 6.759394 10.192994 11.238579 6.773073 7.976168 24 C 6.291683 9.294135 9.942389 5.621157 7.122007 25 C 4.977408 7.978130 9.001747 4.486715 6.107213 26 C 5.270904 2.370839 3.620097 2.358619 3.018024 27 C 6.426839 3.619339 2.345802 2.651700 3.659307 28 C 7.588977 4.071502 1.345110 4.034664 4.673402 29 C 7.831943 3.614321 2.348999 4.945557 5.146956 30 C 6.918257 2.344078 3.605030 4.794922 4.710616 31 C 5.604863 1.357647 4.059144 3.681562 3.682005 32 H 8.023404 6.928555 6.845234 4.787930 3.125689 33 H 6.819184 3.438957 5.032945 4.289845 2.133997 34 H 4.132130 4.774888 5.743796 0.976401 3.217462 35 H 2.844803 2.275913 6.218304 3.354302 4.120774 36 H 2.454510 7.238908 10.613587 6.056395 6.873033 37 H 4.424730 8.703131 11.371373 6.582756 7.281399 38 H 6.770797 10.780620 12.695102 7.988266 8.778757 39 H 7.115422 9.737776 9.787225 5.807996 7.447737 40 H 4.918457 7.365571 7.997105 3.640530 5.614206 41 H 6.570813 4.507722 2.585551 2.257605 3.774143 42 H 8.863669 4.503623 2.588884 5.988262 6.114430 43 H 7.352679 2.554187 4.505509 5.761390 5.438070 44 H 4.186781 2.294645 6.135004 3.358376 2.074482 45 H 3.531360 3.821051 6.767480 2.727197 2.041910 46 H 4.197099 4.643894 5.470881 2.616253 5.173630 47 H 3.436928 4.391511 6.571441 3.936280 5.960085 48 H 4.593328 3.476458 4.882479 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430683 6.419206 0.000000 9 N 9.138649 11.217004 7.629185 0.000000 10 C 1.317411 1.358429 5.721559 9.899867 0.000000 11 C 2.201082 1.318472 5.658722 11.301873 2.086848 12 C 2.437044 3.602312 3.365564 10.023469 3.474633 13 C 3.303872 4.414914 2.970344 10.007203 4.296103 14 C 4.611635 5.898669 2.477256 10.047357 5.729756 15 C 5.740775 6.933434 3.180363 10.373135 6.783887 16 C 4.716235 6.434486 1.300155 8.886154 5.985931 17 C 6.047313 8.056279 2.302716 7.749962 7.359880 18 C 5.244123 7.367366 1.381575 6.857869 6.545402 19 C 8.212045 10.349585 6.489083 1.157180 9.059045 20 C 5.617455 7.852269 2.467263 5.384278 6.834037 21 C 6.519683 8.768066 3.729682 4.825833 7.691226 22 C 7.235689 9.480754 4.874560 3.504871 8.297522 23 C 7.158517 9.363081 5.087008 2.591484 8.126877 24 C 6.343771 8.507790 4.253805 3.506637 7.315459 25 C 5.520865 7.713441 2.875407 4.828102 6.628054 26 C 4.036643 4.379916 4.430530 11.347585 4.669404 27 C 4.412752 4.486465 5.193967 11.529003 4.795576 28 C 5.497087 5.065801 6.539953 12.845608 5.645941 29 C 6.187002 5.527404 7.208930 13.926419 6.320122 30 C 5.925658 5.437284 6.684400 13.786356 6.224632 31 C 4.917539 4.882540 5.358349 12.561307 5.447602 32 H 2.097936 2.150607 6.340533 9.595724 1.080922 33 H 3.229944 2.145013 6.156724 12.250636 3.146001 34 H 3.225619 5.004229 1.936110 8.158017 4.360080 35 H 5.091038 6.137947 3.317047 10.938853 6.149104 36 H 6.920477 8.950651 3.344905 7.700858 8.217641 37 H 6.888252 9.090916 4.065643 5.629528 8.084732 38 H 8.062891 10.287516 5.831201 3.485585 9.092149 39 H 6.602380 8.652997 4.894025 3.488954 7.453244 40 H 5.116574 7.203854 2.530368 5.641519 6.201780 41 H 4.204301 4.547544 4.946230 10.732393 4.596305 42 H 7.133382 6.252656 8.281698 14.929369 7.144977 43 H 6.718432 6.108067 7.438955 14.691254 6.991566 44 H 3.263191 3.959252 4.078585 10.952973 4.120611 45 H 2.518834 4.181065 2.755402 9.197135 3.744995 46 H 5.634519 6.954932 3.005716 9.655961 6.660075 47 H 6.637035 7.922931 3.472508 10.548018 7.742517 48 H 6.093252 6.951982 4.187388 11.338401 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976359 2.526767 1.506824 2.481731 17 C 7.235580 4.807736 4.826258 3.916739 4.666114 18 C 6.679408 4.390975 4.277583 3.673321 4.351212 19 C 10.347846 8.952907 8.929073 8.921612 9.276507 20 C 7.381914 5.363303 5.288542 4.937793 5.488800 21 C 8.360717 6.397260 6.525886 6.143976 6.774990 22 C 9.232002 7.472142 7.590710 7.341200 7.891813 23 C 9.231174 7.661789 7.625730 7.539916 7.941496 24 C 8.353610 6.824176 6.600950 6.600310 6.883957 25 C 7.386260 5.631952 5.348998 5.240458 5.573506 26 C 3.311765 2.515200 1.525465 2.537185 2.999013 27 C 3.726356 3.582283 2.535855 3.621215 3.663819 28 C 4.387827 4.717549 3.805882 4.764233 4.654450 29 C 4.697789 5.074803 4.347837 5.118541 5.095040 30 C 4.370268 4.385463 3.844169 4.417124 4.637819 31 C 3.680508 3.103678 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222076 6.632732 7.633729 33 H 1.080404 2.863028 3.589620 4.877039 5.918831 34 H 4.372610 2.656769 1.930886 2.491873 3.088191 35 H 4.918774 2.740789 2.164122 1.091901 2.153851 36 H 8.159106 5.768787 5.885694 4.952571 5.662804 37 H 8.603303 6.548619 6.813783 6.306287 7.047976 38 H 10.065413 8.330701 8.550130 8.270623 8.869495 39 H 8.601482 7.280863 6.943101 7.076736 7.226812 40 H 6.842852 5.148950 4.636362 4.618215 4.802251 41 H 4.011850 3.827207 2.732014 3.865217 3.817213 42 H 5.528067 6.121647 5.430623 6.168660 6.058340 43 H 5.016708 5.061874 4.689567 5.088412 5.348852 44 H 2.727286 1.089853 2.184438 2.817560 4.228832 45 H 3.299550 1.089373 2.176968 2.735082 4.180680 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197120 4.266403 1.434305 2.792797 24 C 5.541453 4.933470 3.763015 2.452834 2.418638 25 C 4.159881 3.753804 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764734 10.297665 6.772063 27 C 4.878536 7.245946 6.567120 10.543401 7.385562 28 C 6.128155 8.532915 7.915704 11.880038 8.763035 29 C 6.575906 8.988719 8.556736 12.921610 9.554516 30 C 5.869212 8.216298 7.963633 12.731309 9.095975 31 C 4.530113 6.858605 6.612026 11.486144 7.766584 32 H 6.769404 7.957508 7.055240 8.848953 7.132078 33 H 5.741946 7.651896 7.229654 11.266979 8.081217 34 H 2.453669 4.203958 3.189462 7.101984 3.792250 35 H 2.120113 4.265582 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597069 2.932289 37 H 4.821021 2.742545 2.723922 4.582050 2.157934 38 H 6.859802 5.067309 4.644829 2.671892 3.401659 39 H 6.183448 5.870703 4.631868 2.673202 3.401298 40 H 3.782026 4.021513 2.685943 4.591382 2.147494 41 H 4.901567 7.150110 6.297525 9.789709 6.929749 42 H 7.639268 10.054105 9.632431 13.940116 10.624540 43 H 6.509125 8.770629 8.658552 13.618177 9.865805 44 H 3.392222 5.164213 5.014741 9.866612 6.127689 45 H 2.565422 3.951432 3.545404 8.112937 4.480138 46 H 2.769609 4.794698 4.199917 8.596320 5.102751 47 H 2.685561 4.465651 4.390918 9.442411 5.585119 48 H 3.436812 5.699340 5.407596 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076673 9.033573 7.932782 6.724823 27 C 8.709866 9.618338 9.377308 8.163364 7.079390 28 C 10.090000 11.000044 10.736928 9.502246 8.441014 29 C 10.843792 11.852818 11.716157 10.536989 9.395251 30 C 10.318873 11.426593 11.451792 10.367486 9.138366 31 C 8.964744 10.095002 10.179219 9.145858 7.886331 32 H 7.897598 8.335314 8.060495 7.304346 6.809293 33 H 9.087467 10.043659 10.099965 9.205142 8.157512 34 H 5.115464 6.004633 5.847287 4.733856 3.548317 35 H 6.797516 8.066117 8.394966 7.543242 6.170638 36 H 2.929030 4.246049 5.260268 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272970 9.067193 8.694526 7.427775 6.444695 42 H 11.920668 12.919044 12.754164 11.554658 10.434250 43 H 11.041201 12.201028 12.309997 11.272533 10.010947 44 H 7.082594 8.235376 8.546609 7.776905 6.547518 45 H 5.411773 6.506777 6.803250 6.090276 4.907022 46 H 6.456046 7.444769 7.324445 6.170497 4.939492 47 H 6.779976 7.937462 8.092198 7.129661 5.816550 48 H 7.837405 8.941971 8.944474 7.836962 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640673 5.631273 6.456290 7.219577 7.227874 33 H 3.152496 3.658024 4.063062 4.065643 3.606325 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308859 8.321402 9.603040 10.028556 9.212129 37 H 8.334633 9.148350 10.513979 11.153654 10.504654 38 H 10.052110 10.639386 12.022760 12.845438 12.372766 39 H 8.157762 8.204705 9.491505 10.619034 10.590731 40 H 5.910531 6.148720 7.488524 8.492636 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489141 5.708230 6.127469 5.420824 46 H 3.319629 3.649806 4.730407 5.436797 5.220576 47 H 4.009146 4.725442 5.636451 5.960563 5.409215 48 H 2.672757 3.194925 3.929413 4.240297 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486578 0.000000 33 H 3.113522 4.160248 0.000000 34 H 4.435657 4.990314 4.953303 0.000000 35 H 2.825546 7.126419 4.792956 3.492463 0.000000 36 H 7.857268 8.765715 8.580895 5.244054 5.209955 37 H 9.128957 8.358053 9.264608 5.643355 6.806760 38 H 11.025915 9.087127 10.880709 7.026850 8.932871 39 H 9.444497 7.352859 9.477962 5.018004 8.082223 40 H 7.134395 6.450999 7.574978 2.764741 5.631652 41 H 3.363251 5.289454 4.212907 3.180145 4.519883 42 H 3.383837 8.000936 4.830043 6.932881 6.050258 43 H 2.132238 8.015193 4.114560 6.555059 4.560111 44 H 2.794213 5.157317 2.689427 3.641585 2.568123 45 H 4.096459 4.594616 3.789564 2.556008 3.026358 46 H 4.243850 7.403128 6.244654 2.663188 3.059891 47 H 4.431889 8.588542 6.842329 3.894749 2.516294 48 H 3.073294 7.889845 5.746783 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822773 10.110539 7.366430 5.468137 42 H 11.089901 12.235970 13.916805 11.595871 9.511466 43 H 9.717336 11.142982 13.115242 11.548794 9.243335 44 H 6.059901 7.092749 9.040051 8.291424 6.109539 45 H 4.859917 5.513375 7.323168 6.660655 4.598763 46 H 5.802615 6.887153 8.469304 6.397183 4.059772 47 H 5.352941 6.961950 8.866385 7.548822 5.158635 48 H 6.692613 8.111357 9.929696 8.104568 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965375 4.506813 0.000000 45 H 4.571992 7.185127 6.065809 1.770810 0.000000 46 H 3.491025 6.391107 6.054258 4.763599 4.407403 47 H 4.894168 6.874341 5.987938 4.915775 4.826609 48 H 3.557148 5.135891 4.550707 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801416531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000009 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2953 904. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000075 -0.000000090 2 9 0.000000215 0.000000588 0.000000327 3 9 0.000000179 0.000000674 0.000000176 4 8 0.000000172 0.000000153 -0.000000043 5 7 -0.000000021 0.000000203 0.000000520 6 7 0.000000457 -0.000000419 0.000000488 7 7 0.000000129 -0.000000071 0.000000877 8 7 0.000000042 0.000000037 -0.000000246 9 7 -0.000000435 -0.000001371 -0.000000528 10 6 0.000000341 -0.000000079 0.000000476 11 6 0.000000554 0.000000005 0.000000248 12 6 0.000000062 0.000000066 0.000000292 13 6 0.000000075 0.000000162 0.000000136 14 6 0.000000060 0.000000358 -0.000000000 15 6 -0.000000124 0.000000437 -0.000000291 16 6 -0.000000227 0.000000088 -0.000000216 17 6 -0.000000183 -0.000000271 -0.000000340 18 6 -0.000000335 -0.000000276 -0.000000031 19 6 -0.000000577 -0.000000964 -0.000000720 20 6 -0.000000257 -0.000000483 -0.000000344 21 6 -0.000000202 -0.000000587 -0.000000245 22 6 -0.000000305 -0.000000948 -0.000000419 23 6 -0.000000333 -0.000000939 -0.000000431 24 6 -0.000000285 -0.000000692 -0.000000370 25 6 -0.000000192 -0.000000614 -0.000000398 26 6 -0.000000002 0.000000400 0.000000080 27 6 0.000000174 0.000000471 0.000000114 28 6 0.000000169 0.000000708 0.000000151 29 6 0.000000255 0.000000814 0.000000349 30 6 0.000000293 0.000000810 0.000000345 31 6 0.000000207 0.000000690 0.000000178 32 1 0.000000235 -0.000000434 0.000000582 33 1 0.000000382 0.000000261 0.000000711 34 1 -0.000000058 -0.000000024 -0.000000069 35 1 0.000000091 0.000000411 0.000000067 36 1 -0.000000184 -0.000000285 -0.000000320 37 1 -0.000000235 -0.000000698 -0.000000300 38 1 -0.000000368 -0.000001058 -0.000000446 39 1 -0.000000359 -0.000000702 -0.000000496 40 1 -0.000000210 -0.000000329 -0.000000377 41 1 0.000000070 0.000000333 0.000000074 42 1 0.000000315 0.000000973 0.000000364 43 1 0.000000343 0.000000927 0.000000439 44 1 0.000000304 0.000000288 0.000000385 45 1 0.000000010 -0.000000178 0.000000236 46 1 -0.000000102 0.000000343 -0.000000314 47 1 -0.000000104 0.000000526 -0.000000366 48 1 -0.000000026 0.000000619 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000420 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 0.000000076 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= 4.55D-13 DEPred=-1.44D-11 R=-3.15D-02 Trust test=-3.15D-02 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.36252155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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0.00000 0.00777 D84 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.169095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670277 2 9 0 -1.999779 10.813991 2.821648 3 9 0 2.357982 9.390862 -0.063538 4 8 0 1.085914 8.421957 4.459201 5 7 0 1.126922 11.192017 5.092784 6 7 0 2.131408 10.913709 5.954336 7 7 0 2.718903 12.602315 4.576990 8 7 0 -0.490004 7.382040 6.489538 9 7 0 3.765238 4.253744 11.995097 10 6 0 3.058268 11.782583 5.605678 11 6 0 1.499056 12.197948 4.282324 12 6 0 -0.103087 10.428073 5.111496 13 6 0 -0.055679 9.191853 4.174609 14 6 0 -1.349052 8.335759 4.370751 15 6 0 -1.361817 7.112870 3.442865 16 6 0 -1.474880 7.878248 5.800915 17 6 0 -2.192347 7.232031 8.032920 18 6 0 -0.872891 7.015630 7.765427 19 6 0 2.983645 4.723216 11.282516 20 6 0 0.122260 6.433585 8.683383 21 6 0 -0.113973 6.374917 10.060931 22 6 0 0.817834 5.813035 10.915500 23 6 0 2.013633 5.304228 10.400059 24 6 0 2.264824 5.365333 9.026995 25 6 0 1.323991 5.926385 8.180238 26 6 0 0.064277 9.651573 2.725018 27 6 0 1.173753 9.302381 1.959470 28 6 0 1.274968 9.743784 0.651898 29 6 0 0.308090 10.531836 0.054438 30 6 0 -0.803975 10.887744 0.806874 31 6 0 -0.902304 10.445330 2.112533 32 1 0 4.010771 11.832269 6.114267 33 1 0 0.857134 12.599591 3.511680 34 1 0 0.928660 7.988720 5.319977 35 1 0 -2.207869 8.968116 4.136646 36 1 0 -2.742474 7.007108 8.933756 37 1 0 -1.027090 6.786616 10.475321 38 1 0 0.628445 5.773494 11.981767 39 1 0 3.192764 4.971431 8.629091 40 1 0 1.513685 5.968964 7.115009 41 1 0 1.952162 8.688731 2.391538 42 1 0 0.426742 10.856152 -0.972142 43 1 0 -1.595483 11.502508 0.395466 44 1 0 -0.928329 11.083141 4.832855 45 1 0 -0.246545 10.104542 6.141778 46 1 0 -0.475970 6.499787 3.616251 47 1 0 -2.249463 6.504252 3.627350 48 1 0 -1.371538 7.421347 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233782 4.797093 0.000000 5 N 5.475602 3.882940 5.598868 2.841891 0.000000 6 N 5.959738 5.185594 6.211699 3.088254 1.352301 7 N 7.659731 5.342779 5.654927 4.489535 2.188467 8 N 2.551626 5.245105 7.422210 2.772583 4.368214 9 N 9.343158 12.665877 13.182604 9.019008 10.136187 10 C 7.239540 5.854300 6.192797 4.061822 2.083729 11 C 6.630872 4.036181 5.244425 3.802641 1.344332 12 C 4.115615 2.998295 5.823542 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699385 3.806731 5.596518 2.956017 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272223 17 C 1.718857 6.326522 9.535129 4.993434 5.945034 18 C 2.540488 6.335486 8.796190 4.092163 5.346445 19 C 8.188875 11.555014 12.284597 7.989974 9.143609 20 C 3.985441 7.619117 9.500135 4.767176 6.045198 21 C 4.700883 8.698785 10.849486 6.083541 7.030416 22 C 6.073392 9.922648 11.649557 6.968654 7.933032 23 C 6.759393 10.193001 11.238595 6.773086 7.976182 24 C 6.291684 9.294140 9.942402 5.621167 7.122014 25 C 4.977409 7.978134 9.001755 4.486722 6.107216 26 C 5.270905 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588975 4.071502 1.345110 4.034665 4.673411 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918255 2.344078 3.605030 4.794923 4.710624 31 C 5.604864 1.357647 4.059144 3.681563 3.682010 32 H 8.023412 6.928559 6.845250 4.787928 3.125689 33 H 6.819193 3.438962 5.032958 4.289844 2.133997 34 H 4.132135 4.774888 5.743797 0.976401 3.217458 35 H 2.844802 2.275912 6.218300 3.354302 4.120773 36 H 2.454510 7.238910 10.613587 6.056401 6.873045 37 H 4.424729 8.703137 11.371384 6.582767 7.281416 38 H 6.770795 10.780629 12.695119 7.988281 8.778779 39 H 7.115423 9.737782 9.787238 5.808005 7.447742 40 H 4.918459 7.365574 7.997110 3.640533 5.614202 41 H 6.570813 4.507722 2.585552 2.257606 3.774148 42 H 8.863665 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554186 4.505509 5.761391 5.438078 44 H 4.186791 2.294645 6.135007 3.358376 2.074482 45 H 3.531366 3.821049 6.767485 2.727197 2.041911 46 H 4.197094 4.643893 5.470873 2.616254 5.173629 47 H 3.436919 4.391509 6.571432 3.936281 5.960085 48 H 4.593323 3.476456 4.882470 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419205 0.000000 9 N 9.138673 11.217031 7.629188 0.000000 10 C 1.317411 1.358429 5.721557 9.899894 0.000000 11 C 2.201082 1.318472 5.658721 11.301896 2.086848 12 C 2.437045 3.602312 3.365564 10.023485 3.474633 13 C 3.303871 4.414915 2.970346 10.007216 4.296104 14 C 4.611634 5.898669 2.477257 10.047361 5.729756 15 C 5.740774 6.933435 3.180366 10.373137 6.783887 16 C 4.716235 6.434487 1.300156 8.886156 5.985932 17 C 6.047324 8.056288 2.302716 7.749960 7.359890 18 C 5.244129 7.367372 1.381575 6.857869 6.545408 19 C 8.212065 10.349607 6.489085 1.157180 9.059068 20 C 5.617463 7.852277 2.467263 5.384278 6.834046 21 C 6.519700 8.768083 3.729684 4.825832 7.691244 22 C 7.235710 9.480775 4.874562 3.504870 8.297545 23 C 7.158534 9.363099 5.087010 2.591483 8.126896 24 C 6.343777 8.507799 4.253807 3.506637 7.315467 25 C 5.520867 7.713444 2.875409 4.828102 6.628056 26 C 4.036646 4.379923 4.430532 11.347601 4.669410 27 C 4.412758 4.486476 5.193969 11.529022 4.795584 28 C 5.497095 5.065817 6.539954 12.845628 5.645954 29 C 6.187011 5.527421 7.208931 13.926438 6.320135 30 C 5.925666 5.437297 6.684401 13.786371 6.224643 31 C 4.917544 4.882548 5.358350 12.561321 5.447608 32 H 2.097935 2.150607 6.340531 9.595755 1.080922 33 H 3.229944 2.145012 6.156725 12.250658 3.146001 34 H 3.225612 5.004224 1.936115 8.158030 4.360074 35 H 5.091037 6.137947 3.317046 10.938856 6.149104 36 H 6.920491 8.950664 3.344906 7.700853 8.217655 37 H 6.888274 9.090936 4.065643 5.629527 8.084754 38 H 8.062918 10.287543 5.831203 3.485584 9.092178 39 H 6.602383 8.653003 4.894027 3.488954 7.453248 40 H 5.116566 7.203849 2.530370 5.641518 6.201773 41 H 4.204305 4.547553 4.946233 10.732414 4.596312 42 H 7.133392 6.252676 8.281699 14.929388 7.144992 43 H 6.718440 6.108081 7.438955 14.691268 6.991577 44 H 3.263192 3.959250 4.078587 10.952989 4.120610 45 H 2.518838 4.181066 2.755399 9.197151 3.744998 46 H 5.634516 6.954933 3.005720 9.655964 6.660075 47 H 6.637033 7.922932 3.472511 10.548015 7.742516 48 H 6.093251 6.951984 4.187391 11.338405 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526769 1.506824 2.481731 17 C 7.235590 4.807745 4.826263 3.916738 4.666110 18 C 6.679413 4.390981 4.277587 3.673322 4.351212 19 C 10.347865 8.952921 8.929084 8.921615 9.276509 20 C 7.381922 5.363310 5.288548 4.937795 5.488801 21 C 8.360733 6.397273 6.525895 6.143978 6.774989 22 C 9.232020 7.472157 7.590721 7.341203 7.891813 23 C 9.231189 7.661801 7.625740 7.539919 7.941498 24 C 8.353618 6.824183 6.600957 6.600313 6.883961 25 C 7.386264 5.631956 5.349003 5.240461 5.573510 26 C 3.311769 2.515201 1.525466 2.537184 2.999010 27 C 3.726363 3.582286 2.535855 3.621212 3.663814 28 C 4.387839 4.717552 3.805883 4.764230 4.654443 29 C 4.697802 5.074807 4.347838 5.118538 5.095032 30 C 4.370279 4.385466 3.844169 4.417122 4.637814 31 C 3.680515 3.103679 2.557369 3.122407 3.617489 32 H 3.130247 4.461069 5.222076 6.632731 7.633728 33 H 1.080404 2.863027 3.589621 4.877040 5.918833 34 H 4.372605 2.656767 1.930886 2.491874 3.088195 35 H 4.918773 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768798 5.885699 4.952570 5.662798 37 H 8.603322 6.548634 6.813793 6.306289 7.047973 38 H 10.065436 8.330719 8.550142 8.270626 8.869494 39 H 8.601487 7.280869 6.943108 7.076740 7.226818 40 H 6.842848 5.148949 4.636364 4.618218 4.802258 41 H 4.011855 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121652 5.430623 6.168657 6.058332 43 H 5.016719 5.061876 4.689567 5.088410 5.348846 44 H 2.727284 1.089852 2.184439 2.817561 4.228833 45 H 3.299552 1.089373 2.176967 2.735078 4.180678 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763016 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764738 10.297678 6.772069 27 C 4.878536 7.245949 6.567124 10.543417 7.385569 28 C 6.128154 8.532916 7.915707 11.880055 8.763042 29 C 6.575904 8.988719 8.556738 12.921625 9.554522 30 C 5.869211 8.216299 7.963635 12.731322 9.095980 31 C 4.530113 6.858607 6.612029 11.486156 7.766589 32 H 6.769404 7.957518 7.055246 8.848979 7.132087 33 H 5.741948 7.651905 7.229659 11.266997 8.081224 34 H 2.453673 4.203965 3.189469 7.101996 3.792258 35 H 2.120112 4.265581 4.331561 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183451 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021514 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789727 6.929757 42 H 7.639266 10.054104 9.632433 13.940132 10.624545 43 H 6.509123 8.770628 8.658553 13.618189 9.865809 44 H 3.392226 5.164223 5.014748 9.866626 6.127697 45 H 2.565420 3.951441 3.545409 8.112951 4.480145 46 H 2.769610 4.794695 4.199917 8.596323 5.102753 47 H 2.685560 4.465643 4.390916 9.442408 5.585117 48 H 3.436812 5.699336 5.407596 10.257413 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036408 9.076685 9.033585 7.932791 6.724829 27 C 8.709876 9.618351 9.377322 8.163375 7.079398 28 C 10.090010 11.000058 10.736942 9.502257 8.441021 29 C 10.843800 11.852830 11.716170 10.536999 9.395257 30 C 10.318880 11.426603 11.451802 10.367495 9.138371 31 C 8.964751 10.095012 10.179230 9.145866 7.886337 32 H 7.897617 8.335338 8.060515 7.304354 6.809295 33 H 9.087481 10.043676 10.099979 9.205150 8.157516 34 H 5.115475 6.004645 5.847298 4.733865 3.548324 35 H 6.797516 8.066118 8.394968 7.543245 6.170640 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272982 9.067207 8.694541 7.427787 6.444703 42 H 11.920676 12.919056 12.754177 11.554669 10.434256 43 H 11.041207 12.201037 12.310007 11.272541 10.010951 44 H 7.082607 8.235391 8.546621 7.776912 6.547522 45 H 5.411787 6.506793 6.803262 6.090283 4.907026 46 H 6.456046 7.444770 7.324448 6.170502 4.939497 47 H 6.779971 7.937457 8.092196 7.129663 5.816553 48 H 7.837405 8.941972 8.944478 7.836967 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631282 6.456303 7.219591 7.227885 33 H 3.152502 3.658031 4.063074 4.065658 3.606339 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308862 8.321405 9.603041 10.028556 9.212130 37 H 8.334642 9.148361 10.513988 11.153662 10.504662 38 H 10.052124 10.639401 12.022776 12.845452 12.372778 39 H 8.157771 8.204717 9.491517 10.619045 10.590740 40 H 5.910535 6.148724 7.488528 8.492640 8.328177 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980727 4.912107 4.966481 4.032638 45 H 3.460641 4.489144 5.708234 6.127472 5.420825 46 H 3.319626 3.649800 4.730400 5.436790 5.220571 47 H 4.009142 4.725437 5.636443 5.960554 5.409208 48 H 2.672753 3.194919 3.929405 4.240287 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990307 4.953300 0.000000 35 H 2.825544 7.126418 4.792957 3.492464 0.000000 36 H 7.857270 8.765729 8.580906 5.244062 5.209954 37 H 9.128965 8.358077 9.264625 5.643366 6.806760 38 H 11.025926 9.087159 10.880730 7.026863 8.932872 39 H 9.444505 7.352862 9.477968 5.018011 8.082226 40 H 7.134398 6.450990 7.574976 2.764745 5.631654 41 H 3.363251 5.289462 4.212912 3.180146 4.519880 42 H 3.383837 8.000953 4.830059 6.932881 6.050254 43 H 2.132238 8.015204 4.114573 6.555060 4.560108 44 H 2.794214 5.157317 2.689425 3.641584 2.568123 45 H 4.096459 4.594620 3.789564 2.556006 3.026353 46 H 4.243847 7.403127 6.244655 2.663193 3.059891 47 H 4.431885 8.588541 6.842330 3.894753 2.516295 48 H 3.073290 7.889845 5.746785 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822785 10.110555 7.366442 5.468142 42 H 11.089900 12.235978 13.916819 11.595882 9.511470 43 H 9.717335 11.142988 13.115252 11.548803 9.243338 44 H 6.059914 7.092764 9.040069 8.291430 6.109539 45 H 4.859928 5.513391 7.323186 6.660660 4.598761 46 H 5.802610 6.887152 8.469304 6.397191 4.059780 47 H 5.352931 6.961942 8.866377 7.548826 5.158642 48 H 6.692607 8.111355 9.929697 8.104575 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471068 5.965377 4.506815 0.000000 45 H 4.571994 7.185130 6.065810 1.770809 0.000000 46 H 3.491020 6.391099 6.054253 4.763600 4.407402 47 H 4.894163 6.874331 5.987931 4.915776 4.826605 48 H 3.557143 5.135881 4.550700 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790325691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3247 2623. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000071 0.000000144 -0.000000189 2 9 0.000000264 0.000000608 0.000000286 3 9 0.000000196 0.000000714 0.000000167 4 8 -0.000000019 0.000000148 -0.000000056 5 7 0.000000568 -0.000000234 0.000000287 6 7 -0.000000064 -0.000000006 0.000000536 7 7 0.000000516 -0.000000118 0.000000400 8 7 -0.000000246 -0.000000199 -0.000000173 9 7 -0.000000484 -0.000001220 -0.000000660 10 6 0.000000128 -0.000000410 0.000000544 11 6 0.000000127 0.000000282 0.000001026 12 6 0.000000183 -0.000000050 0.000000199 13 6 0.000000036 0.000000416 -0.000000011 14 6 -0.000000003 0.000000243 -0.000000005 15 6 -0.000000010 0.000000474 -0.000000208 16 6 0.000000121 0.000000013 -0.000000078 17 6 -0.000000187 -0.000000259 -0.000000235 18 6 0.000000004 -0.000000161 -0.000000406 19 6 -0.000000376 -0.000001195 -0.000000437 20 6 -0.000000217 -0.000000555 -0.000000322 21 6 -0.000000247 -0.000000664 -0.000000396 22 6 -0.000000267 -0.000000884 -0.000000461 23 6 -0.000000370 -0.000000870 -0.000000514 24 6 -0.000000365 -0.000000743 -0.000000399 25 6 -0.000000405 -0.000000506 -0.000000365 26 6 0.000000155 0.000000406 0.000000272 27 6 0.000000121 0.000000475 0.000000168 28 6 0.000000156 0.000000618 0.000000281 29 6 0.000000318 0.000000895 0.000000278 30 6 0.000000275 0.000000804 0.000000344 31 6 0.000000220 0.000000581 0.000000384 32 1 0.000000287 -0.000000376 0.000000574 33 1 0.000000347 0.000000255 0.000000605 34 1 -0.000000049 -0.000000092 -0.000000053 35 1 0.000000012 0.000000428 -0.000000009 36 1 -0.000000196 -0.000000257 -0.000000255 37 1 -0.000000248 -0.000000613 -0.000000285 38 1 -0.000000333 -0.000001002 -0.000000410 39 1 -0.000000356 -0.000000720 -0.000000496 40 1 -0.000000247 -0.000000333 -0.000000390 41 1 0.000000072 0.000000346 0.000000027 42 1 0.000000300 0.000001005 0.000000365 43 1 0.000000342 0.000000953 0.000000400 44 1 0.000000220 0.000000244 0.000000331 45 1 0.000000181 -0.000000013 0.000000220 46 1 -0.000000177 0.000000364 -0.000000331 47 1 -0.000000174 0.000000453 -0.000000363 48 1 -0.000000038 0.000000610 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001220 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000076 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-8.17D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00277 0.00353 0.00389 0.00742 0.00781 Eigenvalues --- 0.00985 0.01158 0.01269 0.01633 0.01654 Eigenvalues --- 0.01833 0.01955 0.02039 0.02124 0.02154 Eigenvalues --- 0.02177 0.02192 0.02211 0.02227 0.02235 Eigenvalues --- 0.02241 0.02254 0.02263 0.02273 0.02274 Eigenvalues --- 0.02293 0.02302 0.02327 0.02399 0.02504 Eigenvalues --- 0.02587 0.02758 0.02971 0.03249 0.04528 Eigenvalues --- 0.04752 0.05069 0.05223 0.05343 0.05510 Eigenvalues --- 0.05619 0.05868 0.06119 0.06730 0.07011 Eigenvalues --- 0.07956 0.08446 0.08774 0.09460 0.12453 Eigenvalues --- 0.14835 0.15587 0.15767 0.15918 0.15980 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16347 0.17509 0.18143 Eigenvalues --- 0.19150 0.19245 0.21169 0.21995 0.22133 Eigenvalues --- 0.22923 0.23112 0.23497 0.23651 0.23750 Eigenvalues --- 0.24161 0.24592 0.24894 0.24979 0.25089 Eigenvalues --- 0.25153 0.25544 0.25970 0.26445 0.27006 Eigenvalues --- 0.28747 0.29514 0.30250 0.30564 0.31839 Eigenvalues --- 0.33229 0.33423 0.34351 0.34563 0.34683 Eigenvalues --- 0.34734 0.34989 0.35041 0.35471 0.35530 Eigenvalues --- 0.35550 0.35572 0.35602 0.35613 0.35763 Eigenvalues --- 0.35996 0.36020 0.36258 0.36432 0.38741 Eigenvalues --- 0.39345 0.40301 0.41133 0.42446 0.42836 Eigenvalues --- 0.43403 0.43644 0.46086 0.46102 0.46340 Eigenvalues --- 0.47217 0.47397 0.47651 0.47941 0.48268 Eigenvalues --- 0.48535 0.49527 0.50539 0.51266 0.52645 Eigenvalues --- 0.52950 0.53830 0.55512 0.57622 0.60567 Eigenvalues --- 0.65379 0.66951 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.09473593D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76531330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00001 0.00001 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D9 3.11611 -0.00000 0.00000 -0.00001 -0.00001 3.11610 D10 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 D11 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-0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000023 0.000004 NO Predicted change in Energy=-1.777244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927260 6.670273 2 9 0 -1.999784 10.813988 2.821647 3 9 0 2.357991 9.390885 -0.063531 4 8 0 1.085907 8.421949 4.459196 5 7 0 1.126916 11.192000 5.092797 6 7 0 2.131391 10.913687 5.954361 7 7 0 2.718914 12.602284 4.577016 8 7 0 -0.490012 7.382026 6.489527 9 7 0 3.765262 4.253790 11.995093 10 6 0 3.058261 11.782551 5.605709 11 6 0 1.499065 12.197929 4.282341 12 6 0 -0.103097 10.428062 5.111496 13 6 0 -0.055687 9.191846 4.174605 14 6 0 -1.349059 8.335749 4.370743 15 6 0 -1.361821 7.112862 3.442855 16 6 0 -1.474887 7.878237 5.800906 17 6 0 -2.192349 7.232032 8.032916 18 6 0 -0.872894 7.015625 7.765419 19 6 0 2.983661 4.723251 11.282512 20 6 0 0.122259 6.433585 8.683375 21 6 0 -0.113958 6.374948 10.060927 22 6 0 0.817853 5.813077 10.915497 23 6 0 2.013642 5.304248 10.400053 24 6 0 2.264817 5.365321 9.026985 25 6 0 1.323979 5.926363 8.180227 26 6 0 0.064272 9.651572 2.725017 27 6 0 1.173752 9.302387 1.959471 28 6 0 1.274973 9.743799 0.651903 29 6 0 0.308097 10.531856 0.054445 30 6 0 -0.803972 10.887757 0.806878 31 6 0 -0.902306 10.445333 2.112533 32 1 0 4.010760 11.832231 6.114306 33 1 0 0.857154 12.599575 3.511690 34 1 0 0.928651 7.988707 5.319969 35 1 0 -2.207877 8.968106 4.136638 36 1 0 -2.742472 7.007117 8.933756 37 1 0 -1.027066 6.786667 10.475320 38 1 0 0.628477 5.773562 11.981768 39 1 0 3.192749 4.971404 8.629078 40 1 0 1.513662 5.968920 7.114995 41 1 0 1.952161 8.688735 2.391538 42 1 0 0.426754 10.856179 -0.972132 43 1 0 -1.595478 11.502522 0.395471 44 1 0 -0.928333 11.083135 4.832850 45 1 0 -0.246563 10.104529 6.141776 46 1 0 -0.475975 6.499778 3.616242 47 1 0 -2.249467 6.504243 3.627336 48 1 0 -1.371538 7.421340 2.396168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651217 4.233781 4.797092 0.000000 5 N 5.475587 3.882947 5.598864 2.841885 0.000000 6 N 5.959713 5.185600 6.211706 3.088254 1.352301 7 N 7.659716 5.342793 5.654911 4.489520 2.188467 8 N 2.551626 5.245104 7.422210 2.772580 4.368204 9 N 9.343159 12.665862 13.182586 9.018993 10.136138 10 C 7.239516 5.854310 6.192796 4.061812 2.083728 11 C 6.630860 4.036194 5.244411 3.802630 1.344331 12 C 4.115603 2.998295 5.823538 2.421511 1.448062 13 C 4.044329 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994129 5.875229 2.438096 3.848374 15 C 3.699392 3.806734 5.596528 2.956016 5.055244 16 C 1.735502 4.215464 7.167334 2.941679 4.272216 17 C 1.718857 6.326517 9.535129 4.993429 5.945012 18 C 2.540488 6.335482 8.796189 4.092158 5.346425 19 C 8.188876 11.555001 12.284582 7.989961 9.143565 20 C 3.985441 7.619111 9.500131 4.767169 6.045171 21 C 4.700883 8.698769 10.849472 6.083525 7.030367 22 C 6.073393 9.922631 11.649540 6.968636 7.932979 23 C 6.759393 10.192991 11.238584 6.773074 7.976143 24 C 6.291683 9.294138 9.942400 5.621165 7.121996 25 C 4.977408 7.978136 9.001757 4.486725 6.107208 26 C 5.270903 2.370839 3.620097 2.358619 3.018031 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588977 4.071501 1.345110 4.034664 4.673409 29 C 7.831943 3.614321 2.348999 4.945557 5.146965 30 C 6.918256 2.344078 3.605030 4.794922 4.710626 31 C 5.604862 1.357647 4.059144 3.681562 3.682014 32 H 8.023385 6.928569 6.845252 4.787920 3.125689 33 H 6.819189 3.438978 5.032932 4.289831 2.133996 34 H 4.132131 4.774888 5.743796 0.976401 3.217453 35 H 2.844802 2.275914 6.218304 3.354302 4.120776 36 H 2.454511 7.238904 10.613588 6.056395 6.873018 37 H 4.424730 8.703114 11.371364 6.582746 7.281356 38 H 6.770796 10.780606 12.695096 7.988259 8.778715 39 H 7.115422 9.737785 9.787241 5.808009 7.447735 40 H 4.918457 7.365584 7.997123 3.640549 5.614216 41 H 6.570813 4.507722 2.585551 2.257605 3.774145 42 H 8.863669 4.503623 2.588884 5.988262 6.114440 43 H 7.352678 2.554187 4.505509 5.761390 5.438081 44 H 4.186788 2.294643 6.134996 3.358376 2.074482 45 H 3.531347 3.821044 6.767483 2.727202 2.041910 46 H 4.197100 4.643897 5.470886 2.616255 5.173627 47 H 3.436932 4.391511 6.571443 3.936281 5.960084 48 H 4.593330 3.476461 4.882480 3.361003 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430664 6.419190 0.000000 9 N 9.138611 11.216954 7.629185 0.000000 10 C 1.317411 1.358429 5.721538 9.899814 0.000000 11 C 2.201082 1.318472 5.658711 11.301837 2.086848 12 C 2.437045 3.602312 3.365562 10.023460 3.474633 13 C 3.303873 4.414910 2.970345 10.007201 4.296101 14 C 4.611631 5.898667 2.477256 10.047357 5.729752 15 C 5.740772 6.933431 3.180364 10.373141 6.783882 16 C 4.716222 6.434478 1.300155 8.886154 5.985918 17 C 6.047289 8.056262 2.302716 7.749961 7.359855 18 C 5.244097 7.367345 1.381575 6.857869 6.545374 19 C 8.212007 10.349538 6.489082 1.157180 9.058994 20 C 5.617423 7.852239 2.467263 5.384278 6.834002 21 C 6.519634 8.768019 3.729680 4.825833 7.691171 22 C 7.235639 9.480702 4.874559 3.504871 8.297463 23 C 7.158481 9.363039 5.087008 2.591484 8.126830 24 C 6.343752 8.507765 4.253807 3.506637 7.315430 25 C 5.520851 7.713423 2.875410 4.828102 6.628033 26 C 4.036654 4.379922 4.430531 11.347585 4.669414 27 C 4.412766 4.486467 5.193968 11.529005 4.795586 28 C 5.497103 5.065807 6.539954 12.845610 5.645956 29 C 6.187019 5.527419 7.208931 13.926420 6.320141 30 C 5.925674 5.437303 6.684401 13.786354 6.224651 31 C 4.917551 4.882555 5.358349 12.561305 5.447616 32 H 2.097936 2.150607 6.340509 9.595660 1.080922 33 H 3.229944 2.145012 6.156719 12.250606 3.146001 34 H 3.225608 5.004210 1.936112 8.158017 4.360062 35 H 5.091036 6.137952 3.317047 10.938852 6.149105 36 H 6.920450 8.950632 3.344905 7.700857 8.217614 37 H 6.888193 9.090861 4.065639 5.629528 8.084668 38 H 8.062833 10.287455 5.831199 3.485585 9.092081 39 H 6.602373 8.652980 4.894028 3.488953 7.453226 40 H 5.116579 7.203852 2.530373 5.641518 6.201777 41 H 4.204313 4.547537 4.946232 10.732397 4.596309 42 H 7.133400 6.252673 8.281700 14.929371 7.144998 43 H 6.718447 6.108090 7.438956 14.691252 6.991587 44 H 3.263190 3.959252 4.078592 10.952968 4.120611 45 H 2.518834 4.181066 2.755399 9.197130 3.744996 46 H 5.634514 6.954925 3.005716 9.655967 6.660067 47 H 6.637029 7.922929 3.472510 10.548027 7.742511 48 H 6.093253 6.951983 4.187389 11.338406 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976358 2.526767 1.506824 2.481731 17 C 7.235570 4.807731 4.826257 3.916739 4.666116 18 C 6.679394 4.390971 4.277582 3.673321 4.351214 19 C 10.347813 8.952898 8.929071 8.921612 9.276512 20 C 7.381894 5.363297 5.288542 4.937793 5.488804 21 C 8.360681 6.397243 6.525878 6.143973 6.774995 22 C 9.231963 7.472126 7.590703 7.341198 7.891819 23 C 9.231144 7.661781 7.625728 7.539916 7.941501 24 C 8.353595 6.824179 6.600956 6.600313 6.883960 25 C 7.386251 5.631958 5.349005 5.240462 5.573508 26 C 3.311770 2.515200 1.525465 2.537185 2.999014 27 C 3.726354 3.582283 2.535855 3.621215 3.663820 28 C 4.387829 4.717548 3.805882 4.764233 4.654452 29 C 4.697799 5.074802 4.347837 5.118543 5.095043 30 C 4.370283 4.385463 3.844169 4.417125 4.637823 31 C 3.680522 3.103677 2.557369 3.122409 3.617495 32 H 3.130246 4.461069 5.222075 6.632726 7.633722 33 H 1.080404 2.863028 3.589617 4.877043 5.918835 34 H 4.372596 2.656769 1.930886 2.491873 3.088191 35 H 4.918781 2.740789 2.164122 1.091901 2.153851 36 H 8.159095 5.768782 5.885692 4.952571 5.662807 37 H 8.603259 6.548594 6.813770 6.306282 7.047980 38 H 10.065366 8.330679 8.550119 8.270620 8.869501 39 H 8.601474 7.280873 6.943111 7.076741 7.226816 40 H 6.842857 5.148968 4.636378 4.618222 4.802252 41 H 4.011842 3.827207 2.732014 3.865217 3.817213 42 H 5.528077 6.121646 5.430623 6.168662 6.058344 43 H 5.016726 5.061873 4.689567 5.088414 5.348856 44 H 2.727286 1.089853 2.184439 2.817566 4.228837 45 H 3.299551 1.089373 2.176967 2.735076 4.180676 46 H 6.067404 4.219744 2.781302 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606432 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792796 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764733 10.297664 6.772063 27 C 4.878537 7.245946 6.567121 10.543403 7.385564 28 C 6.128156 8.532916 7.915705 11.880040 8.763037 29 C 6.575907 8.988719 8.556737 12.921611 9.554517 30 C 5.869213 8.216297 7.963633 12.731308 9.095975 31 C 4.530113 6.858604 6.612025 11.486142 7.766583 32 H 6.769388 7.957478 7.055207 8.848891 7.132036 33 H 5.741948 7.651893 7.229646 11.266951 8.081202 34 H 2.453671 4.203960 3.189464 7.101985 3.792252 35 H 2.120113 4.265580 4.331560 9.799713 5.703170 36 H 3.490039 1.079229 2.204633 6.597068 2.932288 37 H 4.821017 2.742548 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901567 7.150111 6.297526 9.789712 6.929752 42 H 7.639269 10.054105 9.632432 13.940118 10.624541 43 H 6.509126 8.770627 8.658551 13.618175 9.865805 44 H 3.392230 5.164218 5.014746 9.866609 6.127692 45 H 2.565415 3.951422 3.545397 8.112932 4.480133 46 H 2.769609 4.794700 4.199918 8.596326 5.102755 47 H 2.685562 4.465655 4.390922 9.442420 5.585125 48 H 3.436812 5.699341 5.407597 10.257414 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076667 9.033573 7.932789 6.724831 27 C 8.709861 9.618334 9.377310 8.163373 7.079400 28 C 10.089996 11.000041 10.736930 9.502255 8.441023 29 C 10.843786 11.852813 11.716159 10.536997 9.395260 30 C 10.318865 11.426586 11.451791 10.367493 9.138374 31 C 8.964735 10.094994 10.179218 9.145864 7.886338 32 H 7.897534 8.335245 8.060438 7.304309 6.809265 33 H 9.087438 10.043628 10.099941 9.205130 8.157507 34 H 5.115460 6.004630 5.847288 4.733863 3.548326 35 H 6.797511 8.066113 8.394965 7.543245 6.170641 36 H 2.929033 4.246050 5.260267 5.270401 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272967 9.067190 8.694529 7.427785 6.444705 42 H 11.920662 12.919039 12.754166 11.554667 10.434260 43 H 11.041193 12.201020 12.309996 11.272539 10.010954 44 H 7.082585 8.235367 8.546607 7.776913 6.547529 45 H 5.411756 6.506762 6.803245 6.090284 4.907031 46 H 6.456051 7.444775 7.324451 6.170500 4.939493 47 H 6.779986 7.937472 8.092205 7.129665 5.816552 48 H 7.837408 8.941975 8.944478 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640684 5.631286 6.456308 7.219599 7.227895 33 H 3.152496 3.658014 4.063054 4.065645 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308858 8.321402 9.603041 10.028556 9.212128 37 H 8.334620 9.148340 10.513968 11.153642 10.504641 38 H 10.052101 10.639378 12.022753 12.845429 12.372755 39 H 8.157774 8.204719 9.491520 10.619048 10.590743 40 H 5.910547 6.148737 7.488541 8.492652 8.328189 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980720 4.912097 4.966470 4.032628 45 H 3.460640 4.489143 5.708232 6.127468 5.420820 46 H 3.319632 3.649809 4.730412 5.436802 5.220581 47 H 4.009146 4.725443 5.636453 5.960566 5.409217 48 H 2.672757 3.194925 3.929415 4.240301 3.855388 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990295 4.953291 0.000000 35 H 2.825547 7.126418 4.792968 3.492463 0.000000 36 H 7.857266 8.765681 8.580891 5.244056 5.209953 37 H 9.128943 8.357981 9.264573 5.643347 6.806752 38 H 11.025903 9.087047 10.880670 7.026844 8.932865 39 H 9.444508 7.352834 9.477957 5.018014 8.082228 40 H 7.134409 6.450992 7.574985 2.764759 5.631659 41 H 3.363251 5.289461 4.212891 3.180145 4.519882 42 H 3.383837 8.000961 4.830044 6.932881 6.050259 43 H 2.132238 8.015216 4.114577 6.555060 4.560113 44 H 2.794207 5.157317 2.689427 3.641588 2.568130 45 H 4.096455 4.594617 3.789564 2.556013 3.026350 46 H 4.243854 7.403119 6.244652 2.663187 3.059891 47 H 4.431891 8.588534 6.842334 3.894749 2.516294 48 H 3.073297 7.889844 5.746788 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316815 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822765 10.110533 7.366445 5.468155 42 H 11.089901 12.235958 13.916796 11.595885 9.511482 43 H 9.717334 11.142967 13.115229 11.548806 9.243349 44 H 6.059905 7.092732 9.040036 8.291437 6.109560 45 H 4.859905 5.513347 7.323147 6.660670 4.598784 46 H 5.802617 6.887158 8.469311 6.397186 4.059771 47 H 5.352947 6.961962 8.866397 7.548824 5.158632 48 H 6.692615 8.111360 9.929701 8.104571 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965365 4.506806 0.000000 45 H 4.571996 7.185125 6.065804 1.770810 0.000000 46 H 3.491027 6.391113 6.054263 4.763604 4.407401 47 H 4.894167 6.874344 5.987941 4.915781 4.826603 48 H 3.557145 5.135895 4.550712 4.420700 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4805555993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000030 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2243 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 568. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000000040 -0.000000130 2 9 0.000000176 0.000000613 0.000000347 3 9 0.000000077 0.000000679 0.000000227 4 8 -0.000000034 0.000000050 -0.000000005 5 7 -0.000000231 0.000000257 0.000000729 6 7 0.000000597 -0.000000685 0.000000220 7 7 -0.000000043 -0.000000026 0.000001170 8 7 0.000000147 0.000000059 -0.000000220 9 7 -0.000000509 -0.000001382 -0.000000567 10 6 0.000000390 0.000000109 0.000000412 11 6 0.000000874 -0.000000017 -0.000000072 12 6 -0.000000013 0.000000288 0.000000409 13 6 0.000000197 -0.000000028 0.000000147 14 6 0.000000013 0.000000298 -0.000000099 15 6 -0.000000091 0.000000432 -0.000000306 16 6 -0.000000319 0.000000255 -0.000000247 17 6 -0.000000133 -0.000000130 -0.000000245 18 6 -0.000000432 -0.000000371 0.000000005 19 6 -0.000000364 -0.000001077 -0.000000548 20 6 -0.000000179 -0.000000412 -0.000000389 21 6 -0.000000282 -0.000000736 -0.000000260 22 6 -0.000000447 -0.000000885 -0.000000384 23 6 -0.000000347 -0.000000931 -0.000000476 24 6 -0.000000256 -0.000000659 -0.000000481 25 6 -0.000000187 -0.000000414 -0.000000368 26 6 0.000000165 0.000000518 0.000000133 27 6 0.000000143 0.000000486 0.000000121 28 6 0.000000293 0.000000705 0.000000030 29 6 0.000000208 0.000000774 0.000000401 30 6 0.000000283 0.000000817 0.000000343 31 6 0.000000227 0.000000670 0.000000108 32 1 0.000000185 -0.000000442 0.000000598 33 1 0.000000347 0.000000210 0.000000701 34 1 -0.000000025 0.000000030 -0.000000066 35 1 0.000000108 0.000000404 0.000000047 36 1 -0.000000183 -0.000000336 -0.000000353 37 1 -0.000000253 -0.000000745 -0.000000318 38 1 -0.000000380 -0.000001124 -0.000000443 39 1 -0.000000333 -0.000000697 -0.000000494 40 1 -0.000000218 -0.000000331 -0.000000393 41 1 0.000000082 0.000000331 0.000000093 42 1 0.000000313 0.000000959 0.000000357 43 1 0.000000344 0.000000922 0.000000436 44 1 0.000000218 0.000000177 0.000000417 45 1 0.000000074 -0.000000090 0.000000295 46 1 -0.000000098 0.000000349 -0.000000323 47 1 -0.000000109 0.000000534 -0.000000350 48 1 -0.000000027 0.000000634 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001382 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000721 RMS 0.000000145 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 101 151 DE= -2.18D-11 DEPred=-1.78D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00277 0.00366 0.00437 0.00746 0.00790 Eigenvalues --- 0.00985 0.01178 0.01289 0.01654 0.01687 Eigenvalues --- 0.01833 0.01954 0.02045 0.02125 0.02154 Eigenvalues --- 0.02177 0.02192 0.02214 0.02228 0.02236 Eigenvalues --- 0.02241 0.02256 0.02263 0.02273 0.02275 Eigenvalues --- 0.02291 0.02302 0.02325 0.02396 0.02504 Eigenvalues --- 0.02649 0.02760 0.03097 0.03248 0.04488 Eigenvalues --- 0.04750 0.05098 0.05226 0.05333 0.05511 Eigenvalues --- 0.05619 0.05873 0.06119 0.06735 0.07009 Eigenvalues --- 0.07877 0.08435 0.08777 0.09468 0.12517 Eigenvalues --- 0.14834 0.15570 0.15764 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16050 0.16355 0.17443 0.18155 Eigenvalues --- 0.19177 0.19197 0.21361 0.21998 0.22106 Eigenvalues --- 0.22910 0.23121 0.23507 0.23652 0.23804 Eigenvalues --- 0.24166 0.24602 0.24899 0.24978 0.25090 Eigenvalues --- 0.25225 0.25504 0.25945 0.26449 0.26880 Eigenvalues --- 0.28705 0.29555 0.30227 0.30503 0.31866 Eigenvalues --- 0.33206 0.33419 0.34314 0.34560 0.34681 Eigenvalues --- 0.34735 0.34980 0.35034 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35611 0.35758 Eigenvalues --- 0.35993 0.36017 0.36249 0.36398 0.38704 Eigenvalues --- 0.39364 0.40231 0.41168 0.42448 0.42828 Eigenvalues --- 0.43401 0.43637 0.46064 0.46111 0.46320 Eigenvalues --- 0.47193 0.47385 0.47621 0.47946 0.48271 Eigenvalues --- 0.48530 0.49425 0.50584 0.51267 0.52518 Eigenvalues --- 0.52918 0.53830 0.55540 0.57636 0.60612 Eigenvalues --- 0.65403 0.66921 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.07517453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77300775D-03 Quartic linear search produced a step of -0.25481. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.583430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927261 6.670273 2 9 0 -1.999794 10.813984 2.821639 3 9 0 2.357977 9.390880 -0.063543 4 8 0 1.085913 8.421969 4.459195 5 7 0 1.126916 11.192008 5.092802 6 7 0 2.131378 10.913696 5.954381 7 7 0 2.718930 12.602278 4.577030 8 7 0 -0.490002 7.382038 6.489532 9 7 0 3.765248 4.253761 11.995095 10 6 0 3.058258 11.782553 5.605736 11 6 0 1.499084 12.197925 4.282339 12 6 0 -0.103102 10.428078 5.111488 13 6 0 -0.055686 9.191857 4.174603 14 6 0 -1.349052 8.335755 4.370745 15 6 0 -1.361807 7.112864 3.442861 16 6 0 -1.474879 7.878245 5.800909 17 6 0 -2.192344 7.232032 8.032916 18 6 0 -0.872887 7.015631 7.765422 19 6 0 2.983653 4.723230 11.282513 20 6 0 0.122264 6.433588 8.683378 21 6 0 -0.113955 6.374949 10.060929 22 6 0 0.817852 5.813071 10.915499 23 6 0 2.013639 5.304238 10.400055 24 6 0 2.264817 5.365315 9.026988 25 6 0 1.323983 5.926363 8.180230 26 6 0 0.064268 9.651577 2.725011 27 6 0 1.173746 9.302392 1.959464 28 6 0 1.274961 9.743795 0.651892 29 6 0 0.308079 10.531843 0.054432 30 6 0 -0.803988 10.887745 0.806866 31 6 0 -0.902316 10.445330 2.112525 32 1 0 4.010749 11.832232 6.114347 33 1 0 0.857186 12.599568 3.511675 34 1 0 0.928660 7.988728 5.319970 35 1 0 -2.207874 8.968105 4.136638 36 1 0 -2.742469 7.007111 8.933753 37 1 0 -1.027062 6.786670 10.475321 38 1 0 0.628474 5.773552 11.981769 39 1 0 3.192748 4.971394 8.629081 40 1 0 1.513668 5.968921 7.114998 41 1 0 1.952158 8.688745 2.391532 42 1 0 0.426731 10.856159 -0.972148 43 1 0 -1.595499 11.502504 0.395458 44 1 0 -0.928330 11.083155 4.832829 45 1 0 -0.246584 10.104550 6.141768 46 1 0 -0.475963 6.499781 3.616258 47 1 0 -2.249455 6.504246 3.627338 48 1 0 -1.371517 7.421338 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475585 3.882963 5.598880 2.841875 0.000000 6 N 5.959698 5.185615 6.211741 3.088249 1.352301 7 N 7.659715 5.342822 5.654934 4.489500 2.188467 8 N 2.551626 5.245108 7.422211 2.772586 4.368198 9 N 9.343158 12.665881 13.182608 9.019012 10.136159 10 C 7.239505 5.854333 6.192835 4.061800 2.083728 11 C 6.630867 4.036222 5.244415 3.802608 1.344331 12 C 4.115608 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498448 14 C 2.846418 2.994130 5.875225 2.438096 3.848372 15 C 3.699390 3.806735 5.596519 2.956015 5.055242 16 C 1.735502 4.215466 7.167332 2.941682 4.272211 17 C 1.718857 6.326521 9.535129 4.993435 5.945012 18 C 2.540487 6.335487 8.796191 4.092166 5.346423 19 C 8.188874 11.555017 12.284600 7.989978 9.143582 20 C 3.985441 7.619120 9.500137 4.767179 6.045174 21 C 4.700883 8.698778 10.849480 6.083535 7.030370 22 C 6.073392 9.922643 11.649552 6.968649 7.932988 23 C 6.759392 10.193005 11.238598 6.773090 7.976156 24 C 6.291683 9.294152 9.942414 5.621181 7.122008 25 C 4.977408 7.978147 9.001767 4.486739 6.107214 26 C 5.270902 2.370839 3.620097 2.358620 3.018043 27 C 6.426837 3.619339 2.345802 2.651700 3.659324 28 C 7.588974 4.071502 1.345110 4.034664 4.673426 29 C 7.831939 3.614321 2.348999 4.945557 5.146988 30 C 6.918254 2.344078 3.605030 4.794923 4.710649 31 C 5.604861 1.357647 4.059144 3.681563 3.682033 32 H 8.023367 6.928592 6.845303 4.787910 3.125689 33 H 6.819205 3.439011 5.032915 4.289806 2.133996 34 H 4.132134 4.774890 5.743795 0.976401 3.217439 35 H 2.844801 2.275915 6.218300 3.354302 4.120779 36 H 2.454510 7.238908 10.613587 6.056402 6.873021 37 H 4.424730 8.703121 11.371370 6.582753 7.281356 38 H 6.770795 10.780619 12.695109 7.988272 8.778724 39 H 7.115421 9.737800 9.787258 5.808027 7.447750 40 H 4.918457 7.365595 7.997131 3.640564 5.614222 41 H 6.570812 4.507722 2.585552 2.257605 3.774150 42 H 8.863664 4.503623 2.588884 5.988263 6.114464 43 H 7.352675 2.554186 4.505509 5.761391 5.438106 44 H 4.186810 2.294640 6.134987 3.358375 2.074481 45 H 3.531340 3.821034 6.767492 2.727211 2.041911 46 H 4.197091 4.643902 5.470887 2.616259 5.173626 47 H 3.436931 4.391505 6.571429 3.936284 5.960082 48 H 4.593331 3.476463 4.882460 3.360994 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430646 6.419175 0.000000 9 N 9.138626 11.216961 7.629187 0.000000 10 C 1.317411 1.358429 5.721519 9.899821 0.000000 11 C 2.201082 1.318472 5.658704 11.301851 2.086848 12 C 2.437046 3.602312 3.365569 10.023491 3.474633 13 C 3.303875 4.414908 2.970349 10.007219 4.296102 14 C 4.611624 5.898665 2.477256 10.047361 5.729747 15 C 5.740767 6.933428 3.180362 10.373132 6.783878 16 C 4.716207 6.434470 1.300156 8.886155 5.985904 17 C 6.047274 8.056258 2.302716 7.749959 7.359841 18 C 5.244082 7.367335 1.381575 6.857869 6.545357 19 C 8.212017 10.349540 6.489084 1.157180 9.058996 20 C 5.617413 7.852229 2.467263 5.384278 6.833986 21 C 6.519622 8.768010 3.729681 4.825832 7.691155 22 C 7.235636 9.480698 4.874559 3.504871 8.297453 23 C 7.158485 9.363036 5.087010 2.591484 8.126826 24 C 6.343757 8.507760 4.253809 3.506637 7.315426 25 C 5.520850 7.713415 2.875412 4.828102 6.628023 26 C 4.036672 4.379936 4.430535 11.347604 4.669433 27 C 4.412791 4.486479 5.193971 11.529026 4.795611 28 C 5.497136 5.065834 6.539956 12.845631 5.645994 29 C 6.187054 5.527459 7.208933 13.926441 6.320185 30 C 5.925703 5.437344 6.684404 13.786375 6.224691 31 C 4.917573 4.882585 5.358353 12.561324 5.447645 32 H 2.097935 2.150607 6.340485 9.595660 1.080922 33 H 3.229944 2.145013 6.156717 12.250622 3.146001 34 H 3.225592 5.004185 1.936118 8.158033 4.360041 35 H 5.091034 6.137960 3.317047 10.938856 6.149107 36 H 6.920437 8.950632 3.344906 7.700852 8.217602 37 H 6.888177 9.090852 4.065638 5.629527 8.084649 38 H 8.062829 10.287452 5.831200 3.485584 9.092071 39 H 6.602385 8.652978 4.894030 3.488954 7.453227 40 H 5.116580 7.203844 2.530376 5.641518 6.201770 41 H 4.204333 4.547536 4.946234 10.732418 4.596325 42 H 7.133438 6.252718 8.281701 14.929392 7.145047 43 H 6.718477 6.108138 7.438958 14.691272 6.991629 44 H 3.263190 3.959251 4.078610 10.953007 4.120610 45 H 2.518836 4.181067 2.755406 9.197172 3.744998 46 H 5.634509 6.954919 3.005708 9.655951 6.660062 47 H 6.637023 7.922926 3.472513 10.548019 7.742506 48 H 6.093248 6.951980 4.187385 11.338395 6.996026 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799589 2.545371 1.563387 0.000000 15 C 5.894681 3.919095 2.561955 1.535120 0.000000 16 C 5.459867 2.976362 2.526769 1.506824 2.481730 17 C 7.235576 4.807742 4.826262 3.916738 4.666111 18 C 6.679393 4.390983 4.277588 3.673321 4.351210 19 C 10.347823 8.952927 8.929087 8.921615 9.276504 20 C 7.381894 5.363314 5.288551 4.937794 5.488798 21 C 8.360684 6.397260 6.525887 6.143974 6.774989 22 C 9.231969 7.472148 7.590715 7.341200 7.891812 23 C 9.231151 7.661806 7.625743 7.539919 7.941493 24 C 8.353598 6.824204 6.600970 6.600316 6.883953 25 C 7.386251 5.631979 5.349018 5.240464 5.573501 26 C 3.311775 2.515201 1.525466 2.537184 2.999010 27 C 3.726353 3.582285 2.535855 3.621212 3.663814 28 C 4.387839 4.717552 3.805883 4.764230 4.654444 29 C 4.697821 5.074806 4.347838 5.118540 5.095036 30 C 4.370312 4.385465 3.844170 4.417124 4.637818 31 C 3.680544 3.103679 2.557370 3.122409 3.617493 32 H 3.130247 4.461069 5.222076 6.632720 7.633717 33 H 1.080404 2.863026 3.589610 4.877047 5.918833 34 H 4.372573 2.656770 1.930886 2.491873 3.088190 35 H 4.918791 2.740789 2.164121 1.091901 2.153851 36 H 8.159104 5.768794 5.885697 4.952570 5.662800 37 H 8.603262 6.548608 6.813777 6.306282 7.047975 38 H 10.065374 8.330701 8.550131 8.270622 8.869494 39 H 8.601478 7.280899 6.943127 7.076744 7.226808 40 H 6.842855 5.148988 4.636390 4.618224 4.802245 41 H 4.011829 3.827210 2.732014 3.865214 3.817206 42 H 5.528102 6.121650 5.430623 6.168659 6.058336 43 H 5.016762 5.061875 4.689568 5.088413 5.348852 44 H 2.727286 1.089852 2.184439 2.817576 4.228844 45 H 3.299553 1.089373 2.176968 2.735067 4.180670 46 H 6.067398 4.219747 2.781305 2.168487 1.091173 47 H 6.848252 4.712324 3.512175 2.172051 1.091955 48 H 5.883345 4.245268 2.833542 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771967 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541456 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486928 3.718359 1.398057 26 C 3.869733 6.254626 5.764739 10.297682 6.772071 27 C 4.878536 7.245948 6.567125 10.543421 7.385571 28 C 6.128154 8.532916 7.915708 11.880059 8.763044 29 C 6.575905 8.988719 8.556740 12.921629 9.554524 30 C 5.869212 8.216299 7.963637 12.731326 9.095982 31 C 4.530114 6.858606 6.612030 11.486160 7.766592 32 H 6.769370 7.957456 7.055183 8.848886 7.132012 33 H 5.741952 7.651908 7.229652 11.266964 8.081208 34 H 2.453673 4.203966 3.189472 7.102000 3.792262 35 H 2.120112 4.265580 4.331561 9.799717 5.703172 36 H 3.490038 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742549 2.723922 4.582049 2.157934 38 H 6.859800 5.067309 4.644829 2.671892 3.401659 39 H 6.183453 5.870700 4.631869 2.673202 3.401298 40 H 3.782031 4.021510 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297530 9.789731 6.929759 42 H 7.639267 10.054105 9.632434 13.940136 10.624548 43 H 6.509125 8.770628 8.658554 13.618192 9.865811 44 H 3.392248 5.164246 5.014771 9.866645 6.127720 45 H 2.565410 3.951428 3.545410 8.112971 4.480155 46 H 2.769603 4.794687 4.199906 8.596310 5.102741 47 H 2.685564 4.465652 4.390922 9.442413 5.585122 48 H 3.436812 5.699338 5.407593 10.257404 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076680 9.033588 7.932804 6.724843 27 C 8.709869 9.618346 9.377325 8.163388 7.079411 28 C 10.090004 11.000053 10.736945 9.502270 8.441034 29 C 10.843794 11.852825 11.716173 10.537011 9.395270 30 C 10.318873 11.426598 11.451806 10.367507 9.138384 31 C 8.964744 10.095007 10.179233 9.145878 7.886350 32 H 7.897508 8.335224 8.060425 7.304299 6.809250 33 H 9.087448 10.043640 10.099951 9.205135 8.157510 34 H 5.115469 6.004641 5.847302 4.733878 3.548340 35 H 6.797513 8.066116 8.394968 7.543248 6.170644 36 H 2.929033 4.246049 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272975 9.067203 8.694545 7.427800 6.444717 42 H 11.920670 12.919051 12.754180 11.554681 10.434269 43 H 11.041201 12.201032 12.310010 11.272553 10.010964 44 H 7.082615 8.235400 8.546641 7.776944 6.547558 45 H 5.411777 6.506791 6.803280 6.090319 4.907062 46 H 6.456037 7.444760 7.324435 6.170485 4.939479 47 H 6.779983 7.937468 8.092200 7.129659 5.816548 48 H 7.837402 8.941967 8.944469 7.836955 6.554081 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640706 5.631317 6.456354 7.219650 7.227939 33 H 3.152492 3.657997 4.063044 4.065653 3.606359 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760879 4.035739 4.987513 5.043779 4.091857 36 H 7.308861 8.321404 9.603041 10.028556 9.212129 37 H 8.334626 9.148346 10.513974 11.153648 10.504647 38 H 10.052113 10.639391 12.022765 12.845442 12.372768 39 H 8.157791 8.204737 9.491536 10.619064 10.590758 40 H 5.910559 6.148748 7.488551 8.492662 8.328198 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734512 3.980712 4.912087 4.966460 4.032620 45 H 3.460641 4.489150 5.708238 6.127470 5.420818 46 H 3.319637 3.649813 4.730415 5.436805 5.220585 47 H 4.009139 4.725434 5.636440 5.960551 5.409205 48 H 2.672747 3.194908 3.929398 4.240287 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486624 0.000000 33 H 3.113553 4.160248 0.000000 34 H 4.435659 4.990273 4.953269 0.000000 35 H 2.825545 7.126418 4.792984 3.492463 0.000000 36 H 7.857268 8.765660 8.580910 5.244063 5.209953 37 H 9.128949 8.357950 9.264585 5.643354 6.806753 38 H 11.025915 9.087026 10.880685 7.026855 8.932868 39 H 9.444524 7.352831 9.477960 5.018030 8.082232 40 H 7.134420 6.450979 7.574984 2.764775 5.631661 41 H 3.363252 5.289485 4.212863 3.180144 4.519879 42 H 3.383837 8.001019 4.830055 6.932881 6.050255 43 H 2.132238 8.015262 4.114611 6.555060 4.560110 44 H 2.794199 5.157316 2.689428 3.641592 2.568142 45 H 4.096451 4.594619 3.789566 2.556023 3.026336 46 H 4.243860 7.403112 6.244648 2.663187 3.059892 47 H 4.431882 8.588527 6.842334 3.894754 2.516290 48 H 3.073293 7.889840 5.746783 3.763154 2.474105 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282019 4.950821 4.296450 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822771 10.110546 7.366463 5.468167 42 H 11.089900 12.235964 13.916809 11.595901 9.511491 43 H 9.717334 11.142973 13.115241 11.548821 9.243359 44 H 6.059936 7.092761 9.040071 8.291468 6.109586 45 H 4.859913 5.513362 7.323175 6.660708 4.598814 46 H 5.802602 6.887145 8.469296 6.397172 4.059757 47 H 5.352941 6.961960 8.866393 7.548818 5.158628 48 H 6.692611 8.111355 9.929693 8.104559 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471056 5.965356 4.506798 0.000000 45 H 4.572006 7.185128 6.065800 1.770810 0.000000 46 H 3.491030 6.391115 6.054267 4.763612 4.407400 47 H 4.894160 6.874328 5.987928 4.915789 4.826597 48 H 3.557128 5.135881 4.550708 4.420702 4.742845 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793807216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000018 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3309 1951. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000131 -0.000000030 -0.000000295 2 9 0.000000272 0.000000604 0.000000325 3 9 0.000000103 0.000000728 0.000000211 4 8 -0.000000306 -0.000000027 0.000000214 5 7 0.000000418 -0.000000110 0.000000478 6 7 -0.000000068 -0.000000204 0.000000054 7 7 0.000000445 0.000000096 0.000000626 8 7 -0.000000237 -0.000000277 -0.000000224 9 7 -0.000000433 -0.000001217 -0.000000608 10 6 0.000000275 -0.000000412 0.000000643 11 6 0.000000112 0.000000102 0.000000814 12 6 0.000000273 0.000000240 0.000000241 13 6 0.000000153 0.000000193 0.000000019 14 6 -0.000000054 0.000000130 -0.000000188 15 6 -0.000000052 0.000000450 -0.000000232 16 6 0.000000018 0.000000284 -0.000000044 17 6 -0.000000132 -0.000000029 -0.000000074 18 6 -0.000000034 -0.000000252 -0.000000510 19 6 -0.000000530 -0.000001167 -0.000000573 20 6 -0.000000169 -0.000000451 -0.000000277 21 6 -0.000000330 -0.000000838 -0.000000407 22 6 -0.000000179 -0.000000926 -0.000000456 23 6 -0.000000307 -0.000000881 -0.000000463 24 6 -0.000000365 -0.000000727 -0.000000315 25 6 -0.000000296 -0.000000379 -0.000000371 26 6 0.000000371 0.000000596 0.000000283 27 6 0.000000039 0.000000431 0.000000126 28 6 0.000000332 0.000000596 0.000000192 29 6 0.000000256 0.000000867 0.000000290 30 6 0.000000280 0.000000830 0.000000360 31 6 0.000000226 0.000000513 0.000000373 32 1 0.000000311 -0.000000393 0.000000558 33 1 0.000000331 0.000000276 0.000000639 34 1 0.000000029 0.000000030 -0.000000149 35 1 0.000000065 0.000000479 0.000000010 36 1 -0.000000172 -0.000000299 -0.000000253 37 1 -0.000000271 -0.000000634 -0.000000319 38 1 -0.000000325 -0.000001019 -0.000000423 39 1 -0.000000362 -0.000000711 -0.000000483 40 1 -0.000000291 -0.000000348 -0.000000396 41 1 0.000000068 0.000000349 0.000000038 42 1 0.000000330 0.000001021 0.000000362 43 1 0.000000351 0.000000979 0.000000425 44 1 0.000000090 0.000000049 0.000000445 45 1 0.000000279 0.000000041 0.000000244 46 1 -0.000000170 0.000000392 -0.000000404 47 1 -0.000000149 0.000000450 -0.000000318 48 1 -0.000000065 0.000000604 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001217 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 0.000000489 RMS 0.000000096 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= 1.86D-11 DEPred=-3.58D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00277 0.00366 0.00437 0.00746 0.00790 Eigenvalues --- 0.00985 0.01178 0.01289 0.01654 0.01687 Eigenvalues --- 0.01833 0.01954 0.02045 0.02125 0.02154 Eigenvalues --- 0.02177 0.02192 0.02214 0.02228 0.02236 Eigenvalues --- 0.02241 0.02256 0.02263 0.02273 0.02275 Eigenvalues --- 0.02291 0.02302 0.02325 0.02396 0.02504 Eigenvalues --- 0.02649 0.02760 0.03097 0.03248 0.04488 Eigenvalues --- 0.04750 0.05098 0.05226 0.05333 0.05511 Eigenvalues --- 0.05619 0.05873 0.06119 0.06735 0.07009 Eigenvalues --- 0.07877 0.08435 0.08777 0.09468 0.12517 Eigenvalues --- 0.14834 0.15570 0.15764 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16050 0.16355 0.17443 0.18155 Eigenvalues --- 0.19177 0.19197 0.21361 0.21998 0.22106 Eigenvalues --- 0.22910 0.23121 0.23507 0.23652 0.23804 Eigenvalues --- 0.24166 0.24602 0.24899 0.24978 0.25090 Eigenvalues --- 0.25225 0.25504 0.25945 0.26449 0.26880 Eigenvalues --- 0.28705 0.29555 0.30227 0.30503 0.31866 Eigenvalues --- 0.33206 0.33419 0.34314 0.34560 0.34681 Eigenvalues --- 0.34735 0.34980 0.35034 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35611 0.35758 Eigenvalues --- 0.35993 0.36017 0.36249 0.36398 0.38704 Eigenvalues --- 0.39364 0.40231 0.41168 0.42448 0.42828 Eigenvalues --- 0.43401 0.43637 0.46064 0.46111 0.46320 Eigenvalues --- 0.47193 0.47385 0.47621 0.47946 0.48271 Eigenvalues --- 0.48530 0.49425 0.50584 0.51267 0.52518 Eigenvalues --- 0.52918 0.53830 0.55540 0.57636 0.60612 Eigenvalues --- 0.65403 0.66921 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.99951544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77300776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 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0.00000 0.01407 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.990517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927256 6.670267 2 9 0 -1.999772 10.814002 2.821667 3 9 0 2.357980 9.390886 -0.063540 4 8 0 1.085907 8.421929 4.459186 5 7 0 1.126927 11.191988 5.092792 6 7 0 2.131427 10.913658 5.954319 7 7 0 2.718901 12.602297 4.577004 8 7 0 -0.490016 7.382016 6.489524 9 7 0 3.765261 4.253823 11.995112 10 6 0 3.058283 11.782538 5.605665 11 6 0 1.499047 12.197941 4.282352 12 6 0 -0.103082 10.428044 5.111505 13 6 0 -0.055683 9.191834 4.174604 14 6 0 -1.349058 8.335742 4.370739 15 6 0 -1.361823 7.112856 3.442850 16 6 0 -1.474890 7.878229 5.800902 17 6 0 -2.192355 7.232029 8.032912 18 6 0 -0.872900 7.015618 7.765416 19 6 0 2.983658 4.723274 11.282526 20 6 0 0.122253 6.433582 8.683376 21 6 0 -0.113976 6.374931 10.060925 22 6 0 0.817836 5.813067 10.915500 23 6 0 2.013637 5.304261 10.400063 24 6 0 2.264824 5.365348 9.026998 25 6 0 1.323984 5.926382 8.180235 26 6 0 0.064275 9.651570 2.725019 27 6 0 1.173748 9.302381 1.959466 28 6 0 1.274968 9.743804 0.651901 29 6 0 0.308096 10.531873 0.054453 30 6 0 -0.803967 10.887777 0.806893 31 6 0 -0.902300 10.445343 2.112545 32 1 0 4.010795 11.832210 6.114237 33 1 0 0.857111 12.599604 3.511730 34 1 0 0.928653 7.988685 5.319958 35 1 0 -2.207874 8.968101 4.136633 36 1 0 -2.742479 7.007118 8.933752 37 1 0 -1.027094 6.786632 10.475314 38 1 0 0.628451 5.773541 11.981769 39 1 0 3.192766 4.971449 8.629096 40 1 0 1.513677 5.968950 7.115006 41 1 0 1.952153 8.688719 2.391525 42 1 0 0.426752 10.856204 -0.972121 43 1 0 -1.595469 11.502554 0.395495 44 1 0 -0.928326 11.083115 4.832877 45 1 0 -0.246531 10.104502 6.141785 46 1 0 -0.475981 6.499766 3.616240 47 1 0 -2.249474 6.504242 3.627325 48 1 0 -1.371533 7.421335 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909005 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651220 4.233781 4.797092 0.000000 5 N 5.475591 3.882928 5.598858 2.841894 0.000000 6 N 5.959738 5.185581 6.211666 3.088244 1.352301 7 N 7.659719 5.342759 5.654916 4.489546 2.188467 8 N 2.551626 5.245100 7.422215 2.772584 4.368209 9 N 9.343160 12.665846 13.182600 9.018992 10.136122 10 C 7.239537 5.854282 6.192763 4.061819 2.083728 11 C 6.630854 4.036163 5.244435 3.802659 1.344332 12 C 4.115601 2.998292 5.823539 2.421510 1.448062 13 C 4.044328 2.870775 4.881317 1.406047 2.498449 14 C 2.846419 2.994132 5.875227 2.438095 3.848376 15 C 3.699393 3.806748 5.596527 2.956010 5.055245 16 C 1.735502 4.215461 7.167335 2.941682 4.272220 17 C 1.718857 6.326508 9.535131 4.993433 5.945016 18 C 2.540488 6.335474 8.796194 4.092163 5.346428 19 C 8.188876 11.554986 12.284596 7.989961 9.143551 20 C 3.985441 7.619102 9.500140 4.767173 6.045171 21 C 4.700882 8.698761 10.849486 6.083535 7.030379 22 C 6.073392 9.922621 11.649556 6.968645 7.932985 23 C 6.759394 10.192977 11.238597 6.773075 7.976133 24 C 6.291686 9.294124 9.942409 5.621159 7.121974 25 C 4.977411 7.978123 9.001764 4.486718 6.107188 26 C 5.270900 2.370838 3.620097 2.358620 3.018023 27 C 6.426837 3.619339 2.345802 2.651700 3.659308 28 C 7.588974 4.071502 1.345110 4.034664 4.673399 29 C 7.831938 3.614321 2.348999 4.945557 5.146950 30 C 6.918251 2.344078 3.605030 4.794922 4.710607 31 C 5.604857 1.357647 4.059144 3.681562 3.681998 32 H 8.023414 6.928541 6.845202 4.787920 3.125689 33 H 6.819167 3.438944 5.032994 4.289870 2.133996 34 H 4.132137 4.774887 5.743796 0.976400 3.217462 35 H 2.844801 2.275917 6.218298 3.354302 4.120778 36 H 2.454510 7.238893 10.613590 6.056399 6.873021 37 H 4.424727 8.703110 11.371380 6.582762 7.281381 38 H 6.770794 10.780597 12.695114 7.988271 8.778727 39 H 7.115425 9.737767 9.787247 5.807996 7.447700 40 H 4.918461 7.365569 7.997125 3.640531 5.614182 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863664 4.503623 2.588884 5.988262 6.114423 43 H 7.352671 2.554187 4.505509 5.761390 5.438059 44 H 4.186766 2.294643 6.135009 3.358376 2.074481 45 H 3.531357 3.821050 6.767479 2.727193 2.041911 46 H 4.197097 4.643912 5.470895 2.616250 5.173631 47 H 3.436934 4.391522 6.571440 3.936278 5.960086 48 H 4.593332 3.476482 4.882472 3.360992 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430678 6.419206 0.000000 9 N 9.138599 11.216961 7.629185 0.000000 10 C 1.317411 1.358429 5.721557 9.899818 0.000000 11 C 2.201082 1.318472 5.658720 11.301832 2.086848 12 C 2.437045 3.602312 3.365552 10.023429 3.474633 13 C 3.303864 4.414918 2.970343 10.007193 4.296099 14 C 4.611633 5.898672 2.477256 10.047357 5.729755 15 C 5.740764 6.933439 3.180364 10.373150 6.783880 16 C 4.716237 6.434487 1.300155 8.886154 5.985933 17 C 6.047316 8.056271 2.302716 7.749963 7.359881 18 C 5.244118 7.367360 1.381575 6.857869 6.545399 19 C 8.212000 10.349547 6.489082 1.157180 9.059003 20 C 5.617439 7.852256 2.467263 5.384278 6.834026 21 C 6.519670 8.768049 3.729683 4.825832 7.691215 22 C 7.235666 9.480729 4.874561 3.504871 8.297501 23 C 7.158481 9.363052 5.087009 2.591483 8.126844 24 C 6.343728 8.507764 4.253805 3.506637 7.315423 25 C 5.520832 7.713424 2.875408 4.828102 6.628029 26 C 4.036628 4.379917 4.430531 11.347581 4.669393 27 C 4.412733 4.486474 5.193971 11.529010 4.795562 28 C 5.497065 5.065803 6.539958 12.845617 5.645921 29 C 6.186980 5.527396 7.208933 13.926422 6.320099 30 C 5.925640 5.437271 6.684401 13.786349 6.224611 31 C 4.917524 4.882530 5.358348 12.561296 5.447586 32 H 2.097936 2.150607 6.340533 9.595673 1.080922 33 H 3.229944 2.145013 6.156722 12.250599 3.146001 34 H 3.225608 5.004237 1.936118 8.158015 4.360077 35 H 5.091043 6.137949 3.317046 10.938850 6.149107 36 H 6.920480 8.950639 3.344905 7.700859 8.217641 37 H 6.888250 9.090901 4.065643 5.629527 8.084730 38 H 8.062871 10.287489 5.831202 3.485584 9.092130 39 H 6.602327 8.652967 4.894025 3.488954 7.453197 40 H 5.116536 7.203840 2.530369 5.641518 6.201751 41 H 4.204283 4.547561 4.946236 10.732406 4.596296 42 H 7.133358 6.252646 8.281702 14.929375 7.144951 43 H 6.718414 6.108048 7.438955 14.691244 6.991543 44 H 3.263194 3.959248 4.078570 10.952926 4.120612 45 H 2.518842 4.181065 2.755384 9.197085 3.745000 46 H 5.634504 6.954942 3.005715 9.655977 6.660068 47 H 6.637028 7.922935 3.472515 10.548046 7.742513 48 H 6.093236 6.951984 4.187388 11.338413 6.996017 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799593 2.545372 1.563388 0.000000 15 C 5.894695 3.919096 2.561956 1.535120 0.000000 16 C 5.459872 2.976354 2.526767 1.506824 2.481731 17 C 7.235567 4.807722 4.826255 3.916738 4.666118 18 C 6.679397 4.390959 4.277580 3.673321 4.351216 19 C 10.347809 8.952870 8.929064 8.921612 9.276521 20 C 7.381897 5.363280 5.288539 4.937794 5.488808 21 C 8.360694 6.397235 6.525881 6.143975 6.774997 22 C 9.231972 7.472113 7.590703 7.341200 7.891823 23 C 9.231143 7.661756 7.625722 7.539917 7.941509 24 C 8.353586 6.824145 6.600944 6.600312 6.883971 25 C 7.386243 5.631926 5.348994 5.240461 5.573518 26 C 3.311776 2.515200 1.525465 2.537185 2.999017 27 C 3.726376 3.582284 2.535855 3.621213 3.663819 28 C 4.387844 4.717549 3.805882 4.764232 4.654454 29 C 4.697795 5.074802 4.347837 5.118542 5.095050 30 C 4.370264 4.385462 3.844168 4.417126 4.637834 31 C 3.680506 3.103676 2.557368 3.122411 3.617505 32 H 3.130246 4.461069 5.222069 6.632729 7.633717 33 H 1.080404 2.863026 3.589636 4.877048 5.918852 34 H 4.372620 2.656766 1.930886 2.491874 3.088186 35 H 4.918777 2.740795 2.164123 1.091901 2.153851 36 H 8.159087 5.768772 5.885690 4.952570 5.662809 37 H 8.603280 6.548597 6.813778 6.306285 7.047979 38 H 10.065380 8.330671 8.550122 8.270622 8.869503 39 H 8.601456 7.280831 6.943095 7.076739 7.226829 40 H 6.842840 5.148927 4.636359 4.618220 4.802265 41 H 4.011878 3.827210 2.732014 3.865214 3.817206 42 H 5.528070 6.121646 5.430622 6.168662 6.058352 43 H 5.016697 5.061871 4.689567 5.088416 5.348870 44 H 2.727279 1.089852 2.184439 2.817560 4.228836 45 H 3.299548 1.089373 2.176967 2.735083 4.180679 46 H 6.067424 4.219744 2.781304 2.168488 1.091173 47 H 6.848260 4.712325 3.512176 2.172050 1.091955 48 H 5.883357 4.245273 2.833545 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606433 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718028 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320396 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452833 2.418638 25 C 4.159883 3.753806 2.486928 3.718359 1.398057 26 C 3.869731 6.254620 5.764733 10.297661 6.772062 27 C 4.878537 7.245947 6.567124 10.543408 7.385569 28 C 6.128156 8.532916 7.915708 11.880047 8.763042 29 C 6.575906 8.988717 8.556738 12.921613 9.554520 30 C 5.869211 8.216292 7.963631 12.731304 9.095973 31 C 4.530111 6.858598 6.612022 11.486135 7.766579 32 H 6.769408 7.957515 7.055241 8.848909 7.132070 33 H 5.741944 7.651875 7.229639 11.266945 8.081198 34 H 2.453676 4.203966 3.189470 7.101984 3.792256 35 H 2.120112 4.265580 4.331560 9.799712 5.703170 36 H 3.490038 1.079229 2.204633 6.597070 2.932289 37 H 4.821019 2.742542 2.723922 4.582049 2.157934 38 H 6.859801 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870705 4.631869 2.673202 3.401298 40 H 3.782029 4.021516 2.685944 4.591381 2.147494 41 H 4.901568 7.150114 6.297531 9.789722 6.929760 42 H 7.639268 10.054103 9.632433 13.940122 10.624544 43 H 6.509124 8.770621 8.658547 13.618168 9.865800 44 H 3.392212 5.164190 5.014718 9.866568 6.127660 45 H 2.565416 3.951417 3.545381 8.112889 4.480105 46 H 2.769607 4.794698 4.199918 8.596335 5.102757 47 H 2.685564 4.465661 4.390929 9.442437 5.585135 48 H 3.436812 5.699344 5.407598 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076670 9.033571 7.932783 6.724825 27 C 8.709871 9.618344 9.377316 8.163374 7.079401 28 C 10.090005 11.000051 10.736937 9.502259 8.441026 29 C 10.843791 11.852818 11.716162 10.536998 9.395260 30 C 10.318865 11.426586 11.451788 10.367488 9.138369 31 C 8.964734 10.094992 10.179212 9.145855 7.886331 32 H 7.897594 8.335298 8.060463 7.304306 6.809266 33 H 9.087438 10.043627 10.099936 9.205123 8.157500 34 H 5.115471 6.004638 5.847289 4.733856 3.548319 35 H 6.797512 8.066114 8.394965 7.543243 6.170640 36 H 2.929028 4.246048 5.260269 5.270406 4.274565 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272981 9.067205 8.694539 7.427789 6.444709 42 H 11.920668 12.919045 12.754170 11.554670 10.434261 43 H 11.041190 12.201016 12.309990 11.272532 10.010948 44 H 7.082560 8.235338 8.546570 7.776870 6.547488 45 H 5.411741 6.506739 6.803206 6.090233 4.906984 46 H 6.456051 7.444778 7.324458 6.170512 4.939504 47 H 6.779991 7.937481 8.092221 7.129686 5.816572 48 H 7.837410 8.941977 8.944484 7.836972 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640657 5.631251 6.456261 7.219546 7.227848 33 H 3.152523 3.658067 4.063104 4.065672 3.606337 34 H 3.200944 3.616459 4.999113 5.880344 5.636884 35 H 2.760878 4.035737 4.987511 5.043777 4.091856 36 H 7.308855 8.321402 9.603040 10.028552 9.212122 37 H 8.334628 9.148353 10.513980 11.153649 10.504643 38 H 10.052105 10.639390 12.022765 12.845436 12.372756 39 H 8.157764 8.204717 9.491520 10.619046 10.590735 40 H 5.910536 6.148732 7.488539 8.492649 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980731 4.912110 4.966482 4.032638 45 H 3.460641 4.489140 5.708230 6.127468 5.420823 46 H 3.319642 3.649816 4.730424 5.436818 5.220598 47 H 4.009147 4.725440 5.636452 5.960569 5.409224 48 H 2.672758 3.194917 3.929412 4.240307 3.855403 31 32 33 34 35 31 C 0.000000 32 H 6.486558 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435657 4.990307 4.953320 0.000000 35 H 2.825545 7.126422 4.792959 3.492466 0.000000 36 H 7.857259 8.765722 8.580867 5.244062 5.209952 37 H 9.128945 8.358060 9.264576 5.643365 6.806755 38 H 11.025902 9.087115 10.880670 7.026856 8.932866 39 H 9.444497 7.352804 9.477946 5.017999 8.082225 40 H 7.134399 6.450965 7.574974 2.764738 5.631656 41 H 3.363251 5.289435 4.212955 3.180145 4.519877 42 H 3.383837 8.000902 4.830069 6.932881 6.050253 43 H 2.132238 8.015166 4.114558 6.555059 4.560111 44 H 2.794215 5.157319 2.689415 3.641582 2.568129 45 H 4.096459 4.594623 3.789558 2.556001 3.026369 46 H 4.243869 7.403115 6.244684 2.663181 3.059892 47 H 4.431897 8.588535 6.842343 3.894748 2.516291 48 H 3.073311 7.889825 5.746808 3.763153 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471198 0.000000 41 H 8.226062 8.822782 10.110550 7.366445 5.468151 42 H 11.089897 12.235966 13.916804 11.595885 9.511482 43 H 9.717325 11.142967 13.115226 11.548797 9.243342 44 H 6.059875 7.092715 9.040010 8.291389 6.109515 45 H 4.859900 5.513349 7.323130 6.660609 4.598726 46 H 5.802616 6.887155 8.469312 6.397201 4.059786 47 H 5.352953 6.961961 8.866403 7.548850 5.158658 48 H 6.692618 8.111360 9.929703 8.104580 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965378 4.506814 0.000000 45 H 4.571991 7.185125 6.065808 1.770809 0.000000 46 H 3.491029 6.391130 6.054282 4.763603 4.407397 47 H 4.894161 6.874348 5.987951 4.915777 4.826609 48 H 3.557130 5.135902 4.550732 4.420706 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303117 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4809067260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000014 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2243 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3343 934. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000012 -0.000000010 -0.000000126 2 9 0.000000164 0.000000578 0.000000298 3 9 0.000000181 0.000000660 0.000000155 4 8 0.000000105 -0.000000006 -0.000000190 5 7 -0.000000027 0.000000140 0.000000554 6 7 0.000000364 -0.000000293 0.000000306 7 7 0.000000368 -0.000000112 0.000000838 8 7 0.000000060 0.000000140 -0.000000029 9 7 -0.000000525 -0.000001361 -0.000000602 10 6 0.000000311 -0.000000045 0.000000629 11 6 0.000000376 -0.000000140 0.000000294 12 6 0.000000063 0.000000103 0.000000420 13 6 0.000000103 0.000000164 0.000000118 14 6 0.000000077 0.000000232 -0.000000089 15 6 -0.000000125 0.000000525 -0.000000299 16 6 -0.000000180 0.000000061 -0.000000113 17 6 -0.000000102 -0.000000124 -0.000000226 18 6 -0.000000351 -0.000000374 -0.000000206 19 6 -0.000000337 -0.000001104 -0.000000519 20 6 -0.000000173 -0.000000441 -0.000000379 21 6 -0.000000256 -0.000000647 -0.000000333 22 6 -0.000000346 -0.000000834 -0.000000410 23 6 -0.000000415 -0.000000902 -0.000000477 24 6 -0.000000308 -0.000000682 -0.000000526 25 6 -0.000000231 -0.000000463 -0.000000346 26 6 0.000000197 0.000000440 0.000000170 27 6 0.000000159 0.000000483 0.000000147 28 6 0.000000102 0.000000749 0.000000184 29 6 0.000000277 0.000000791 0.000000334 30 6 0.000000268 0.000000812 0.000000323 31 6 0.000000214 0.000000677 0.000000173 32 1 0.000000218 -0.000000394 0.000000605 33 1 0.000000373 0.000000259 0.000000584 34 1 -0.000000093 0.000000020 0.000000095 35 1 0.000000135 0.000000497 0.000000030 36 1 -0.000000217 -0.000000343 -0.000000327 37 1 -0.000000248 -0.000000699 -0.000000291 38 1 -0.000000361 -0.000001059 -0.000000432 39 1 -0.000000372 -0.000000772 -0.000000510 40 1 -0.000000234 -0.000000426 -0.000000385 41 1 0.000000080 0.000000358 0.000000073 42 1 0.000000292 0.000000971 0.000000369 43 1 0.000000329 0.000000916 0.000000411 44 1 0.000000288 0.000000246 0.000000332 45 1 0.000000060 -0.000000111 0.000000256 46 1 -0.000000095 0.000000362 -0.000000308 47 1 -0.000000120 0.000000511 -0.000000351 48 1 -0.000000036 0.000000647 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 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 0.000000410 RMS 0.000000091 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= 6.37D-11 DEPred=-5.99D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00277 0.00366 0.00437 0.00746 0.00790 Eigenvalues --- 0.00985 0.01178 0.01289 0.01654 0.01687 Eigenvalues --- 0.01833 0.01954 0.02045 0.02125 0.02154 Eigenvalues --- 0.02177 0.02192 0.02214 0.02228 0.02236 Eigenvalues --- 0.02241 0.02256 0.02263 0.02273 0.02275 Eigenvalues --- 0.02291 0.02302 0.02325 0.02396 0.02504 Eigenvalues --- 0.02649 0.02760 0.03097 0.03248 0.04488 Eigenvalues --- 0.04750 0.05098 0.05226 0.05333 0.05511 Eigenvalues --- 0.05619 0.05873 0.06119 0.06735 0.07009 Eigenvalues --- 0.07877 0.08435 0.08777 0.09468 0.12517 Eigenvalues --- 0.14834 0.15570 0.15764 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16050 0.16355 0.17443 0.18155 Eigenvalues --- 0.19177 0.19197 0.21361 0.21998 0.22106 Eigenvalues --- 0.22910 0.23121 0.23507 0.23652 0.23804 Eigenvalues --- 0.24166 0.24602 0.24899 0.24978 0.25090 Eigenvalues --- 0.25225 0.25504 0.25945 0.26449 0.26880 Eigenvalues --- 0.28705 0.29555 0.30227 0.30503 0.31866 Eigenvalues --- 0.33206 0.33419 0.34314 0.34560 0.34681 Eigenvalues --- 0.34735 0.34980 0.35034 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35611 0.35758 Eigenvalues --- 0.35993 0.36017 0.36249 0.36398 0.38704 Eigenvalues --- 0.39364 0.40231 0.41168 0.42448 0.42828 Eigenvalues --- 0.43401 0.43637 0.46064 0.46111 0.46320 Eigenvalues --- 0.47193 0.47385 0.47621 0.47946 0.48271 Eigenvalues --- 0.48530 0.49425 0.50584 0.51267 0.52518 Eigenvalues --- 0.52918 0.53830 0.55540 0.57636 0.60612 Eigenvalues --- 0.65403 0.66921 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.91845703D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77300777D-03 Quartic linear search produced a step of -0.80157. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 -0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 0.00000 -0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 -0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D2 3.11370 -0.00000 -0.00001 0.00000 -0.00001 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11372 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00001 -0.00000 0.00000 1.25201 D6 -0.85722 -0.00000 0.00001 -0.00000 0.00000 -0.85722 D7 -2.95498 0.00000 0.00001 -0.00000 0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00001 0.00150 D9 3.11611 0.00000 -0.00000 -0.00000 -0.00000 3.11610 D10 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-0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 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 0.000030 0.000004 NO Predicted change in Energy=-1.995827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927243 6.670265 2 9 0 -1.999789 10.813990 2.821647 3 9 0 2.357977 9.390885 -0.063543 4 8 0 1.085908 8.421956 4.459191 5 7 0 1.126919 11.191995 5.092806 6 7 0 2.131384 10.913674 5.954378 7 7 0 2.718932 12.602266 4.577037 8 7 0 -0.490006 7.382033 6.489526 9 7 0 3.765260 4.253798 11.995101 10 6 0 3.058264 11.782532 5.605735 11 6 0 1.499085 12.197917 4.282349 12 6 0 -0.103100 10.428066 5.111492 13 6 0 -0.055688 9.191849 4.174601 14 6 0 -1.349058 8.335750 4.370740 15 6 0 -1.361818 7.112863 3.442851 16 6 0 -1.474885 7.878235 5.800903 17 6 0 -2.192348 7.232019 8.032909 18 6 0 -0.872891 7.015625 7.765416 19 6 0 2.983661 4.723259 11.282518 20 6 0 0.122264 6.433590 8.683375 21 6 0 -0.113954 6.374958 10.060926 22 6 0 0.817856 5.813088 10.915499 23 6 0 2.013644 5.304257 10.400057 24 6 0 2.264820 5.365325 9.026989 25 6 0 1.323983 5.926365 8.180228 26 6 0 0.064267 9.651576 2.725013 27 6 0 1.173745 9.302390 1.959463 28 6 0 1.274962 9.743801 0.651895 29 6 0 0.308084 10.531857 0.054439 30 6 0 -0.803982 10.887759 0.806875 31 6 0 -0.902313 10.445336 2.112531 32 1 0 4.010758 11.832205 6.114341 33 1 0 0.857183 12.599566 3.511691 34 1 0 0.928655 7.988716 5.319965 35 1 0 -2.207877 8.968104 4.136637 36 1 0 -2.742473 7.007096 8.933746 37 1 0 -1.027062 6.786679 10.475317 38 1 0 0.628479 5.773576 11.981770 39 1 0 3.192752 4.971405 8.629084 40 1 0 1.513666 5.968918 7.114997 41 1 0 1.952154 8.688737 2.391528 42 1 0 0.426738 10.856180 -0.972139 43 1 0 -1.595490 11.502525 0.395470 44 1 0 -0.928329 11.083145 4.832839 45 1 0 -0.246580 10.104533 6.141771 46 1 0 -0.475974 6.499777 3.616241 47 1 0 -2.249466 6.504246 3.627327 48 1 0 -1.371530 7.421342 2.396164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475591 3.882957 5.598878 2.841877 0.000000 6 N 5.959706 5.185609 6.211731 3.088246 1.352301 7 N 7.659721 5.342814 5.654930 4.489504 2.188467 8 N 2.551626 5.245104 7.422210 2.772582 4.368190 9 N 9.343158 12.665867 13.182602 9.019003 10.136128 10 C 7.239513 5.854325 6.192825 4.061800 2.083728 11 C 6.630872 4.036214 5.244416 3.802613 1.344331 12 C 4.115613 2.998293 5.823541 2.421511 1.448061 13 C 4.044332 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994131 5.875226 2.438096 3.848373 15 C 3.699387 3.806736 5.596521 2.956017 5.055243 16 C 1.735502 4.215465 7.167333 2.941680 4.272211 17 C 1.718857 6.326519 9.535129 4.993433 5.945010 18 C 2.540487 6.335482 8.796190 4.092162 5.346415 19 C 8.188874 11.555004 12.284596 7.989970 9.143553 20 C 3.985441 7.619112 9.500135 4.767173 6.045158 21 C 4.700883 8.698767 10.849476 6.083528 7.030350 22 C 6.073392 9.922630 11.649548 6.968641 7.932963 23 C 6.759392 10.192993 11.238595 6.773082 7.976130 24 C 6.291683 9.294144 9.942413 5.621175 7.121986 25 C 4.977408 7.978141 9.001767 4.486733 6.107198 26 C 5.270905 2.370839 3.620097 2.358620 3.018040 27 C 6.426838 3.619339 2.345802 2.651700 3.659322 28 C 7.588976 4.071502 1.345110 4.034665 4.673423 29 C 7.831942 3.614321 2.348999 4.945557 5.146982 30 C 6.918257 2.344078 3.605030 4.794922 4.710642 31 C 5.604864 1.357647 4.059144 3.681562 3.682027 32 H 8.023376 6.928584 6.845289 4.787908 3.125689 33 H 6.819207 3.439002 5.032923 4.289813 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217438 35 H 2.844801 2.275916 6.218301 3.354302 4.120779 36 H 2.454511 7.238908 10.613588 6.056400 6.873019 37 H 4.424729 8.703109 11.371365 6.582746 7.281337 38 H 6.770795 10.780604 12.695103 7.988264 8.778697 39 H 7.115421 9.737793 9.787258 5.808021 7.447729 40 H 4.918457 7.365592 7.997134 3.640560 5.614210 41 H 6.570812 4.507722 2.585552 2.257605 3.774151 42 H 8.863667 4.503623 2.588884 5.988263 6.114457 43 H 7.352679 2.554187 4.505509 5.761390 5.438098 44 H 4.186812 2.294639 6.134990 3.358376 2.074481 45 H 3.531347 3.821033 6.767490 2.727208 2.041911 46 H 4.197090 4.643902 5.470885 2.616259 5.173627 47 H 3.436924 4.391509 6.571433 3.936284 5.960083 48 H 4.593327 3.476464 4.882466 3.360998 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430639 6.419169 0.000000 9 N 9.138590 11.216924 7.629187 0.000000 10 C 1.317411 1.358429 5.721512 9.899782 0.000000 11 C 2.201082 1.318472 5.658697 11.301819 2.086848 12 C 2.437045 3.602312 3.365560 10.023466 3.474633 13 C 3.303872 4.414908 2.970344 10.007208 4.296100 14 C 4.611624 5.898666 2.477257 10.047360 5.729747 15 C 5.740766 6.933429 3.180368 10.373147 6.783878 16 C 4.716208 6.434470 1.300155 8.886155 5.985905 17 C 6.047275 8.056257 2.302716 7.749959 7.359842 18 C 5.244074 7.367327 1.381575 6.857868 6.545350 19 C 8.211984 10.349507 6.489084 1.157180 9.058960 20 C 5.617396 7.852213 2.467263 5.384278 6.833970 21 C 6.519603 8.767990 3.729680 4.825832 7.691135 22 C 7.235610 9.480671 4.874559 3.504870 8.297426 23 C 7.158456 9.363008 5.087010 2.591483 8.126795 24 C 6.343730 8.507737 4.253809 3.506637 7.315400 25 C 5.520829 7.713398 2.875413 4.828102 6.628004 26 C 4.036665 4.379933 4.430532 11.347594 4.669427 27 C 4.412783 4.486478 5.193969 11.529018 4.795604 28 C 5.497126 5.065828 6.539955 12.845624 5.645983 29 C 6.187043 5.527448 7.208932 13.926432 6.320172 30 C 5.925693 5.437333 6.684402 13.786364 6.224679 31 C 4.917566 4.882577 5.358350 12.561313 5.447636 32 H 2.097936 2.150607 6.340479 9.595617 1.080922 33 H 3.229944 2.145013 6.156710 12.250592 3.146001 34 H 3.225588 5.004186 1.936115 8.158026 4.360039 35 H 5.091033 6.137959 3.317046 10.938853 6.149106 36 H 6.920438 8.950630 3.344906 7.700852 8.217603 37 H 6.888161 9.090832 4.065637 5.629527 8.084631 38 H 8.062802 10.287423 5.831199 3.485584 9.092042 39 H 6.602357 8.652954 4.894031 3.488954 7.453199 40 H 5.116564 7.203833 2.530378 5.641518 6.201754 41 H 4.204327 4.547538 4.946232 10.732411 4.596321 42 H 7.133426 6.252706 8.281701 14.929383 7.145032 43 H 6.718467 6.108124 7.438956 14.691260 6.991616 44 H 3.263190 3.959252 4.078599 10.952979 4.120610 45 H 2.518837 4.181067 2.755394 9.197143 3.744998 46 H 5.634509 6.954921 3.005718 9.655972 6.660062 47 H 6.637023 7.922927 3.472520 10.548037 7.742506 48 H 6.093248 6.951982 4.187391 11.338410 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386055 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459867 2.976360 2.526768 1.506824 2.481731 17 C 7.235573 4.807739 4.826260 3.916738 4.666113 18 C 6.679384 4.390973 4.277584 3.673322 4.351216 19 C 10.347794 8.952903 8.929077 8.921615 9.276517 20 C 7.381878 5.363299 5.288544 4.937795 5.488807 21 C 8.360663 6.397241 6.525879 6.143973 6.774998 22 C 9.231944 7.472126 7.590705 7.341199 7.891823 23 C 9.231125 7.661785 7.625734 7.539919 7.941506 24 C 8.353578 6.824185 6.600963 6.600317 6.883966 25 C 7.386236 5.631964 5.349012 5.240466 5.573513 26 C 3.311774 2.515201 1.525466 2.537184 2.999012 27 C 3.726355 3.582285 2.535855 3.621212 3.663815 28 C 4.387837 4.717551 3.805883 4.764231 4.654447 29 C 4.697815 5.074804 4.347838 5.118541 5.095039 30 C 4.370303 4.385463 3.844169 4.417125 4.637822 31 C 3.680538 3.103677 2.557369 3.122410 3.617495 32 H 3.130247 4.461069 5.222074 6.632719 7.633716 33 H 1.080404 2.863026 3.589613 4.877048 5.918836 34 H 4.372574 2.656767 1.930886 2.491874 3.088194 35 H 4.918789 2.740789 2.164121 1.091901 2.153851 36 H 8.159101 5.768791 5.885696 4.952570 5.662802 37 H 8.603241 6.548589 6.813768 6.306279 7.047981 38 H 10.065346 8.330678 8.550120 8.270620 8.869505 39 H 8.601458 7.280882 6.943121 7.076747 7.226823 40 H 6.842845 5.148977 4.636387 4.618227 4.802258 41 H 4.011834 3.827210 2.732014 3.865214 3.817207 42 H 5.528094 6.121648 5.430623 6.168660 6.058340 43 H 5.016751 5.061873 4.689567 5.088414 5.348856 44 H 2.727286 1.089852 2.184440 2.817575 4.228844 45 H 3.299553 1.089373 2.176967 2.735069 4.180671 46 H 6.067400 4.219747 2.781305 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245269 2.833544 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541456 4.933467 3.763015 2.452833 2.418638 25 C 4.159885 3.753801 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764735 10.297673 6.772066 27 C 4.878536 7.245948 6.567123 10.543414 7.385568 28 C 6.128155 8.532916 7.915706 11.880052 8.763041 29 C 6.575906 8.988720 8.556738 12.921621 9.554520 30 C 5.869213 8.216299 7.963634 12.731316 9.095978 31 C 4.530114 6.858606 6.612027 11.486149 7.766586 32 H 6.769372 7.957458 7.055177 8.848847 7.131996 33 H 5.741951 7.651903 7.229643 11.266937 8.081193 34 H 2.453673 4.203965 3.189468 7.101992 3.792257 35 H 2.120112 4.265580 4.331559 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821015 2.742549 2.723921 4.582049 2.157934 38 H 6.859799 5.067309 4.644829 2.671891 3.401659 39 H 6.183454 5.870699 4.631869 2.673201 3.401298 40 H 3.782033 4.021509 2.685944 4.591381 2.147494 41 H 4.901565 7.150112 6.297528 9.789725 6.929756 42 H 7.639268 10.054105 9.632433 13.940128 10.624545 43 H 6.509126 8.770628 8.658552 13.618182 9.865806 44 H 3.392244 5.164239 5.014759 9.866619 6.127702 45 H 2.565409 3.951424 3.545398 8.112943 4.480136 46 H 2.769606 4.794692 4.199916 8.596330 5.102755 47 H 2.685564 4.465654 4.390928 9.442430 5.585133 48 H 3.436813 5.699340 5.407598 10.257418 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036393 9.076671 9.033580 7.932798 6.724839 27 C 8.709864 9.618340 9.377320 8.163384 7.079409 28 C 10.089998 11.000047 10.736940 9.502267 8.441032 29 C 10.843787 11.852817 11.716167 10.537008 9.395268 30 C 10.318865 11.426589 11.451797 10.367502 9.138381 31 C 8.964735 10.094996 10.179224 9.145872 7.886345 32 H 7.897489 8.335197 8.060393 7.304269 6.809228 33 H 9.087427 10.043615 10.099927 9.205118 8.157497 34 H 5.115463 6.004634 5.847295 4.733872 3.548335 35 H 6.797509 8.066112 8.394966 7.543247 6.170644 36 H 2.929034 4.246049 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272971 9.067197 8.694540 7.427797 6.444714 42 H 11.920664 12.919043 12.754174 11.554678 10.434268 43 H 11.041192 12.201022 12.310001 11.272547 10.010961 44 H 7.082593 8.235375 8.546617 7.776924 6.547541 45 H 5.411755 6.506766 6.803254 6.090296 4.907042 46 H 6.456052 7.444777 7.324454 6.170505 4.939497 47 H 6.779994 7.937482 8.092216 7.129675 5.816562 48 H 7.837410 8.941977 8.944482 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640699 5.631308 6.456341 7.219635 7.227925 33 H 3.152495 3.658005 4.063050 4.065652 3.606354 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760880 4.035740 4.987515 5.043781 4.091859 36 H 7.308860 8.321404 9.603041 10.028556 9.212130 37 H 8.334618 9.148340 10.513968 11.153640 10.504637 38 H 10.052103 10.639383 12.022758 12.845432 12.372756 39 H 8.157786 8.204734 9.491535 10.619062 10.590755 40 H 5.910557 6.148748 7.488552 8.492663 8.328199 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980715 4.912090 4.966462 4.032620 45 H 3.460641 4.489148 5.708236 6.127469 5.420817 46 H 3.319636 3.649811 4.730414 5.436805 5.220585 47 H 4.009142 4.725436 5.636445 5.960557 5.409211 48 H 2.672751 3.194913 3.929403 4.240293 3.855385 31 32 33 34 35 31 C 0.000000 32 H 6.486614 0.000000 33 H 3.113549 4.160248 0.000000 34 H 4.435658 4.990271 4.953272 0.000000 35 H 2.825547 7.126417 4.792982 3.492464 0.000000 36 H 7.857268 8.765663 8.580905 5.244061 5.209953 37 H 9.128939 8.357935 9.264563 5.643348 6.806747 38 H 11.025903 9.086997 10.880656 7.026848 8.932863 39 H 9.444519 7.352798 9.477944 5.018024 8.082233 40 H 7.134419 6.450962 7.574977 2.764771 5.631663 41 H 3.363251 5.289478 4.212874 3.180145 4.519879 42 H 3.383837 8.001002 4.830053 6.932881 6.050257 43 H 2.132238 8.015247 4.114601 6.555060 4.560113 44 H 2.794200 5.157316 2.689427 3.641589 2.568140 45 H 4.096451 4.594620 3.789565 2.556017 3.026338 46 H 4.243859 7.403111 6.244651 2.663193 3.059892 47 H 4.431886 8.588527 6.842337 3.894757 2.516291 48 H 3.073296 7.889840 5.746788 3.763160 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822766 10.110540 7.366461 5.468166 42 H 11.089901 12.235956 13.916800 11.595900 9.511493 43 H 9.717335 11.142963 13.115229 11.548817 9.243359 44 H 6.059929 7.092737 9.040043 8.291450 6.109574 45 H 4.859910 5.513341 7.323149 6.660686 4.598798 46 H 5.802607 6.887157 8.469313 6.397192 4.059775 47 H 5.352943 6.961969 8.866406 7.548835 5.158642 48 H 6.692613 8.111360 9.929703 8.104576 5.718503 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965357 4.506798 0.000000 45 H 4.572005 7.185126 6.065798 1.770809 0.000000 46 H 3.491027 6.391116 6.054268 4.763612 4.407401 47 H 4.894161 6.874335 5.987935 4.915789 4.826598 48 H 3.557132 5.135887 4.550712 4.420703 4.742847 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802545912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000008 0.000007 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3343 934. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000082 0.000000067 -0.000000197 2 9 0.000000222 0.000000622 0.000000283 3 9 0.000000161 0.000000695 0.000000171 4 8 -0.000000110 0.000000033 -0.000000096 5 7 0.000000532 -0.000000096 0.000000181 6 7 0.000000063 -0.000000163 0.000000423 7 7 0.000000318 -0.000000119 0.000000488 8 7 -0.000000155 -0.000000098 -0.000000057 9 7 -0.000000535 -0.000001275 -0.000000644 10 6 0.000000213 -0.000000359 0.000000648 11 6 0.000000144 0.000000320 0.000000816 12 6 0.000000141 0.000000097 0.000000350 13 6 0.000000145 0.000000167 0.000000071 14 6 -0.000000047 0.000000370 -0.000000160 15 6 -0.000000051 0.000000494 -0.000000187 16 6 -0.000000047 0.000000005 -0.000000090 17 6 -0.000000138 -0.000000141 -0.000000196 18 6 -0.000000075 -0.000000277 -0.000000426 19 6 -0.000000291 -0.000001170 -0.000000436 20 6 -0.000000208 -0.000000508 -0.000000322 21 6 -0.000000280 -0.000000752 -0.000000371 22 6 -0.000000352 -0.000000881 -0.000000446 23 6 -0.000000390 -0.000000898 -0.000000525 24 6 -0.000000331 -0.000000698 -0.000000456 25 6 -0.000000312 -0.000000380 -0.000000353 26 6 0.000000323 0.000000456 0.000000251 27 6 0.000000126 0.000000484 0.000000166 28 6 0.000000177 0.000000669 0.000000236 29 6 0.000000281 0.000000831 0.000000297 30 6 0.000000255 0.000000812 0.000000350 31 6 0.000000211 0.000000629 0.000000272 32 1 0.000000275 -0.000000379 0.000000599 33 1 0.000000399 0.000000217 0.000000632 34 1 -0.000000033 -0.000000055 0.000000055 35 1 0.000000062 0.000000451 -0.000000048 36 1 -0.000000207 -0.000000294 -0.000000293 37 1 -0.000000256 -0.000000671 -0.000000291 38 1 -0.000000351 -0.000001051 -0.000000417 39 1 -0.000000339 -0.000000714 -0.000000500 40 1 -0.000000225 -0.000000343 -0.000000384 41 1 0.000000080 0.000000355 0.000000050 42 1 0.000000294 0.000000988 0.000000365 43 1 0.000000341 0.000000940 0.000000404 44 1 0.000000106 0.000000119 0.000000355 45 1 0.000000260 0.000000046 0.000000299 46 1 -0.000000113 0.000000361 -0.000000341 47 1 -0.000000139 0.000000463 -0.000000339 48 1 -0.000000062 0.000000630 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 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 0.000000176 RMS 0.000000052 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= -2.09D-11 DEPred=-2.00D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00277 0.00366 0.00437 0.00746 0.00790 Eigenvalues --- 0.00985 0.01178 0.01289 0.01654 0.01687 Eigenvalues --- 0.01833 0.01954 0.02045 0.02125 0.02154 Eigenvalues --- 0.02177 0.02192 0.02214 0.02228 0.02236 Eigenvalues --- 0.02241 0.02256 0.02263 0.02273 0.02275 Eigenvalues --- 0.02291 0.02302 0.02325 0.02396 0.02504 Eigenvalues --- 0.02649 0.02760 0.03097 0.03248 0.04488 Eigenvalues --- 0.04750 0.05098 0.05226 0.05333 0.05511 Eigenvalues --- 0.05619 0.05873 0.06119 0.06735 0.07009 Eigenvalues --- 0.07877 0.08435 0.08777 0.09468 0.12517 Eigenvalues --- 0.14834 0.15570 0.15764 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16050 0.16355 0.17443 0.18155 Eigenvalues --- 0.19177 0.19197 0.21361 0.21998 0.22106 Eigenvalues --- 0.22910 0.23121 0.23507 0.23652 0.23804 Eigenvalues --- 0.24166 0.24602 0.24899 0.24978 0.25090 Eigenvalues --- 0.25225 0.25504 0.25945 0.26449 0.26880 Eigenvalues --- 0.28705 0.29555 0.30227 0.30503 0.31866 Eigenvalues --- 0.33206 0.33419 0.34314 0.34560 0.34681 Eigenvalues --- 0.34735 0.34980 0.35034 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35611 0.35758 Eigenvalues --- 0.35993 0.36017 0.36249 0.36398 0.38704 Eigenvalues --- 0.39364 0.40231 0.41168 0.42448 0.42828 Eigenvalues --- 0.43401 0.43637 0.46064 0.46111 0.46320 Eigenvalues --- 0.47193 0.47385 0.47621 0.47946 0.48271 Eigenvalues --- 0.48530 0.49425 0.50584 0.51267 0.52518 Eigenvalues --- 0.52918 0.53830 0.55540 0.57636 0.60612 Eigenvalues --- 0.65403 0.66921 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.21744757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77300775D-03 Quartic linear search produced a step of -0.27626. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.686293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927245 6.670271 2 9 0 -1.999782 10.813992 2.821646 3 9 0 2.357984 9.390870 -0.063534 4 8 0 1.085908 8.421955 4.459199 5 7 0 1.126922 11.192008 5.092791 6 7 0 2.131397 10.913701 5.954355 7 7 0 2.718917 12.602291 4.577000 8 7 0 -0.490006 7.382040 6.489536 9 7 0 3.765252 4.253771 11.995096 10 6 0 3.058267 11.782565 5.605698 11 6 0 1.499069 12.197931 4.282327 12 6 0 -0.103092 10.428072 5.111496 13 6 0 -0.055685 9.191852 4.174608 14 6 0 -1.349057 8.335758 4.370749 15 6 0 -1.361824 7.112871 3.442860 16 6 0 -1.474884 7.878243 5.800912 17 6 0 -2.192351 7.232018 8.032914 18 6 0 -0.872893 7.015625 7.765423 19 6 0 2.983655 4.723237 11.282515 20 6 0 0.122261 6.433586 8.683379 21 6 0 -0.113966 6.374931 10.060928 22 6 0 0.817843 5.813056 10.915498 23 6 0 2.013639 5.304241 10.400056 24 6 0 2.264824 5.365333 9.026991 25 6 0 1.323987 5.926379 8.180233 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173751 9.302384 1.959471 28 6 0 1.274969 9.743790 0.651901 29 6 0 0.308092 10.531845 0.054441 30 6 0 -0.803974 10.887751 0.806875 31 6 0 -0.902306 10.445333 2.112533 32 1 0 4.010765 11.832249 6.114295 33 1 0 0.857157 12.599571 3.511674 34 1 0 0.928654 7.988717 5.319975 35 1 0 -2.207874 8.968115 4.136646 36 1 0 -2.742477 7.007089 8.933750 37 1 0 -1.027080 6.786637 10.475320 38 1 0 0.628460 5.773524 11.981767 39 1 0 3.192761 4.971427 8.629086 40 1 0 1.513677 5.968949 7.115003 41 1 0 1.952159 8.688732 2.391539 42 1 0 0.426747 10.856163 -0.972138 43 1 0 -1.595481 11.502515 0.395467 44 1 0 -0.928328 11.083144 4.832850 45 1 0 -0.246556 10.104541 6.141778 46 1 0 -0.475979 6.499785 3.616246 47 1 0 -2.249471 6.504255 3.627343 48 1 0 -1.371542 7.421350 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475607 3.882947 5.598866 2.841886 0.000000 6 N 5.959734 5.185600 6.211710 3.088257 1.352301 7 N 7.659737 5.342790 5.654914 4.489522 2.188467 8 N 2.551626 5.245105 7.422208 2.772579 4.368204 9 N 9.343158 12.665872 13.182593 9.019001 10.136160 10 C 7.239539 5.854309 6.192802 4.061817 2.083728 11 C 6.630880 4.036191 5.244410 3.802628 1.344331 12 C 4.115622 2.998296 5.823540 2.421511 1.448062 13 C 4.044335 2.870777 4.881317 1.406047 2.498448 14 C 2.846418 2.994129 5.875226 2.438095 3.848374 15 C 3.699380 3.806730 5.596521 2.956017 5.055243 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945033 18 C 2.540487 6.335487 8.796188 4.092161 5.346437 19 C 8.188874 11.555009 12.284587 7.989968 9.143584 20 C 3.985440 7.619117 9.500130 4.767172 6.045184 21 C 4.700883 8.698780 10.849477 6.083533 7.030393 22 C 6.073392 9.922642 11.649547 6.968645 7.933006 23 C 6.759392 10.192998 11.238587 6.773079 7.976160 24 C 6.291682 9.294140 9.942397 5.621165 7.122000 25 C 4.977407 7.978136 9.001752 4.486722 6.107207 26 C 5.270908 2.370839 3.620097 2.358619 3.018030 27 C 6.426840 3.619339 2.345802 2.651700 3.659312 28 C 7.588977 4.071502 1.345110 4.034664 4.673410 29 C 7.831944 3.614321 2.348999 4.945556 5.146967 30 C 6.918261 2.344078 3.605030 4.794922 4.710627 31 C 5.604868 1.357647 4.059144 3.681562 3.682015 32 H 8.023407 6.928569 6.845260 4.787926 3.125689 33 H 6.819206 3.438973 5.032927 4.289826 2.133996 34 H 4.132133 4.774889 5.743795 0.976401 3.217452 35 H 2.844803 2.275914 6.218303 3.354301 4.120774 36 H 2.454510 7.238916 10.613587 6.056400 6.873045 37 H 4.424730 8.703129 11.371373 6.582757 7.281389 38 H 6.770796 10.780621 12.695106 7.988271 8.778748 39 H 7.115420 9.737784 9.787235 5.808005 7.447731 40 H 4.918456 7.365579 7.997112 3.640538 5.614202 41 H 6.570813 4.507722 2.585551 2.257605 3.774145 42 H 8.863669 4.503623 2.588884 5.988262 6.114442 43 H 7.352684 2.554187 4.505509 5.761390 5.438083 44 H 4.186808 2.294645 6.134999 3.358376 2.074482 45 H 3.531371 3.821046 6.767484 2.727201 2.041910 46 H 4.197087 4.643894 5.470877 2.616257 5.173629 47 H 3.436912 4.391506 6.571435 3.936282 5.960084 48 H 4.593319 3.476454 4.882472 3.361004 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430666 6.419190 0.000000 9 N 9.138638 11.216985 7.629186 0.000000 10 C 1.317411 1.358429 5.721540 9.899847 0.000000 11 C 2.201082 1.318472 5.658710 11.301861 2.086848 12 C 2.437045 3.602312 3.365562 10.023474 3.474633 13 C 3.303875 4.414910 2.970344 10.007209 4.296103 14 C 4.611633 5.898666 2.477257 10.047360 5.729754 15 C 5.740775 6.933430 3.180369 10.373143 6.783885 16 C 4.716229 6.434482 1.300155 8.886154 5.985924 17 C 6.047313 8.056285 2.302716 7.749959 7.359880 18 C 5.244112 7.367358 1.381575 6.857868 6.545390 19 C 8.212032 10.349565 6.489083 1.157180 9.059024 20 C 5.617440 7.852254 2.467263 5.384278 6.834020 21 C 6.519665 8.768050 3.729681 4.825832 7.691205 22 C 7.235672 9.480736 4.874559 3.504871 8.297500 23 C 7.158503 9.363062 5.087009 2.591484 8.126856 24 C 6.343759 8.507771 4.253807 3.506637 7.315439 25 C 5.520853 7.713425 2.875409 4.828102 6.628036 26 C 4.036654 4.379920 4.430531 11.347593 4.669415 27 C 4.412768 4.486467 5.193967 11.529013 4.795588 28 C 5.497106 5.065809 6.539953 12.845618 5.645960 29 C 6.187022 5.527420 7.208930 13.926428 6.320143 30 C 5.925675 5.437303 6.684401 13.786363 6.224653 31 C 4.917552 4.882554 5.358350 12.561314 5.447617 32 H 2.097936 2.150607 6.340513 9.595698 1.080922 33 H 3.229944 2.145013 6.156715 12.250627 3.146001 34 H 3.225610 5.004211 1.936111 8.158024 4.360065 35 H 5.091036 6.137949 3.317046 10.938854 6.149104 36 H 6.920481 8.950663 3.344906 7.700853 8.217647 37 H 6.888233 9.090902 4.065640 5.629527 8.084712 38 H 8.062874 10.287499 5.831200 3.485584 9.092127 39 H 6.602371 8.652977 4.894028 3.488954 7.453225 40 H 5.116566 7.203839 2.530372 5.641519 6.201765 41 H 4.204315 4.547538 4.946230 10.732404 4.596313 42 H 7.133403 6.252675 8.281699 14.929379 7.145001 43 H 6.718449 6.108090 7.438956 14.691261 6.991588 44 H 3.263189 3.959251 4.078591 10.952981 4.120609 45 H 2.518834 4.181066 2.755398 9.197144 3.744996 46 H 5.634520 6.954926 3.005722 9.655970 6.660073 47 H 6.637033 7.922928 3.472517 10.548027 7.742514 48 H 6.093254 6.951979 4.187393 11.338409 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386056 1.551852 0.000000 14 C 4.799586 2.545371 1.563387 0.000000 15 C 5.894680 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976362 2.526769 1.506824 2.481730 17 C 7.235591 4.807749 4.826264 3.916738 4.666108 18 C 6.679405 4.390981 4.277586 3.673322 4.351213 19 C 10.347834 8.952911 8.929078 8.921614 9.276514 20 C 7.381906 5.363306 5.288546 4.937794 5.488804 21 C 8.360708 6.397261 6.525887 6.143975 6.774993 22 C 9.231991 7.472144 7.590713 7.341200 7.891818 23 C 9.231162 7.661792 7.625734 7.539918 7.941503 24 C 8.353598 6.824181 6.600956 6.600314 6.883965 25 C 7.386250 5.631957 5.349004 5.240462 5.573513 26 C 3.311765 2.515200 1.525465 2.537184 2.999010 27 C 3.726350 3.582284 2.535855 3.621213 3.663816 28 C 4.387827 4.717550 3.805882 4.764231 4.654446 29 C 4.697797 5.074805 4.347837 5.118541 5.095035 30 C 4.370281 4.385465 3.844169 4.417124 4.637815 31 C 3.680518 3.103679 2.557369 3.122409 3.617490 32 H 3.130247 4.461069 5.222077 6.632729 7.633728 33 H 1.080404 2.863026 3.589612 4.877038 5.918825 34 H 4.372593 2.656768 1.930886 2.491873 3.088195 35 H 4.918777 2.740787 2.164121 1.091901 2.153851 36 H 8.159123 5.768804 5.885700 4.952570 5.662796 37 H 8.603295 6.548619 6.813783 6.306284 7.047976 38 H 10.065403 8.330703 8.550132 8.270623 8.869498 39 H 8.601469 7.280869 6.943109 7.076741 7.226822 40 H 6.842842 5.148957 4.636370 4.618220 4.802259 41 H 4.011839 3.827208 2.732014 3.865215 3.817210 42 H 5.528076 6.121649 5.430623 6.168660 6.058335 43 H 5.016725 5.061875 4.689568 5.088413 5.348848 44 H 2.727285 1.089852 2.184439 2.817566 4.228836 45 H 3.299552 1.089373 2.176968 2.735077 4.180678 46 H 6.067401 4.219746 2.781302 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245269 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402728 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398056 26 C 3.869733 6.254627 5.764736 10.297671 6.772066 27 C 4.878536 7.245948 6.567122 10.543409 7.385565 28 C 6.128154 8.532917 7.915705 11.880046 8.763038 29 C 6.575906 8.988721 8.556738 12.921617 9.554519 30 C 5.869213 8.216302 7.963636 12.731315 9.095978 31 C 4.530115 6.858610 6.612029 11.486150 7.766587 32 H 6.769395 7.957504 7.055225 8.848926 7.132056 33 H 5.741948 7.651911 7.229654 11.266969 8.081212 34 H 2.453671 4.203963 3.189466 7.101991 3.792254 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644828 2.671891 3.401659 39 H 6.183450 5.870700 4.631868 2.673202 3.401298 40 H 3.782028 4.021511 2.685944 4.591382 2.147494 41 H 4.901565 7.150111 6.297526 9.789718 6.929752 42 H 7.639268 10.054107 9.632432 13.940124 10.624543 43 H 6.509127 8.770633 8.658554 13.618183 9.865808 44 H 3.392234 5.164236 5.014754 9.866620 6.127700 45 H 2.565421 3.951444 3.545409 8.112945 4.480143 46 H 2.769608 4.794691 4.199917 8.596329 5.102756 47 H 2.685560 4.465643 4.390920 9.442420 5.585124 48 H 3.436812 5.699335 5.407596 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076676 9.033578 7.932789 6.724829 27 C 8.709868 9.618342 9.377315 8.163372 7.079397 28 C 10.090002 11.000049 10.736934 9.502254 8.441020 29 C 10.843793 11.852822 11.716163 10.536996 9.395257 30 C 10.318874 11.426596 11.451797 10.367493 9.138372 31 C 8.964745 10.095004 10.179224 9.145865 7.886337 32 H 7.897572 8.335286 8.060468 7.304321 6.809271 33 H 9.087462 10.043653 10.099956 9.205132 8.157504 34 H 5.115467 6.004637 5.847293 4.733863 3.548324 35 H 6.797512 8.066115 8.394966 7.543244 6.170640 36 H 2.929032 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067197 8.694533 7.427783 6.444701 42 H 11.920669 12.919047 12.754170 11.554666 10.434256 43 H 11.041202 12.201030 12.310002 11.272540 10.010953 44 H 7.082602 8.235384 8.546618 7.776914 6.547528 45 H 5.411776 6.506781 6.803257 6.090285 4.907030 46 H 6.456050 7.444774 7.324453 6.170506 4.939499 47 H 6.779980 7.937467 8.092206 7.129670 5.816559 48 H 7.837407 8.941974 8.944481 7.836970 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631290 6.456314 7.219603 7.227897 33 H 3.152488 3.658006 4.063048 4.065639 3.606331 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308864 8.321404 9.603042 10.028559 9.212134 37 H 8.334632 9.148350 10.513978 11.153653 10.504653 38 H 10.052113 10.639389 12.022764 12.845441 12.372768 39 H 8.157771 8.204715 9.491515 10.619044 10.590739 40 H 5.910539 6.148727 7.488531 8.492643 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980722 4.912100 4.966474 4.032632 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009142 4.725439 5.636446 5.960557 5.409209 48 H 2.672752 3.194920 3.929407 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486594 0.000000 33 H 3.113527 4.160248 0.000000 34 H 4.435658 4.990300 4.953286 0.000000 35 H 2.825547 7.126418 4.792961 3.492463 0.000000 36 H 7.857274 8.765715 8.580916 5.244060 5.209954 37 H 9.128955 8.358027 9.264605 5.643356 6.806754 38 H 11.025916 9.087099 10.880703 7.026854 8.932868 39 H 9.444506 7.352835 9.477950 5.018011 8.082227 40 H 7.134402 6.450981 7.574969 2.764750 5.631657 41 H 3.363251 5.289468 4.212884 3.180144 4.519882 42 H 3.383837 8.000966 4.830040 6.932881 6.050258 43 H 2.132238 8.015217 4.114573 6.555060 4.560113 44 H 2.794210 5.157315 2.689427 3.641586 2.568128 45 H 4.096457 4.594617 3.789565 2.556011 3.026349 46 H 4.243849 7.403127 6.244644 2.663194 3.059891 47 H 4.431885 8.588540 6.842324 3.894754 2.516293 48 H 3.073289 7.889847 5.746774 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822774 10.110543 7.366440 5.468144 42 H 11.089903 12.235969 13.916808 11.595880 9.511473 43 H 9.717341 11.142981 13.115243 11.548803 9.243343 44 H 6.059928 7.092756 9.040059 8.291433 6.109550 45 H 4.859932 5.513374 7.323171 6.660666 4.598773 46 H 5.802604 6.887154 8.469308 6.397194 4.059781 47 H 5.352929 6.961951 8.866389 7.548833 5.158645 48 H 6.692605 8.111357 9.929699 8.104577 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965370 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491024 6.391104 6.054256 4.763604 4.407405 47 H 4.894165 6.874334 5.987932 4.915780 4.826605 48 H 3.557143 5.135884 4.550702 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797729397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000014 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000063 0.000000113 -0.000000112 2 9 0.000000283 0.000000575 0.000000344 3 9 0.000000241 0.000000675 0.000000137 4 8 0.000000136 0.000000025 0.000000129 5 7 -0.000000115 -0.000000003 0.000000428 6 7 0.000000364 -0.000000263 0.000000416 7 7 0.000000400 -0.000000041 0.000000821 8 7 -0.000000107 -0.000000175 -0.000000378 9 7 -0.000000445 -0.000001286 -0.000000548 10 6 0.000000313 -0.000000151 0.000000511 11 6 0.000000450 0.000000037 0.000000507 12 6 0.000000240 0.000000086 0.000000242 13 6 0.000000032 0.000000208 0.000000286 14 6 -0.000000111 0.000000464 -0.000000074 15 6 -0.000000186 0.000000401 -0.000000264 16 6 -0.000000196 0.000000149 -0.000000257 17 6 -0.000000185 -0.000000170 -0.000000359 18 6 -0.000000273 -0.000000277 0.000000007 19 6 -0.000000393 -0.000001139 -0.000000567 20 6 -0.000000309 -0.000000433 -0.000000246 21 6 -0.000000320 -0.000000654 -0.000000308 22 6 -0.000000369 -0.000000837 -0.000000306 23 6 -0.000000373 -0.000000896 -0.000000405 24 6 -0.000000306 -0.000000760 -0.000000602 25 6 -0.000000077 -0.000000592 -0.000000467 26 6 0.000000071 0.000000459 0.000000074 27 6 0.000000173 0.000000460 0.000000059 28 6 0.000000167 0.000000703 0.000000262 29 6 0.000000216 0.000000825 0.000000286 30 6 0.000000319 0.000000819 0.000000315 31 6 0.000000171 0.000000639 0.000000288 32 1 0.000000225 -0.000000423 0.000000570 33 1 0.000000369 0.000000314 0.000000628 34 1 -0.000000012 0.000000048 -0.000000154 35 1 0.000000090 0.000000375 0.000000040 36 1 -0.000000133 -0.000000259 -0.000000308 37 1 -0.000000163 -0.000000645 -0.000000302 38 1 -0.000000322 -0.000000978 -0.000000399 39 1 -0.000000339 -0.000000768 -0.000000501 40 1 -0.000000256 -0.000000400 -0.000000349 41 1 0.000000069 0.000000343 0.000000075 42 1 0.000000331 0.000000995 0.000000369 43 1 0.000000328 0.000000945 0.000000469 44 1 0.000000179 0.000000138 0.000000378 45 1 0.000000064 -0.000000078 0.000000201 46 1 -0.000000074 0.000000324 -0.000000330 47 1 -0.000000066 0.000000517 -0.000000389 48 1 -0.000000035 0.000000590 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000417 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 0.000000087 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= 2.09D-11 DEPred=-1.69D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00277 0.00366 0.00437 0.00746 0.00790 Eigenvalues --- 0.00985 0.01178 0.01289 0.01654 0.01687 Eigenvalues --- 0.01833 0.01954 0.02045 0.02125 0.02154 Eigenvalues --- 0.02177 0.02192 0.02214 0.02228 0.02236 Eigenvalues --- 0.02241 0.02256 0.02263 0.02273 0.02275 Eigenvalues --- 0.02291 0.02302 0.02325 0.02396 0.02504 Eigenvalues --- 0.02649 0.02760 0.03097 0.03248 0.04488 Eigenvalues --- 0.04750 0.05098 0.05226 0.05333 0.05511 Eigenvalues --- 0.05619 0.05873 0.06119 0.06735 0.07009 Eigenvalues --- 0.07877 0.08435 0.08777 0.09468 0.12517 Eigenvalues --- 0.14834 0.15570 0.15764 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16050 0.16355 0.17443 0.18155 Eigenvalues --- 0.19177 0.19197 0.21361 0.21998 0.22106 Eigenvalues --- 0.22910 0.23121 0.23507 0.23652 0.23804 Eigenvalues --- 0.24166 0.24602 0.24899 0.24978 0.25090 Eigenvalues --- 0.25225 0.25504 0.25945 0.26449 0.26880 Eigenvalues --- 0.28705 0.29555 0.30227 0.30503 0.31866 Eigenvalues --- 0.33206 0.33419 0.34314 0.34560 0.34681 Eigenvalues --- 0.34735 0.34980 0.35034 0.35471 0.35530 Eigenvalues --- 0.35550 0.35573 0.35602 0.35611 0.35758 Eigenvalues --- 0.35993 0.36017 0.36249 0.36398 0.38704 Eigenvalues --- 0.39364 0.40231 0.41168 0.42448 0.42828 Eigenvalues --- 0.43401 0.43637 0.46064 0.46111 0.46320 Eigenvalues --- 0.47193 0.47385 0.47621 0.47946 0.48271 Eigenvalues --- 0.48530 0.49425 0.50584 0.51267 0.52518 Eigenvalues --- 0.52918 0.53830 0.55540 0.57636 0.60612 Eigenvalues --- 0.65403 0.66921 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.38726870D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77300776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 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D66 1.36355 -0.00000 0.00000 -0.00001 -0.00001 1.36355 D67 0.32285 -0.00000 0.00000 -0.00001 -0.00001 0.32284 D68 -2.84945 0.00000 0.00000 -0.00001 -0.00001 -2.84946 D69 -0.01237 0.00000 0.00000 -0.00000 -0.00000 -0.01238 D70 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D71 3.10626 0.00000 0.00000 -0.00000 -0.00000 3.10626 D72 -0.02157 -0.00000 0.00000 -0.00000 -0.00000 -0.02157 D73 2.84609 -0.00000 0.00000 -0.00002 -0.00002 2.84606 D74 -0.29785 -0.00000 0.00000 -0.00002 -0.00002 -0.29788 D75 -0.30996 -0.00000 0.00000 -0.00002 -0.00002 -0.30998 D76 2.82929 -0.00000 0.00000 -0.00002 -0.00002 2.82927 D77 3.12836 0.00000 0.00000 0.00000 0.00000 3.12836 D78 -0.03136 -0.00000 0.00000 0.00000 0.00000 -0.03136 D79 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D80 3.11256 -0.00000 0.00000 -0.00000 -0.00000 3.11256 D81 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13153 D82 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 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-0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.346170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927246 6.670264 2 9 0 -1.999787 10.813989 2.821648 3 9 0 2.357982 9.390887 -0.063539 4 8 0 1.085908 8.421953 4.459193 5 7 0 1.126915 11.191996 5.092808 6 7 0 2.131383 10.913673 5.954376 7 7 0 2.718925 12.602272 4.577042 8 7 0 -0.490010 7.382028 6.489523 9 7 0 3.765263 4.253803 11.995098 10 6 0 3.058261 11.782535 5.605735 11 6 0 1.499077 12.197922 4.282354 12 6 0 -0.103101 10.428063 5.111495 13 6 0 -0.055688 9.191847 4.174603 14 6 0 -1.349059 8.335748 4.370738 15 6 0 -1.361817 7.112862 3.442848 16 6 0 -1.474887 7.878233 5.800901 17 6 0 -2.192349 7.232023 8.032909 18 6 0 -0.872893 7.015623 7.765415 19 6 0 2.983664 4.723262 11.282514 20 6 0 0.122262 6.433588 8.683373 21 6 0 -0.113949 6.374970 10.060926 22 6 0 0.817863 5.813102 10.915499 23 6 0 2.013645 5.304257 10.400054 24 6 0 2.264813 5.365312 9.026983 25 6 0 1.323975 5.926351 8.180224 26 6 0 0.064270 9.651575 2.725014 27 6 0 1.173748 9.302390 1.959466 28 6 0 1.274966 9.743802 0.651897 29 6 0 0.308088 10.531857 0.054441 30 6 0 -0.803979 10.887758 0.806877 31 6 0 -0.902310 10.445335 2.112532 32 1 0 4.010755 11.832208 6.114341 33 1 0 0.857174 12.599574 3.511700 34 1 0 0.928655 7.988714 5.319968 35 1 0 -2.207877 8.968103 4.136633 36 1 0 -2.742472 7.007102 8.933748 37 1 0 -1.027051 6.786701 10.475318 38 1 0 0.628492 5.773600 11.981771 39 1 0 3.192740 4.971381 8.629077 40 1 0 1.513653 5.968893 7.114990 41 1 0 1.952158 8.688738 2.391532 42 1 0 0.426742 10.856180 -0.972136 43 1 0 -1.595487 11.502524 0.395472 44 1 0 -0.928333 11.083138 4.832843 45 1 0 -0.246578 10.104529 6.141773 46 1 0 -0.475969 6.499780 3.616234 47 1 0 -2.249462 6.504241 3.627327 48 1 0 -1.371534 7.421342 2.396161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651219 4.233781 4.797094 0.000000 5 N 5.475587 3.882953 5.598878 2.841881 0.000000 6 N 5.959705 5.185604 6.211725 3.088246 1.352301 7 N 7.659717 5.342809 5.654934 4.489511 2.188467 8 N 2.551626 5.245102 7.422210 2.772580 4.368194 9 N 9.343159 12.665861 13.182595 9.018996 10.136124 10 C 7.239511 5.854320 6.192822 4.061803 2.083729 11 C 6.630867 4.036209 5.244421 3.802620 1.344332 12 C 4.115608 2.998292 5.823542 2.421511 1.448061 13 C 4.044331 2.870775 4.881318 1.406047 2.498449 14 C 2.846420 2.994128 5.875226 2.438097 3.848374 15 C 3.699391 3.806735 5.596521 2.956016 5.055243 16 C 1.735502 4.215463 7.167333 2.941680 4.272212 17 C 1.718857 6.326516 9.535129 4.993430 5.945006 18 C 2.540488 6.335479 8.796189 4.092159 5.346414 19 C 8.188875 11.554998 12.284589 7.989963 9.143549 20 C 3.985441 7.619109 9.500133 4.767169 6.045157 21 C 4.700884 8.698760 10.849470 6.083519 7.030340 22 C 6.073394 9.922622 11.649540 6.968632 7.932953 23 C 6.759393 10.192988 11.238589 6.773075 7.976128 24 C 6.291683 9.294142 9.942411 5.621173 7.121994 25 C 4.977408 7.978140 9.001767 4.486733 6.107207 26 C 5.270904 2.370838 3.620097 2.358620 3.018039 27 C 6.426839 3.619339 2.345802 2.651702 3.659322 28 C 7.588976 4.071502 1.345110 4.034666 4.673422 29 C 7.831941 3.614321 2.348999 4.945558 5.146980 30 C 6.918255 2.344078 3.605030 4.794923 4.710639 31 C 5.604862 1.357647 4.059144 3.681562 3.682024 32 H 8.023375 6.928579 6.845284 4.787910 3.125689 33 H 6.819202 3.438999 5.032935 4.289823 2.133997 34 H 4.132134 4.774887 5.743798 0.976400 3.217440 35 H 2.844803 2.275914 6.218301 3.354302 4.120778 36 H 2.454511 7.238904 10.613587 6.056396 6.873014 37 H 4.424731 8.703099 11.371357 6.582735 7.281319 38 H 6.770797 10.780594 12.695093 7.988252 8.778681 39 H 7.115421 9.737794 9.787258 5.808022 7.447742 40 H 4.918456 7.365595 7.997138 3.640567 5.614230 41 H 6.570813 4.507722 2.585552 2.257607 3.774151 42 H 8.863666 4.503623 2.588884 5.988264 6.114455 43 H 7.352676 2.554186 4.505509 5.761391 5.438094 44 H 4.186801 2.294637 6.134993 3.358376 2.074483 45 H 3.531345 3.821034 6.767490 2.727206 2.041910 46 H 4.197099 4.643897 5.470878 2.616254 5.173625 47 H 3.436929 4.391512 6.571434 3.936281 5.960084 48 H 4.593329 3.476462 4.882471 3.361003 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430644 6.419175 0.000000 9 N 9.138586 11.216921 7.629187 0.000000 10 C 1.317411 1.358429 5.721518 9.899778 0.000000 11 C 2.201082 1.318472 5.658701 11.301816 2.086848 12 C 2.437045 3.602312 3.365560 10.023459 3.474633 13 C 3.303871 4.414911 2.970343 10.007202 4.296101 14 C 4.611625 5.898668 2.477256 10.047359 5.729749 15 C 5.740766 6.933432 3.180366 10.373146 6.783879 16 C 4.716211 6.434473 1.300156 8.886155 5.985908 17 C 6.047273 8.056253 2.302716 7.749960 7.359840 18 C 5.244076 7.367328 1.381575 6.857869 6.545352 19 C 8.211981 10.349505 6.489084 1.157180 9.058958 20 C 5.617397 7.852215 2.467264 5.384278 6.833972 21 C 6.519593 8.767979 3.729679 4.825832 7.691124 22 C 7.235600 9.480660 4.874558 3.504870 8.297415 23 C 7.158454 9.363008 5.087010 2.591484 8.126795 24 C 6.343740 8.507749 4.253810 3.506638 7.315412 25 C 5.520841 7.713412 2.875414 4.828102 6.628018 26 C 4.036660 4.379933 4.430530 11.347588 4.669424 27 C 4.412778 4.486480 5.193968 11.529011 4.795601 28 C 5.497120 5.065830 6.539954 12.845617 5.645979 29 C 6.187037 5.527448 7.208930 13.926425 6.320168 30 C 5.925688 5.437330 6.684400 13.786357 6.224674 31 C 4.917561 4.882575 5.358348 12.561306 5.447632 32 H 2.097935 2.150607 6.340485 9.595614 1.080922 33 H 3.229944 2.145012 6.156714 12.250589 3.146001 34 H 3.225588 5.004191 1.936114 8.158019 4.360041 35 H 5.091033 6.137958 3.317046 10.938853 6.149106 36 H 6.920435 8.950624 3.344905 7.700853 8.217599 37 H 6.888144 9.090812 4.065635 5.629527 8.084613 38 H 8.062786 10.287404 5.831198 3.485584 9.092024 39 H 6.602373 8.652975 4.894032 3.488954 7.453220 40 H 5.116587 7.203859 2.530380 5.641519 6.201781 41 H 4.204322 4.547542 4.946232 10.732404 4.596319 42 H 7.133420 6.252705 8.281699 14.929376 7.145028 43 H 6.718461 6.108119 7.438953 14.691253 6.991610 44 H 3.263192 3.959254 4.078595 10.952971 4.120613 45 H 2.518836 4.181066 2.755395 9.197134 3.744997 46 H 5.634505 6.954920 3.005719 9.655974 6.660059 47 H 6.637021 7.922930 3.472513 10.548032 7.742506 48 H 6.093251 6.951988 4.187391 11.338412 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799591 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459868 2.976359 2.526768 1.506824 2.481732 17 C 7.235568 4.807733 4.826257 3.916739 4.666117 18 C 6.679384 4.390970 4.277582 3.673322 4.351217 19 C 10.347791 8.952897 8.929072 8.921614 9.276517 20 C 7.381878 5.363295 5.288541 4.937794 5.488807 21 C 8.360653 6.397230 6.525871 6.143972 6.775000 22 C 9.231933 7.472115 7.590697 7.341198 7.891825 23 C 9.231124 7.661779 7.625728 7.539918 7.941506 24 C 8.353587 6.824187 6.600962 6.600317 6.883963 25 C 7.386247 5.631967 5.349012 5.240466 5.573511 26 C 3.311776 2.515201 1.525466 2.537184 2.999012 27 C 3.726360 3.582286 2.535856 3.621213 3.663815 28 C 4.387841 4.717551 3.805883 4.764231 4.654446 29 C 4.697817 5.074805 4.347838 5.118540 5.095037 30 C 4.370302 4.385463 3.844169 4.417123 4.637819 31 C 3.680537 3.103677 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222073 6.632721 7.633717 33 H 1.080404 2.863029 3.589619 4.877051 5.918841 34 H 4.372580 2.656766 1.930886 2.491876 3.088196 35 H 4.918788 2.740789 2.164122 1.091901 2.153851 36 H 8.159094 5.768785 5.885693 4.952571 5.662807 37 H 8.603223 6.548573 6.813758 6.306278 7.047985 38 H 10.065329 8.330663 8.550110 8.270618 8.869508 39 H 8.601475 7.280888 6.943123 7.076747 7.226818 40 H 6.842867 5.148989 4.636393 4.618229 4.802252 41 H 4.011840 3.827210 2.732015 3.865215 3.817208 42 H 5.528096 6.121649 5.430623 6.168659 6.058338 43 H 5.016748 5.061872 4.689567 5.088412 5.348853 44 H 2.727289 1.089852 2.184439 2.817571 4.228840 45 H 3.299552 1.089373 2.176967 2.735071 4.180673 46 H 6.067400 4.219744 2.781301 2.168488 1.091173 47 H 6.848256 4.712324 3.512176 2.172051 1.091955 48 H 5.883354 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598129 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973323 4.402731 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541457 4.933467 3.763015 2.452834 2.418638 25 C 4.159886 3.753801 2.486928 3.718359 1.398057 26 C 3.869732 6.254623 5.764733 10.297666 6.772063 27 C 4.878536 7.245947 6.567121 10.543407 7.385565 28 C 6.128154 8.532915 7.915705 11.880046 8.763038 29 C 6.575905 8.988718 8.556736 12.921614 9.554517 30 C 5.869211 8.216296 7.963632 12.731309 9.095974 31 C 4.530112 6.858603 6.612024 11.486143 7.766582 32 H 6.769375 7.957457 7.055179 8.848845 7.131999 33 H 5.741953 7.651898 7.229643 11.266935 8.081193 34 H 2.453674 4.203962 3.189465 7.101985 3.792252 35 H 2.120112 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597065 2.932287 37 H 4.821014 2.742553 2.723922 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671892 3.401659 39 H 6.183455 5.870699 4.631869 2.673202 3.401299 40 H 3.782034 4.021507 2.685944 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789718 6.929753 42 H 7.639267 10.054103 9.632431 13.940122 10.624541 43 H 6.509123 8.770625 8.658549 13.618175 9.865803 44 H 3.392238 5.164228 5.014751 9.866611 6.127695 45 H 2.565410 3.951419 3.545394 8.112935 4.480131 46 H 2.769610 4.794701 4.199922 8.596332 5.102760 47 H 2.685562 4.465656 4.390925 9.442424 5.585129 48 H 3.436813 5.699342 5.407599 10.257420 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036386 9.076663 9.033574 7.932796 6.724839 27 C 8.709857 9.618332 9.377314 8.163382 7.079409 28 C 10.089992 11.000039 10.736934 9.502265 8.441032 29 C 10.843780 11.852810 11.716161 10.537006 9.395268 30 C 10.318858 11.426581 11.451792 10.367500 9.138380 31 C 8.964728 10.094989 10.179218 9.145870 7.886345 32 H 7.897479 8.335186 8.060393 7.304283 6.809244 33 H 9.087417 10.043605 10.099926 9.205127 8.157507 34 H 5.115455 6.004625 5.847289 4.733870 3.548335 35 H 6.797508 8.066111 8.394966 7.543248 6.170645 36 H 2.929037 4.246052 5.260265 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396320 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272964 9.067189 8.694534 7.427795 6.444715 42 H 11.920657 12.919036 12.754169 11.554676 10.434267 43 H 11.041185 12.201014 12.309996 11.272545 10.010960 44 H 7.082579 8.235362 8.546610 7.776923 6.547542 45 H 5.411743 6.506753 6.803247 6.090296 4.907045 46 H 6.456059 7.444783 7.324457 6.170504 4.939496 47 H 6.779995 7.937481 8.092210 7.129665 5.816552 48 H 7.837413 8.941980 8.944483 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640695 5.631303 6.456335 7.219629 7.227920 33 H 3.152502 3.658015 4.063060 4.065660 3.606357 34 H 3.200945 3.616461 4.999115 5.880345 5.636885 35 H 2.760880 4.035740 4.987514 5.043779 4.091856 36 H 7.308858 8.321403 9.603040 10.028555 9.212127 37 H 8.334608 9.148331 10.513959 11.153631 10.504628 38 H 10.052093 10.639373 12.022748 12.845422 12.372746 39 H 8.157787 8.204734 9.491535 10.619062 10.590755 40 H 5.910562 6.148753 7.488556 8.492666 8.328202 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980718 4.912093 4.966465 4.032623 45 H 3.460641 4.489148 5.708236 6.127469 5.420818 46 H 3.319629 3.649804 4.730406 5.436796 5.220578 47 H 4.009144 4.725438 5.636446 5.960559 5.409213 48 H 2.672755 3.194919 3.929407 4.240293 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486609 0.000000 33 H 3.113552 4.160248 0.000000 34 H 4.435658 4.990273 4.953280 0.000000 35 H 2.825545 7.126417 4.792981 3.492466 0.000000 36 H 7.857266 8.765660 8.580898 5.244058 5.209954 37 H 9.128929 8.357916 9.264545 5.643337 6.806746 38 H 11.025893 9.086978 10.880640 7.026837 8.932862 39 H 9.444520 7.352822 9.477961 5.018025 8.082234 40 H 7.134423 6.450991 7.574998 2.764779 5.631665 41 H 3.363251 5.289474 4.212886 3.180147 4.519880 42 H 3.383837 8.000996 4.830060 6.932882 6.050255 43 H 2.132238 8.015241 4.114601 6.555060 4.560109 44 H 2.794202 5.157318 2.689430 3.641587 2.568135 45 H 4.096451 4.594618 3.789566 2.556014 3.026342 46 H 4.243852 7.403109 6.244653 2.663194 3.059892 47 H 4.431889 8.588526 6.842342 3.894755 2.516294 48 H 3.073296 7.889844 5.746795 3.763167 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.709074 2.456948 0.000000 39 H 6.282017 4.950821 4.296450 0.000000 40 H 4.743454 4.291362 4.950475 2.471199 0.000000 41 H 8.226059 8.822757 10.110529 7.366461 5.468172 42 H 11.089899 12.235947 13.916789 11.595900 9.511496 43 H 9.717332 11.142953 13.115219 11.548817 9.243362 44 H 6.059917 7.092718 9.040026 8.291454 6.109582 45 H 4.859904 5.513323 7.323132 6.660690 4.598809 46 H 5.802617 6.887166 8.469320 6.397189 4.059770 47 H 5.352946 6.961972 8.866408 7.548822 5.158626 48 H 6.692616 8.111363 9.929706 8.104575 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471061 5.965361 4.506799 0.000000 45 H 4.572003 7.185127 6.065799 1.770809 0.000000 46 H 3.491022 6.391107 6.054260 4.763606 4.407400 47 H 4.894162 6.874336 5.987938 4.915786 4.826598 48 H 3.557140 5.135887 4.550709 4.420701 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724362 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803920041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000022 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2340 2287. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000111 0.000000044 -0.000000212 2 9 0.000000168 0.000000657 0.000000233 3 9 0.000000154 0.000000708 0.000000192 4 8 -0.000000139 0.000000272 -0.000000336 5 7 0.000000800 -0.000000146 0.000000132 6 7 -0.000000102 -0.000000103 0.000000561 7 7 0.000000386 -0.000000144 0.000000433 8 7 -0.000000158 -0.000000018 0.000000091 9 7 -0.000000496 -0.000001338 -0.000000656 10 6 0.000000113 -0.000000349 0.000000530 11 6 0.000000041 0.000000334 0.000000911 12 6 0.000000003 -0.000000037 0.000000464 13 6 0.000000165 0.000000326 -0.000000140 14 6 0.000000123 0.000000145 -0.000000034 15 6 0.000000079 0.000000483 -0.000000248 16 6 0.000000188 0.000000015 0.000000107 17 6 -0.000000068 -0.000000238 -0.000000140 18 6 0.000000018 -0.000000206 -0.000000659 19 6 -0.000000533 -0.000001019 -0.000000549 20 6 -0.000000115 -0.000000533 -0.000000452 21 6 -0.000000166 -0.000000758 -0.000000420 22 6 -0.000000226 -0.000001020 -0.000000584 23 6 -0.000000342 -0.000000915 -0.000000587 24 6 -0.000000342 -0.000000625 -0.000000173 25 6 -0.000000525 -0.000000317 -0.000000233 26 6 0.000000302 0.000000440 0.000000309 27 6 0.000000041 0.000000500 0.000000285 28 6 0.000000135 0.000000621 0.000000184 29 6 0.000000373 0.000000874 0.000000335 30 6 0.000000194 0.000000787 0.000000406 31 6 0.000000326 0.000000591 0.000000272 32 1 0.000000285 -0.000000380 0.000000583 33 1 0.000000373 0.000000153 0.000000619 34 1 -0.000000121 -0.000000197 0.000000149 35 1 0.000000039 0.000000454 -0.000000007 36 1 -0.000000303 -0.000000311 -0.000000263 37 1 -0.000000366 -0.000000720 -0.000000276 38 1 -0.000000401 -0.000001135 -0.000000465 39 1 -0.000000369 -0.000000628 -0.000000488 40 1 -0.000000188 -0.000000261 -0.000000398 41 1 0.000000085 0.000000341 0.000000022 42 1 0.000000277 0.000000978 0.000000346 43 1 0.000000355 0.000000933 0.000000353 44 1 0.000000292 0.000000256 0.000000335 45 1 0.000000238 0.000000002 0.000000296 46 1 -0.000000214 0.000000404 -0.000000312 47 1 -0.000000221 0.000000437 -0.000000338 48 1 -0.000000052 0.000000644 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000713 RMS 0.000000169 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 91 101 156 DE= -1.73D-11 DEPred=-2.35D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.31389098D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561919D-03 Quartic linear search produced a step of -0.30256. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 -0.00000 0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 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2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A77 2.12280 -0.00000 -0.00000 0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D2 3.11370 -0.00000 -0.00000 -0.00000 -0.00001 3.11369 D3 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 D9 3.11610 -0.00000 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D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.909425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927251 6.670267 2 9 0 -1.999797 10.813986 2.821637 3 9 0 2.357973 9.390878 -0.063545 4 8 0 1.085911 8.421973 4.459195 5 7 0 1.126913 11.192005 5.092812 6 7 0 2.131371 10.913677 5.954390 7 7 0 2.718942 12.602261 4.577049 8 7 0 -0.490002 7.382041 6.489529 9 7 0 3.765253 4.253774 11.995094 10 6 0 3.058260 11.782527 5.605751 11 6 0 1.499092 12.197922 4.282355 12 6 0 -0.103108 10.428081 5.111486 13 6 0 -0.055689 9.191860 4.174601 14 6 0 -1.349054 8.335754 4.370742 15 6 0 -1.361805 7.112864 3.442857 16 6 0 -1.474881 7.878242 5.800906 17 6 0 -2.192345 7.232025 8.032911 18 6 0 -0.872887 7.015631 7.765419 19 6 0 2.983657 4.723242 11.282512 20 6 0 0.122266 6.433592 8.683375 21 6 0 -0.113951 6.374959 10.060927 22 6 0 0.817857 5.813083 10.915498 23 6 0 2.013643 5.304247 10.400054 24 6 0 2.264819 5.365318 9.026986 25 6 0 1.323983 5.926364 8.180227 26 6 0 0.064266 9.651580 2.725010 27 6 0 1.173744 9.302393 1.959463 28 6 0 1.274958 9.743795 0.651891 29 6 0 0.308075 10.531842 0.054429 30 6 0 -0.803991 10.887746 0.806864 31 6 0 -0.902318 10.445332 2.112523 32 1 0 4.010751 11.832193 6.114363 33 1 0 0.857199 12.599576 3.511693 34 1 0 0.928662 7.988739 5.319973 35 1 0 -2.207877 8.968102 4.136634 36 1 0 -2.742470 7.007099 8.933748 37 1 0 -1.027057 6.786683 10.475320 38 1 0 0.628480 5.773569 11.981769 39 1 0 3.192748 4.971395 8.629079 40 1 0 1.513666 5.968918 7.114995 41 1 0 1.952156 8.688747 2.391532 42 1 0 0.426727 10.856157 -0.972151 43 1 0 -1.595502 11.502505 0.395456 44 1 0 -0.928330 11.083161 4.832816 45 1 0 -0.246606 10.104555 6.141764 46 1 0 -0.475949 6.499793 3.616240 47 1 0 -2.249441 6.504233 3.627346 48 1 0 -1.371534 7.421339 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714310 5.416610 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475585 3.882969 5.598891 2.841870 0.000000 6 N 5.959689 5.185618 6.211748 3.088233 1.352301 7 N 7.659715 5.342836 5.654944 4.489486 2.188467 8 N 2.551627 5.245108 7.422208 2.772584 4.368187 9 N 9.343157 12.665879 13.182604 9.019010 10.136142 10 C 7.239498 5.854341 6.192843 4.061782 2.083728 11 C 6.630871 4.036236 5.244427 3.802601 1.344331 12 C 4.115612 2.998292 5.823544 2.421512 1.448061 13 C 4.044331 2.870777 4.881317 1.406047 2.498447 14 C 2.846419 2.994132 5.875222 2.438096 3.848372 15 C 3.699389 3.806738 5.596513 2.956015 5.055241 16 C 1.735503 4.215468 7.167330 2.941681 4.272207 17 C 1.718857 6.326523 9.535127 4.993434 5.945006 18 C 2.540488 6.335488 8.796188 4.092164 5.346413 19 C 8.188874 11.555016 12.284597 7.989976 9.143565 20 C 3.985441 7.619119 9.500134 4.767177 6.045159 21 C 4.700883 8.698775 10.849475 6.083530 7.030351 22 C 6.073393 9.922640 11.649548 6.968645 7.932968 23 C 6.759392 10.193003 11.238595 6.773087 7.976139 24 C 6.291682 9.294153 9.942412 5.621181 7.121996 25 C 4.977407 7.978148 9.001765 4.486739 6.107204 26 C 5.270904 2.370839 3.620097 2.358620 3.018048 27 C 6.426836 3.619339 2.345803 2.651700 3.659331 28 C 7.588973 4.071501 1.345110 4.034664 4.673437 29 C 7.831939 3.614321 2.348999 4.945557 5.147000 30 C 6.918255 2.344078 3.605030 4.794922 4.710660 31 C 5.604863 1.357647 4.059144 3.681562 3.682040 32 H 8.023356 6.928599 6.845309 4.787888 3.125689 33 H 6.819216 3.439031 5.032930 4.289805 2.133996 34 H 4.132136 4.774890 5.743796 0.976401 3.217424 35 H 2.844802 2.275918 6.218298 3.354302 4.120782 36 H 2.454511 7.238912 10.613585 6.056401 6.873016 37 H 4.424731 8.703117 11.371364 6.582748 7.281335 38 H 6.770796 10.780615 12.695104 7.988267 8.778702 39 H 7.115420 9.737802 9.787257 5.808028 7.447741 40 H 4.918456 7.365598 7.997131 3.640568 5.614218 41 H 6.570810 4.507722 2.585552 2.257605 3.774154 42 H 8.863664 4.503623 2.588884 5.988262 6.114477 43 H 7.352677 2.554186 4.505509 5.761390 5.438116 44 H 4.186827 2.294633 6.134979 3.358375 2.074481 45 H 3.531335 3.821023 6.767498 2.727219 2.041911 46 H 4.197102 4.643895 5.470859 2.616248 5.173613 47 H 3.436923 4.391521 6.571428 3.936277 5.960081 48 H 4.593323 3.476463 4.882469 3.361009 5.266122 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430624 6.419159 0.000000 9 N 9.138599 11.216924 7.629187 0.000000 10 C 1.317411 1.358429 5.721495 9.899781 0.000000 11 C 2.201082 1.318472 5.658695 11.301828 2.086848 12 C 2.437045 3.602311 3.365569 10.023490 3.474633 13 C 3.303867 4.414904 2.970347 10.007217 4.296094 14 C 4.611614 5.898664 2.477256 10.047360 5.729739 15 C 5.740755 6.933424 3.180363 10.373132 6.783866 16 C 4.716193 6.434464 1.300155 8.886154 5.985891 17 C 6.047258 8.056249 2.302716 7.749958 7.359825 18 C 5.244059 7.367318 1.381575 6.857868 6.545333 19 C 8.211989 10.349505 6.489083 1.157180 9.058956 20 C 5.617386 7.852204 2.467263 5.384277 6.833954 21 C 6.519592 8.767980 3.729679 4.825832 7.691118 22 C 7.235604 9.480664 4.874559 3.504870 8.297414 23 C 7.158456 9.363003 5.087009 2.591483 8.126787 24 C 6.343732 8.507732 4.253809 3.506637 7.315392 25 C 5.520826 7.713391 2.875412 4.828102 6.627992 26 C 4.036671 4.379940 4.430533 11.347602 4.669433 27 C 4.412793 4.486483 5.193968 11.529023 4.795611 28 C 5.497142 5.065846 6.539954 12.845628 5.646001 29 C 6.187063 5.527477 7.208931 13.926439 6.320198 30 C 5.925711 5.437363 6.684403 13.786372 6.224704 31 C 4.917577 4.882597 5.358352 12.561322 5.447652 32 H 2.097935 2.150607 6.340456 9.595608 1.080922 33 H 3.229944 2.145013 6.156715 12.250604 3.146001 34 H 3.225563 5.004160 1.936118 8.158030 4.360009 35 H 5.091029 6.137965 3.317047 10.938856 6.149105 36 H 6.920422 8.950624 3.344906 7.700851 8.217587 37 H 6.888146 9.090822 4.065637 5.629527 8.084613 38 H 8.062796 10.287416 5.831199 3.485584 9.092030 39 H 6.602364 8.652951 4.894031 3.488954 7.453195 40 H 5.116562 7.203825 2.530378 5.641518 6.201745 41 H 4.204331 4.547532 4.946231 10.732414 4.596319 42 H 7.133449 6.252739 8.281699 14.929389 7.145063 43 H 6.718486 6.108160 7.438957 14.691269 6.991644 44 H 3.263192 3.959252 4.078618 10.953012 4.120612 45 H 2.518841 4.181069 2.755407 9.197180 3.745002 46 H 5.634486 6.954897 3.005719 9.655961 6.660034 47 H 6.637006 7.922923 3.472501 10.548001 7.742491 48 H 6.093251 6.951991 4.187390 11.338404 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799592 2.545371 1.563387 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459866 2.976363 2.526769 1.506824 2.481730 17 C 7.235572 4.807745 4.826262 3.916738 4.666111 18 C 6.679383 4.390983 4.277587 3.673321 4.351210 19 C 10.347800 8.952926 8.929085 8.921614 9.276504 20 C 7.381878 5.363313 5.288549 4.937794 5.488798 21 C 8.360664 6.397256 6.525883 6.143973 6.774990 22 C 9.231946 7.472144 7.590711 7.341199 7.891813 23 C 9.231130 7.661805 7.625741 7.539918 7.941494 24 C 8.353582 6.824206 6.600970 6.600316 6.883953 25 C 7.386238 5.631982 5.349018 5.240464 5.573501 26 C 3.311783 2.515201 1.525466 2.537184 2.999010 27 C 3.726361 3.582287 2.535855 3.621210 3.663810 28 C 4.387852 4.717553 3.805883 4.764228 4.654440 29 C 4.697840 5.074806 4.347838 5.118538 5.095032 30 C 4.370331 4.385464 3.844170 4.417123 4.637817 31 C 3.680559 3.103677 2.557370 3.122409 3.617493 32 H 3.130247 4.461069 5.222066 6.632708 7.633700 33 H 1.080404 2.863026 3.589616 4.877058 5.918845 34 H 4.372558 2.656766 1.930886 2.491876 3.088197 35 H 4.918799 2.740789 2.164121 1.091901 2.153851 36 H 8.159102 5.768798 5.885698 4.952570 5.662799 37 H 8.603241 6.548601 6.813771 6.306280 7.047977 38 H 10.065349 8.330696 8.550126 8.270620 8.869496 39 H 8.601464 7.280904 6.943129 7.076745 7.226807 40 H 6.842847 5.148995 4.636394 4.618225 4.802244 41 H 4.011831 3.827211 2.732014 3.865212 3.817202 42 H 5.528122 6.121651 5.430623 6.168657 6.058332 43 H 5.016782 5.061873 4.689568 5.088412 5.348852 44 H 2.727284 1.089852 2.184439 2.817582 4.228847 45 H 3.299553 1.089373 2.176969 2.735063 4.180668 46 H 6.067385 4.219741 2.781296 2.168487 1.091173 47 H 6.848257 4.712324 3.512175 2.172051 1.091955 48 H 5.883361 4.245274 2.833551 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027727 2.501160 3.716937 1.398887 22 C 5.973322 4.402729 3.771967 2.452171 2.418936 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297679 6.772069 27 C 4.878535 7.245947 6.567123 10.543418 7.385569 28 C 6.128153 8.532915 7.915706 11.880056 8.763041 29 C 6.575904 8.988719 8.556738 12.921626 9.554522 30 C 5.869212 8.216299 7.963636 12.731323 9.095981 31 C 4.530115 6.858607 6.612030 11.486157 7.766590 32 H 6.769353 7.957435 7.055153 8.848834 7.131972 33 H 5.741958 7.651911 7.229649 11.266947 8.081199 34 H 2.453675 4.203966 3.189471 7.101996 3.792260 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821016 2.742551 2.723922 4.582049 2.157934 38 H 6.859799 5.067310 4.644828 2.671892 3.401659 39 H 6.183453 5.870698 4.631868 2.673201 3.401298 40 H 3.782032 4.021508 2.685944 4.591381 2.147494 41 H 4.901564 7.150111 6.297527 9.789727 6.929756 42 H 7.639266 10.054104 9.632433 13.940133 10.624545 43 H 6.509125 8.770629 8.658554 13.618190 9.865810 44 H 3.392259 5.164261 5.014782 9.866651 6.127728 45 H 2.565407 3.951426 3.545411 8.112979 4.480159 46 H 2.769612 4.794701 4.199920 8.596321 5.102754 47 H 2.685555 4.465640 4.390908 9.442395 5.585107 48 H 3.436811 5.699335 5.407595 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076676 9.033585 7.932803 6.724843 27 C 8.709865 9.618342 9.377323 8.163387 7.079410 28 C 10.089999 11.000049 10.736942 9.502268 8.441033 29 C 10.843790 11.852821 11.716171 10.537010 9.395269 30 C 10.318870 11.426595 11.451804 10.367507 9.138384 31 C 8.964741 10.095003 10.179231 9.145878 7.886350 32 H 7.897464 8.335176 8.060376 7.304254 6.809209 33 H 9.087434 10.043623 10.099936 9.205125 8.157503 34 H 5.115464 6.004636 5.847299 4.733877 3.548341 35 H 6.797511 8.066115 8.394968 7.543248 6.170644 36 H 2.929035 4.246050 5.260263 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272970 9.067198 8.694541 7.427798 6.444715 42 H 11.920666 12.919047 12.754177 11.554680 10.434268 43 H 11.041198 12.201029 12.310008 11.272552 10.010964 44 H 7.082621 8.235406 8.546648 7.776952 6.547567 45 H 5.411776 6.506792 6.803287 6.090330 4.907073 46 H 6.456053 7.444775 7.324447 6.170495 4.939489 47 H 6.779970 7.937453 8.092183 7.129641 5.816530 48 H 7.837406 8.941973 8.944477 7.836964 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640704 5.631315 6.456360 7.219662 7.227951 33 H 3.152506 3.658010 4.063062 4.065677 3.606385 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760879 4.035738 4.987512 5.043778 4.091857 36 H 7.308862 8.321403 9.603040 10.028556 9.212131 37 H 8.334621 9.148341 10.513969 11.153643 10.504642 38 H 10.052108 10.639386 12.022760 12.845437 12.372763 39 H 8.157792 8.204737 9.491536 10.619065 10.590759 40 H 5.910561 6.148749 7.488551 8.492663 8.328200 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734505 3.980705 4.912079 4.966451 4.032610 45 H 3.460641 4.489154 5.708241 6.127470 5.420814 46 H 3.319621 3.649789 4.730390 5.436783 5.220568 47 H 4.009145 4.725434 5.636442 5.960559 5.409217 48 H 2.672758 3.194920 3.929406 4.240291 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486630 0.000000 33 H 3.113574 4.160248 0.000000 34 H 4.435659 4.990238 4.953261 0.000000 35 H 2.825547 7.126413 4.792999 3.492466 0.000000 36 H 7.857270 8.765641 8.580914 5.244063 5.209954 37 H 9.128945 8.357908 9.264570 5.643348 6.806751 38 H 11.025911 9.086976 10.880665 7.026849 8.932866 39 H 9.444525 7.352787 9.477952 5.018031 8.082233 40 H 7.134423 6.450945 7.574983 2.764781 5.631663 41 H 3.363251 5.289475 4.212870 3.180144 4.519878 42 H 3.383837 8.001035 4.830079 6.932881 6.050254 43 H 2.132238 8.015277 4.114637 6.555060 4.560111 44 H 2.794190 5.157319 2.689423 3.641592 2.568148 45 H 4.096446 4.594624 3.789563 2.556027 3.026327 46 H 4.243846 7.403079 6.244642 2.663193 3.059891 47 H 4.431894 8.588505 6.842353 3.894751 2.516298 48 H 3.073297 7.889841 5.746806 3.763173 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.316823 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282016 4.950821 4.296450 0.000000 40 H 4.743456 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822765 10.110540 7.366463 5.468167 42 H 11.089900 12.235959 13.916804 11.595901 9.511492 43 H 9.717336 11.142969 13.115237 11.548822 9.243361 44 H 6.059952 7.092765 9.040075 8.291477 6.109597 45 H 4.859912 5.513355 7.323173 6.660723 4.598830 46 H 5.802617 6.887162 8.469311 6.397179 4.059764 47 H 5.352929 6.961950 8.866379 7.548798 5.158608 48 H 6.692607 8.111357 9.929698 8.104570 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471051 5.965346 4.506788 0.000000 45 H 4.572014 7.185128 6.065793 1.770809 0.000000 46 H 3.491005 6.391092 6.054252 4.763609 4.407401 47 H 4.894155 6.874336 5.987943 4.915799 4.826590 48 H 3.557142 5.135884 4.550707 4.420704 4.742847 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798834458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000025 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2782 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000000109 -0.000000329 2 9 0.000000252 0.000000612 0.000000338 3 9 0.000000069 0.000000743 0.000000247 4 8 -0.000000291 0.000000148 0.000000192 5 7 0.000000563 -0.000000242 0.000000298 6 7 -0.000000094 -0.000000207 0.000000314 7 7 0.000000270 -0.000000036 0.000000704 8 7 -0.000000068 -0.000000250 -0.000000211 9 7 -0.000000565 -0.000001200 -0.000000699 10 6 0.000000194 -0.000000235 0.000000490 11 6 0.000000451 0.000000290 0.000000725 12 6 0.000000027 0.000000199 0.000000417 13 6 0.000000228 0.000000196 -0.000000166 14 6 -0.000000046 0.000000117 -0.000000020 15 6 -0.000000024 0.000000491 -0.000000323 16 6 -0.000000236 0.000000468 -0.000000222 17 6 -0.000000177 -0.000000091 -0.000000075 18 6 -0.000000196 -0.000000222 -0.000000285 19 6 -0.000000205 -0.000001286 -0.000000296 20 6 -0.000000147 -0.000000553 -0.000000243 21 6 -0.000000305 -0.000000799 -0.000000362 22 6 -0.000000286 -0.000000857 -0.000000478 23 6 -0.000000417 -0.000000843 -0.000000576 24 6 -0.000000310 -0.000000771 -0.000000348 25 6 -0.000000366 -0.000000379 -0.000000380 26 6 0.000000305 0.000000391 0.000000255 27 6 0.000000163 0.000000528 0.000000153 28 6 0.000000313 0.000000572 0.000000119 29 6 0.000000344 0.000000905 0.000000326 30 6 0.000000261 0.000000804 0.000000378 31 6 0.000000148 0.000000583 0.000000286 32 1 0.000000248 -0.000000365 0.000000584 33 1 0.000000328 0.000000159 0.000000581 34 1 -0.000000006 -0.000000153 -0.000000126 35 1 0.000000038 0.000000490 0.000000053 36 1 -0.000000144 -0.000000258 -0.000000315 37 1 -0.000000261 -0.000000625 -0.000000332 38 1 -0.000000314 -0.000001041 -0.000000409 39 1 -0.000000352 -0.000000716 -0.000000481 40 1 -0.000000264 -0.000000312 -0.000000444 41 1 0.000000079 0.000000339 0.000000022 42 1 0.000000293 0.000000985 0.000000362 43 1 0.000000360 0.000000938 0.000000392 44 1 0.000000045 0.000000147 0.000000450 45 1 0.000000401 -0.000000020 0.000000325 46 1 -0.000000197 0.000000357 -0.000000297 47 1 -0.000000191 0.000000471 -0.000000392 48 1 -0.000000021 0.000000636 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000072 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= -3.41D-11 DEPred=-6.91D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.77202582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561916D-03 Skip linear search -- no minimum in search direction. 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 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.451109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927252 6.670270 2 9 0 -1.999779 10.813994 2.821651 3 9 0 2.357986 9.390875 -0.063533 4 8 0 1.085907 8.421948 4.459197 5 7 0 1.126920 11.192002 5.092794 6 7 0 2.131400 10.913688 5.954350 7 7 0 2.718909 12.602294 4.577010 8 7 0 -0.490011 7.382031 6.489530 9 7 0 3.765258 4.253786 11.995096 10 6 0 3.058265 11.782558 5.605697 11 6 0 1.499061 12.197934 4.282338 12 6 0 -0.103093 10.428064 5.111498 13 6 0 -0.055685 9.191847 4.174607 14 6 0 -1.349058 8.335752 4.370745 15 6 0 -1.361821 7.112865 3.442856 16 6 0 -1.474887 7.878239 5.800908 17 6 0 -2.192352 7.232025 8.032914 18 6 0 -0.872895 7.015624 7.765420 19 6 0 2.983659 4.723247 11.282514 20 6 0 0.122258 6.433585 8.683377 21 6 0 -0.113962 6.374942 10.060928 22 6 0 0.817849 5.813069 10.915498 23 6 0 2.013640 5.304246 10.400055 24 6 0 2.264819 5.365326 9.026988 25 6 0 1.323981 5.926369 8.180229 26 6 0 0.064274 9.651573 2.725019 27 6 0 1.173751 9.302383 1.959471 28 6 0 1.274971 9.743794 0.651903 29 6 0 0.308096 10.531852 0.054445 30 6 0 -0.803970 10.887757 0.806879 31 6 0 -0.902304 10.445335 2.112536 32 1 0 4.010766 11.832240 6.114290 33 1 0 0.857144 12.599580 3.511691 34 1 0 0.928652 7.988706 5.319970 35 1 0 -2.207875 8.968109 4.136639 36 1 0 -2.742476 7.007104 8.933752 37 1 0 -1.027072 6.786656 10.475320 38 1 0 0.628470 5.773548 11.981768 39 1 0 3.192753 4.971414 8.629081 40 1 0 1.513666 5.968931 7.114998 41 1 0 1.952159 8.688729 2.391537 42 1 0 0.426751 10.856173 -0.972133 43 1 0 -1.595476 11.502525 0.395473 44 1 0 -0.928330 11.083136 4.832854 45 1 0 -0.246555 10.104532 6.141780 46 1 0 -0.475976 6.499780 3.616244 47 1 0 -2.249468 6.504247 3.627336 48 1 0 -1.371537 7.421344 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651218 4.233781 4.797092 0.000000 5 N 5.475597 3.882941 5.598865 2.841888 0.000000 6 N 5.959727 5.185594 6.211700 3.088253 1.352301 7 N 7.659725 5.342783 5.654920 4.489529 2.188467 8 N 2.551626 5.245104 7.422208 2.772580 4.368205 9 N 9.343159 12.665863 13.182588 9.018995 10.136145 10 C 7.239530 5.854302 6.192795 4.061817 2.083728 11 C 6.630868 4.036184 5.244419 3.802636 1.344331 12 C 4.115611 2.998294 5.823540 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994131 5.875226 2.438095 3.848375 15 C 3.699388 3.806737 5.596522 2.956014 5.055243 16 C 1.735502 4.215465 7.167332 2.941679 4.272219 17 C 1.718857 6.326520 9.535128 4.993431 5.945022 18 C 2.540487 6.335483 8.796188 4.092159 5.346431 19 C 8.188876 11.555001 12.284583 7.989963 9.143571 20 C 3.985441 7.619112 9.500130 4.767170 6.045177 21 C 4.700884 8.698772 10.849474 6.083528 7.030378 22 C 6.073393 9.922633 11.649542 6.968639 7.932989 23 C 6.759393 10.192991 11.238584 6.773075 7.976149 24 C 6.291683 9.294137 9.942398 5.621164 7.121997 25 C 4.977407 7.978135 9.001755 4.486722 6.107207 26 C 5.270904 2.370839 3.620097 2.358619 3.018029 27 C 6.426838 3.619339 2.345802 2.651699 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673409 29 C 7.831942 3.614321 2.348999 4.945556 5.146964 30 C 6.918257 2.344078 3.605030 4.794922 4.710623 31 C 5.604864 1.357647 4.059144 3.681562 3.682010 32 H 8.023400 6.928561 6.845250 4.787925 3.125688 33 H 6.819191 3.438965 5.032946 4.289837 2.133996 34 H 4.132132 4.774889 5.743795 0.976401 3.217457 35 H 2.844803 2.275916 6.218301 3.354302 4.120776 36 H 2.454511 7.238909 10.613586 6.056397 6.873031 37 H 4.424731 8.703118 11.371367 6.582750 7.281369 38 H 6.770797 10.780610 12.695099 7.988263 8.778727 39 H 7.115421 9.737782 9.787238 5.808005 7.447732 40 H 4.918455 7.365580 7.997117 3.640543 5.614210 41 H 6.570812 4.507723 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988262 6.114438 43 H 7.352680 2.554187 4.505509 5.761390 5.438077 44 H 4.186793 2.294642 6.135000 3.358376 2.074482 45 H 3.531360 3.821045 6.767484 2.727202 2.041910 46 H 4.197094 4.643900 5.470880 2.616253 5.173628 47 H 3.436925 4.391514 6.571435 3.936280 5.960085 48 H 4.593326 3.476464 4.882471 3.361000 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430668 6.419194 0.000000 9 N 9.138622 11.216971 7.629186 0.000000 10 C 1.317411 1.358429 5.721544 9.899832 0.000000 11 C 2.201082 1.318472 5.658712 11.301848 2.086848 12 C 2.437045 3.602312 3.365560 10.023461 3.474633 13 C 3.303871 4.414913 2.970343 10.007202 4.296102 14 C 4.611632 5.898668 2.477256 10.047358 5.729754 15 C 5.740771 6.933433 3.180366 10.373141 6.783884 16 C 4.716228 6.434482 1.300156 8.886154 5.985924 17 C 6.047306 8.056274 2.302716 7.749961 7.359872 18 C 5.244108 7.367354 1.381575 6.857869 6.545387 19 C 8.212018 10.349554 6.489083 1.157180 9.059011 20 C 5.617434 7.852250 2.467263 5.384278 6.834015 21 C 6.519651 8.768035 3.729681 4.825832 7.691191 22 C 7.235656 9.480719 4.874559 3.504871 8.297484 23 C 7.158491 9.363053 5.087009 2.591484 8.126846 24 C 6.343755 8.507773 4.253807 3.506637 7.315439 25 C 5.520853 7.713430 2.875409 4.828103 6.628040 26 C 4.036648 4.379922 4.430530 11.347586 4.669410 27 C 4.412760 4.486472 5.193967 11.529007 4.795584 28 C 5.497097 5.065812 6.539953 12.845612 5.645953 29 C 6.187012 5.527418 7.208930 13.926422 6.320135 30 C 5.925666 5.437297 6.684400 13.786356 6.224643 31 C 4.917545 4.882549 5.358349 12.561306 5.447610 32 H 2.097936 2.150607 6.340517 9.595682 1.080922 33 H 3.229944 2.145013 6.156717 12.250614 3.146001 34 H 3.225611 5.004220 1.936112 8.158019 4.360070 35 H 5.091038 6.137951 3.317047 10.938853 6.149105 36 H 6.920470 8.950648 3.344905 7.700857 8.217634 37 H 6.888216 9.090880 4.065639 5.629528 8.084692 38 H 8.062854 10.287476 5.831200 3.485584 9.092105 39 H 6.602370 8.652985 4.894027 3.488954 7.453229 40 H 5.116573 7.203853 2.530372 5.641519 6.201777 41 H 4.204308 4.547547 4.946230 10.732399 4.596311 42 H 7.133393 6.252672 8.281699 14.929372 7.144991 43 H 6.718440 6.108081 7.438955 14.691253 6.991578 44 H 3.263191 3.959250 4.078587 10.952967 4.120610 45 H 2.518837 4.181065 2.755397 9.197129 3.744996 46 H 5.634513 6.954929 3.005717 9.655967 6.660070 47 H 6.637030 7.922931 3.472514 10.548028 7.742513 48 H 6.093249 6.951982 4.187390 11.338406 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976359 2.526767 1.506824 2.481731 17 C 7.235579 4.807738 4.826259 3.916739 4.666113 18 C 6.679399 4.390973 4.277583 3.673321 4.351214 19 C 10.347822 8.952899 8.929072 8.921612 9.276513 20 C 7.381900 5.363298 5.288542 4.937794 5.488804 21 C 8.360692 6.397247 6.525880 6.143974 6.774994 22 C 9.231975 7.472129 7.590705 7.341199 7.891818 23 C 9.231152 7.661781 7.625729 7.539916 7.941501 24 C 8.353599 6.824176 6.600954 6.600313 6.883961 25 C 7.386253 5.631954 5.349003 5.240461 5.573509 26 C 3.311768 2.515200 1.525465 2.537185 2.999012 27 C 3.726359 3.582284 2.535855 3.621213 3.663816 28 C 4.387833 4.717550 3.805882 4.764231 4.654447 29 C 4.697798 5.074804 4.347837 5.118541 5.095039 30 C 4.370278 4.385464 3.844169 4.417125 4.637821 31 C 3.680516 3.103677 2.557369 3.122409 3.617495 32 H 3.130246 4.461069 5.222075 6.632729 7.633724 33 H 1.080404 2.863026 3.589618 4.877041 5.918833 34 H 4.372602 2.656770 1.930886 2.491873 3.088189 35 H 4.918778 2.740790 2.164122 1.091901 2.153851 36 H 8.159106 5.768790 5.885695 4.952570 5.662802 37 H 8.603273 6.548601 6.813774 6.306283 7.047979 38 H 10.065380 8.330685 8.550122 8.270621 8.869500 39 H 8.601475 7.280867 6.943108 7.076740 7.226817 40 H 6.842854 5.148960 4.636372 4.618220 4.802253 41 H 4.011850 3.827209 2.732014 3.865215 3.817208 42 H 5.528077 6.121648 5.430622 6.168660 6.058339 43 H 5.016719 5.061874 4.689567 5.088414 5.348855 44 H 2.727283 1.089853 2.184439 2.817565 4.228836 45 H 3.299550 1.089373 2.176969 2.735079 4.180679 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718028 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434305 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398056 26 C 3.869732 6.254624 5.764734 10.297665 6.772063 27 C 4.878535 7.245947 6.567121 10.543404 7.385564 28 C 6.128154 8.532915 7.915704 11.880042 8.763037 29 C 6.575905 8.988719 8.556737 12.921612 9.554517 30 C 5.869212 8.216299 7.963633 12.731309 9.095975 31 C 4.530113 6.858606 6.612026 11.486143 7.766584 32 H 6.769396 7.957497 7.055222 8.848913 7.132053 33 H 5.741946 7.651897 7.229648 11.266958 8.081205 34 H 2.453671 4.203962 3.189465 7.101986 3.792252 35 H 2.120113 4.265582 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597068 2.932289 37 H 4.821018 2.742549 2.723922 4.582050 2.157934 38 H 6.859801 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021510 2.685943 4.591382 2.147494 41 H 4.901565 7.150111 6.297525 9.789714 6.929751 42 H 7.639267 10.054105 9.632431 13.940119 10.624541 43 H 6.509125 8.770629 8.658552 13.618176 9.865805 44 H 3.392229 5.164222 5.014745 9.866607 6.127690 45 H 2.565419 3.951431 3.545400 8.112931 4.480133 46 H 2.769608 4.794695 4.199917 8.596326 5.102754 47 H 2.685562 4.465651 4.390923 9.442421 5.585126 48 H 3.436812 5.699339 5.407597 10.257415 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036394 9.076669 9.033573 7.932787 6.724829 27 C 8.709863 9.618336 9.377311 8.163371 7.079398 28 C 10.089998 11.000043 10.736931 9.502254 8.441021 29 C 10.843788 11.852815 11.716159 10.536995 9.395258 30 C 10.318867 11.426588 11.451792 10.367492 9.138372 31 C 8.964738 10.094997 10.179219 9.145862 7.886337 32 H 7.897559 8.335270 8.060458 7.304321 6.809275 33 H 9.087445 10.043636 10.099946 9.205132 8.157507 34 H 5.115463 6.004632 5.847289 4.733861 3.548324 35 H 6.797513 8.066114 8.394966 7.543245 6.170641 36 H 2.929034 4.246051 5.260267 5.270401 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272969 9.067193 8.694530 7.427783 6.444703 42 H 11.920664 12.919041 12.754166 11.554666 10.434257 43 H 11.041195 12.201023 12.309997 11.272538 10.010952 44 H 7.082587 8.235368 8.546606 7.776908 6.547524 45 H 5.411760 6.506765 6.803244 6.090279 4.907026 46 H 6.456050 7.444774 7.324450 6.170501 4.939494 47 H 6.779986 7.937472 8.092207 7.129668 5.816555 48 H 7.837408 8.941974 8.944478 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389203 1.382080 32 H 5.640680 5.631283 6.456304 7.219591 7.227886 33 H 3.152497 3.658023 4.063064 4.065649 3.606334 34 H 3.200944 3.616459 4.999112 5.880343 5.636884 35 H 2.760880 4.035740 4.987514 5.043780 4.091858 36 H 7.308860 8.321402 9.603040 10.028556 9.212130 37 H 8.334623 9.148343 10.513971 11.153645 10.504644 38 H 10.052104 10.639381 12.022756 12.845432 12.372758 39 H 8.157771 8.204716 9.491516 10.619045 10.590740 40 H 5.910542 6.148732 7.488536 8.492647 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032631 45 H 3.460641 4.489144 5.708233 6.127470 5.420822 46 H 3.319631 3.649806 4.730408 5.436799 5.220580 47 H 4.009144 4.725438 5.636447 5.960561 5.409214 48 H 2.672754 3.194919 3.929408 4.240295 3.855386 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990304 4.953296 0.000000 35 H 2.825546 7.126419 4.792962 3.492464 0.000000 36 H 7.857268 8.765705 8.580897 5.244058 5.209955 37 H 9.128946 8.358009 9.264582 5.643351 6.806754 38 H 11.025906 9.087077 10.880680 7.026847 8.932867 39 H 9.444505 7.352840 9.477957 5.018010 8.082227 40 H 7.134405 6.450993 7.574981 2.764753 5.631657 41 H 3.363252 5.289462 4.212903 3.180144 4.519880 42 H 3.383837 8.000953 4.830050 6.932880 6.050256 43 H 2.132238 8.015206 4.114570 6.555060 4.560112 44 H 2.794208 5.157316 2.689423 3.641587 2.568130 45 H 4.096457 4.594618 3.789562 2.556013 3.026355 46 H 4.243855 7.403122 6.244654 2.663186 3.059891 47 H 4.431890 8.588537 6.842331 3.894749 2.516293 48 H 3.073297 7.889842 5.746785 3.763160 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822768 10.110537 7.366442 5.468150 42 H 11.089900 12.235961 13.916800 11.595882 9.511478 43 H 9.717336 11.142971 13.115233 11.548803 9.243346 44 H 6.059911 7.092736 9.040039 8.291430 6.109551 45 H 4.859917 5.513354 7.323152 6.660662 4.598775 46 H 5.802611 6.887156 8.469309 6.397188 4.059773 47 H 5.352940 6.961960 8.866396 7.548828 5.158637 48 H 6.692612 8.111359 9.929700 8.104572 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965369 4.506808 0.000000 45 H 4.571997 7.185127 6.065806 1.770810 0.000000 46 H 3.491023 6.391110 6.054263 4.763603 4.407403 47 H 4.894162 6.874338 5.987940 4.915780 4.826607 48 H 3.557139 5.135889 4.550711 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803079705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000007 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000311 0.000000082 -0.000000075 2 9 0.000000203 0.000000557 0.000000306 3 9 0.000000252 0.000000665 0.000000130 4 8 0.000000147 -0.000000022 0.000000139 5 7 -0.000000101 -0.000000129 0.000000313 6 7 0.000000134 0.000000121 0.000000397 7 7 0.000000652 -0.000000117 0.000000650 8 7 -0.000000046 0.000000039 -0.000000093 9 7 -0.000000399 -0.000001414 -0.000000491 10 6 0.000000539 -0.000000252 0.000000788 11 6 -0.000000049 -0.000000128 0.000000582 12 6 0.000000329 0.000000233 0.000000236 13 6 0.000000106 0.000000224 0.000000259 14 6 -0.000000064 0.000000408 -0.000000242 15 6 -0.000000225 0.000000409 -0.000000255 16 6 0.000000021 -0.000000121 -0.000000016 17 6 -0.000000057 -0.000000123 -0.000000325 18 6 -0.000000187 -0.000000371 -0.000000318 19 6 -0.000000574 -0.000000971 -0.000000737 20 6 -0.000000297 -0.000000368 -0.000000367 21 6 -0.000000312 -0.000000634 -0.000000373 22 6 -0.000000364 -0.000000849 -0.000000292 23 6 -0.000000317 -0.000000951 -0.000000368 24 6 -0.000000340 -0.000000679 -0.000000633 25 6 -0.000000092 -0.000000523 -0.000000405 26 6 0.000000144 0.000000500 0.000000051 27 6 0.000000087 0.000000498 0.000000148 28 6 0.000000135 0.000000721 0.000000246 29 6 0.000000193 0.000000811 0.000000305 30 6 0.000000271 0.000000803 0.000000281 31 6 0.000000311 0.000000592 0.000000268 32 1 0.000000272 -0.000000417 0.000000586 33 1 0.000000419 0.000000325 0.000000590 34 1 -0.000000052 0.000000158 -0.000000136 35 1 0.000000116 0.000000407 0.000000081 36 1 -0.000000218 -0.000000309 -0.000000261 37 1 -0.000000202 -0.000000696 -0.000000281 38 1 -0.000000365 -0.000001024 -0.000000417 39 1 -0.000000355 -0.000000773 -0.000000511 40 1 -0.000000245 -0.000000432 -0.000000288 41 1 0.000000062 0.000000371 0.000000090 42 1 0.000000320 0.000000975 0.000000352 43 1 0.000000300 0.000000925 0.000000445 44 1 0.000000277 0.000000153 0.000000430 45 1 0.000000047 -0.000000159 0.000000095 46 1 -0.000000068 0.000000339 -0.000000345 47 1 -0.000000072 0.000000540 -0.000000349 48 1 -0.000000025 0.000000606 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001414 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000093 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.14D-11 DEPred=-3.45D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.66742313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561921D-03 Quartic linear search produced a step of -0.65864. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 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0.00000 -3.12028 D28 0.01262 -0.00000 -0.00000 -0.00000 -0.00000 0.01262 D29 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D30 0.91503 -0.00000 -0.00002 -0.00000 -0.00003 0.91500 D31 3.03146 0.00000 -0.00002 -0.00000 -0.00002 3.03143 D32 -1.13341 -0.00000 -0.00002 -0.00000 -0.00003 -1.13344 D33 3.04278 -0.00000 -0.00002 -0.00000 -0.00003 3.04276 D34 -1.12397 0.00000 -0.00002 -0.00000 -0.00002 -1.12399 D35 0.99434 -0.00000 -0.00002 -0.00000 -0.00003 0.99432 D36 -1.14985 -0.00000 -0.00002 -0.00000 -0.00003 -1.14987 D37 0.96659 0.00000 -0.00002 -0.00000 -0.00002 0.96656 D38 3.08490 -0.00000 -0.00002 -0.00000 -0.00003 3.08487 D39 -1.04973 -0.00000 -0.00000 -0.00001 -0.00001 -1.04974 D40 1.08011 -0.00000 -0.00000 -0.00000 -0.00001 1.08010 D41 -3.13786 -0.00000 -0.00000 -0.00000 -0.00001 -3.13786 D42 3.12195 -0.00000 -0.00000 -0.00000 -0.00001 3.12194 D43 -1.03140 -0.00000 -0.00000 -0.00000 -0.00001 -1.03141 D44 1.03382 -0.00000 -0.00000 -0.00000 -0.00001 1.03381 D45 1.01217 -0.00000 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-0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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 0.000021 0.000004 NO Predicted change in Energy=-3.075741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927247 6.670270 2 9 0 -1.999794 10.813983 2.821635 3 9 0 2.357985 9.390877 -0.063535 4 8 0 1.085908 8.421969 4.459200 5 7 0 1.126913 11.192007 5.092806 6 7 0 2.131370 10.913691 5.954388 7 7 0 2.718935 12.602268 4.577037 8 7 0 -0.490005 7.382041 6.489531 9 7 0 3.765257 4.253770 11.995088 10 6 0 3.058256 11.782543 5.605744 11 6 0 1.499087 12.197921 4.282343 12 6 0 -0.103107 10.428080 5.111489 13 6 0 -0.055690 9.191858 4.174605 14 6 0 -1.349058 8.335756 4.370745 15 6 0 -1.361815 7.112868 3.442857 16 6 0 -1.474884 7.878243 5.800908 17 6 0 -2.192347 7.232023 8.032913 18 6 0 -0.872889 7.015630 7.765420 19 6 0 2.983660 4.723238 11.282507 20 6 0 0.122266 6.433591 8.683375 21 6 0 -0.113949 6.374958 10.060928 22 6 0 0.817860 5.813082 10.915497 23 6 0 2.013645 5.304244 10.400050 24 6 0 2.264818 5.365315 9.026982 25 6 0 1.323981 5.926362 8.180225 26 6 0 0.064268 9.651577 2.725014 27 6 0 1.173749 9.302391 1.959469 28 6 0 1.274967 9.743793 0.651898 29 6 0 0.308086 10.531840 0.054434 30 6 0 -0.803983 10.887743 0.806865 31 6 0 -0.902314 10.445329 2.112524 32 1 0 4.010746 11.832218 6.114358 33 1 0 0.857193 12.599565 3.511677 34 1 0 0.928655 7.988732 5.319976 35 1 0 -2.207878 8.968109 4.136640 36 1 0 -2.742471 7.007095 8.933750 37 1 0 -1.027054 6.786683 10.475321 38 1 0 0.628486 5.773568 11.981768 39 1 0 3.192746 4.971390 8.629074 40 1 0 1.513662 5.968915 7.114993 41 1 0 1.952160 8.688745 2.391540 42 1 0 0.426740 10.856156 -0.972146 43 1 0 -1.595493 11.502501 0.395455 44 1 0 -0.928333 11.083157 4.832824 45 1 0 -0.246595 10.104555 6.141768 46 1 0 -0.475961 6.499794 3.616237 47 1 0 -2.249454 6.504241 3.627346 48 1 0 -1.371545 7.421346 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651218 4.233781 4.797092 0.000000 5 N 5.475592 3.882965 5.598880 2.841874 0.000000 6 N 5.959700 5.185615 6.211740 3.088246 1.352301 7 N 7.659722 5.342826 5.654929 4.489495 2.188467 8 N 2.551626 5.245107 7.422206 2.772579 4.368192 9 N 9.343158 12.665877 13.182590 9.019002 10.136147 10 C 7.239508 5.854335 6.192832 4.061795 2.083728 11 C 6.630877 4.036226 5.244412 3.802606 1.344331 12 C 4.115616 2.998295 5.823541 2.421512 1.448061 13 C 4.044333 2.870777 4.881317 1.406047 2.498447 14 C 2.846419 2.994128 5.875226 2.438096 3.848372 15 C 3.699386 3.806729 5.596519 2.956018 5.055242 16 C 1.735502 4.215467 7.167331 2.941678 4.272211 17 C 1.718857 6.326526 9.535126 4.993430 5.945013 18 C 2.540487 6.335488 8.796185 4.092159 5.346419 19 C 8.188874 11.555014 12.284584 7.989968 9.143570 20 C 3.985441 7.619119 9.500127 4.767170 6.045165 21 C 4.700884 8.698776 10.849468 6.083523 7.030357 22 C 6.073393 9.922640 11.649538 6.968637 7.932973 23 C 6.759392 10.193002 11.238583 6.773079 7.976144 24 C 6.291681 9.294150 9.942400 5.621173 7.122001 25 C 4.977406 7.978146 9.001756 4.486731 6.107209 26 C 5.270907 2.370839 3.620097 2.358619 3.018042 27 C 6.426839 3.619339 2.345802 2.651700 3.659323 28 C 7.588977 4.071502 1.345110 4.034664 4.673426 29 C 7.831944 3.614321 2.348999 4.945557 5.146989 30 C 6.918260 2.344078 3.605030 4.794922 4.710650 31 C 5.604868 1.357647 4.059144 3.681562 3.682034 32 H 8.023369 6.928594 6.845299 4.787904 3.125689 33 H 6.819217 3.439016 5.032910 4.289804 2.133996 34 H 4.132132 4.774889 5.743796 0.976401 3.217434 35 H 2.844803 2.275915 6.218304 3.354302 4.120778 36 H 2.454511 7.238916 10.613585 6.056397 6.873024 37 H 4.424732 8.703119 11.371359 6.582741 7.281340 38 H 6.770797 10.780615 12.695094 7.988259 8.778707 39 H 7.115419 9.737798 9.787244 5.808021 7.447746 40 H 4.918453 7.365594 7.997122 3.640560 5.614223 41 H 6.570812 4.507722 2.585552 2.257605 3.774148 42 H 8.863669 4.503623 2.588884 5.988262 6.114465 43 H 7.352682 2.554187 4.505509 5.761390 5.438108 44 H 4.186825 2.294638 6.134984 3.358375 2.074482 45 H 3.531347 3.821031 6.767493 2.727214 2.041910 46 H 4.197100 4.643887 5.470862 2.616252 5.173618 47 H 3.436918 4.391512 6.571435 3.936279 5.960082 48 H 4.593321 3.476450 4.882478 3.361013 5.266120 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430636 6.419166 0.000000 9 N 9.138609 11.216938 7.629187 0.000000 10 C 1.317411 1.358429 5.721507 9.899797 0.000000 11 C 2.201082 1.318472 5.658697 11.301835 2.086848 12 C 2.437045 3.602312 3.365567 10.023487 3.474633 13 C 3.303872 4.414905 2.970345 10.007212 4.296099 14 C 4.611622 5.898664 2.477256 10.047360 5.729744 15 C 5.740766 6.933426 3.180366 10.373137 6.783876 16 C 4.716203 6.434469 1.300156 8.886155 5.985900 17 C 6.047270 8.056259 2.302716 7.749959 7.359837 18 C 5.244072 7.367327 1.381575 6.857868 6.545346 19 C 8.212001 10.349518 6.489084 1.157180 9.058972 20 C 5.617399 7.852215 2.467263 5.384278 6.833969 21 C 6.519603 8.767992 3.729679 4.825832 7.691132 22 C 7.235615 9.480676 4.874558 3.504871 8.297428 23 C 7.158468 9.363016 5.087009 2.591484 8.126803 24 C 6.343746 8.507745 4.253809 3.506637 7.315410 25 C 5.520841 7.713403 2.875412 4.828102 6.628010 26 C 4.036670 4.379933 4.430531 11.347595 4.669431 27 C 4.412789 4.486474 5.193966 11.529012 4.795606 28 C 5.497135 5.065830 6.539951 12.845617 5.645991 29 C 6.187054 5.527458 7.208929 13.926429 6.320185 30 C 5.925704 5.437346 6.684401 13.786365 6.224692 31 C 4.917573 4.882586 5.358350 12.561317 5.447646 32 H 2.097936 2.150607 6.340472 9.595630 1.080922 33 H 3.229944 2.145013 6.156713 12.250608 3.146001 34 H 3.225584 5.004176 1.936111 8.158025 4.360031 35 H 5.091029 6.137960 3.317046 10.938855 6.149104 36 H 6.920434 8.950634 3.344905 7.700852 8.217600 37 H 6.888154 9.090832 4.065636 5.629528 8.084624 38 H 8.062805 10.287427 5.831198 3.485584 9.092042 39 H 6.602379 8.652965 4.894031 3.488954 7.453215 40 H 5.116578 7.203838 2.530377 5.641519 6.201763 41 H 4.204330 4.547527 4.946228 10.732402 4.596318 42 H 7.133439 6.252718 8.281697 14.929378 7.145048 43 H 6.718478 6.108142 7.438956 14.691264 6.991632 44 H 3.263190 3.959253 4.078611 10.953006 4.120611 45 H 2.518836 4.181067 2.755407 9.197173 3.744997 46 H 5.634502 6.954904 3.005724 9.655967 6.660050 47 H 6.637017 7.922924 3.472506 10.548008 7.742500 48 H 6.093259 6.951989 4.187393 11.338408 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894680 3.919095 2.561955 1.535120 0.000000 16 C 5.459868 2.976363 2.526768 1.506824 2.481731 17 C 7.235579 4.807747 4.826262 3.916739 4.666111 18 C 6.679388 4.390983 4.277585 3.673321 4.351213 19 C 10.347808 8.952923 8.929081 8.921614 9.276508 20 C 7.381884 5.363312 5.288546 4.937794 5.488802 21 C 8.360670 6.397254 6.525880 6.143973 6.774994 22 C 9.231953 7.472142 7.590708 7.341199 7.891817 23 C 9.231137 7.661802 7.625736 7.539918 7.941498 24 C 8.353588 6.824203 6.600966 6.600315 6.883957 25 C 7.386244 5.631979 5.349014 5.240464 5.573505 26 C 3.311774 2.515200 1.525466 2.537184 2.999009 27 C 3.726350 3.582285 2.535855 3.621213 3.663814 28 C 4.387836 4.717551 3.805883 4.764231 4.654443 29 C 4.697821 5.074805 4.347838 5.118540 5.095032 30 C 4.370314 4.385464 3.844169 4.417123 4.637813 31 C 3.680546 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222073 6.632716 7.633714 33 H 1.080404 2.863026 3.589609 4.877048 5.918832 34 H 4.372567 2.656768 1.930886 2.491875 3.088198 35 H 4.918791 2.740786 2.164121 1.091901 2.153851 36 H 8.159109 5.768801 5.885698 4.952571 5.662800 37 H 8.603247 6.548599 6.813769 6.306280 7.047979 38 H 10.065356 8.330693 8.550123 8.270620 8.869500 39 H 8.601470 7.280901 6.943124 7.076744 7.226811 40 H 6.842852 5.148992 4.636389 4.618224 4.802247 41 H 4.011823 3.827209 2.732014 3.865215 3.817210 42 H 5.528102 6.121650 5.430623 6.168659 6.058331 43 H 5.016766 5.061874 4.689567 5.088412 5.348845 44 H 2.727287 1.089852 2.184439 2.817577 4.228843 45 H 3.299553 1.089373 2.176969 2.735068 4.180673 46 H 6.067385 4.219743 2.781296 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883353 4.245273 2.833552 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297673 6.772066 27 C 4.878535 7.245947 6.567120 10.543408 7.385563 28 C 6.128153 8.532915 7.915703 11.880045 8.763036 29 C 6.575905 8.988720 8.556737 12.921617 9.554518 30 C 5.869213 8.216302 7.963635 12.731317 9.095978 31 C 4.530115 6.858609 6.612029 11.486153 7.766588 32 H 6.769365 7.957450 7.055169 8.848857 7.131992 33 H 5.741954 7.651914 7.229650 11.266951 8.081202 34 H 2.453671 4.203960 3.189464 7.101991 3.792253 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821016 2.742552 2.723921 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671891 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782031 4.021507 2.685943 4.591382 2.147494 41 H 4.901565 7.150110 6.297523 9.789716 6.929749 42 H 7.639267 10.054106 9.632431 13.940123 10.624541 43 H 6.509126 8.770632 8.658554 13.618185 9.865808 44 H 3.392253 5.164256 5.014775 9.866645 6.127721 45 H 2.565413 3.951432 3.545412 8.112972 4.480156 46 H 2.769613 4.794702 4.199924 8.596327 5.102759 47 H 2.685556 4.465641 4.390912 9.442401 5.585112 48 H 3.436812 5.699336 5.407597 10.257416 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036394 9.076671 9.033579 7.932797 6.724837 27 C 8.709860 9.618335 9.377314 8.163377 7.079403 28 C 10.089994 11.000041 10.736933 9.502258 8.441025 29 C 10.843786 11.852816 11.716163 10.537001 9.395262 30 C 10.318868 11.426591 11.451798 10.367500 9.138379 31 C 8.964739 10.095000 10.179226 9.145873 7.886345 32 H 7.897481 8.335194 8.060398 7.304279 6.809233 33 H 9.087438 10.043627 10.099939 9.205127 8.157504 34 H 5.115458 6.004630 5.847292 4.733871 3.548334 35 H 6.797511 8.066114 8.394967 7.543247 6.170643 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272963 9.067189 8.694530 7.427788 6.444706 42 H 11.920662 12.919041 12.754169 11.554671 10.434261 43 H 11.041197 12.201027 12.310004 11.272547 10.010960 44 H 7.082614 8.235399 8.546641 7.776946 6.547561 45 H 5.411773 6.506788 6.803281 6.090324 4.907067 46 H 6.456057 7.444780 7.324453 6.170500 4.939495 47 H 6.779975 7.937459 8.092189 7.129647 5.816535 48 H 7.837409 8.941976 8.944480 7.836968 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640703 5.631312 6.456352 7.219650 7.227940 33 H 3.152491 3.657993 4.063041 4.065653 3.606362 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760882 4.035743 4.987517 5.043782 4.091859 36 H 7.308863 8.321403 9.603041 10.028558 9.212134 37 H 8.334619 9.148336 10.513964 11.153640 10.504641 38 H 10.052104 10.639378 12.022753 12.845431 12.372760 39 H 8.157784 8.204727 9.491525 10.619054 10.590751 40 H 5.910554 6.148741 7.488543 8.492655 8.328194 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734510 3.980709 4.912084 4.966457 4.032616 45 H 3.460641 4.489150 5.708238 6.127470 5.420817 46 H 3.319618 3.649790 4.730390 5.436779 5.220561 47 H 4.009145 4.725439 5.636447 5.960560 5.409213 48 H 2.672757 3.194927 3.929411 4.240291 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486624 0.000000 33 H 3.113555 4.160248 0.000000 34 H 4.435658 4.990262 4.953265 0.000000 35 H 2.825548 7.126414 4.792986 3.492464 0.000000 36 H 7.857273 8.765655 8.580919 5.244057 5.209955 37 H 9.128944 8.357921 9.264574 5.643341 6.806750 38 H 11.025909 9.086992 10.880670 7.026843 8.932866 39 H 9.444519 7.352815 9.477954 5.018026 8.082232 40 H 7.134417 6.450971 7.574982 2.764774 5.631661 41 H 3.363251 5.289477 4.212858 3.180145 4.519882 42 H 3.383837 8.001020 4.830055 6.932881 6.050258 43 H 2.132238 8.015265 4.114615 6.555060 4.560113 44 H 2.794196 5.157317 2.689428 3.641592 2.568139 45 H 4.096450 4.594619 3.789565 2.556024 3.026332 46 H 4.243839 7.403100 6.244632 2.663195 3.059891 47 H 4.431890 8.588520 6.842340 3.894751 2.516298 48 H 3.073289 7.889852 5.746788 3.763175 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822759 10.110531 7.366451 5.468159 42 H 11.089902 12.235956 13.916798 11.595890 9.511484 43 H 9.717341 11.142970 13.115236 11.548815 9.243355 44 H 6.059948 7.092758 9.040068 8.291472 6.109591 45 H 4.859919 5.513353 7.323169 6.660716 4.598824 46 H 5.802617 6.887165 8.469316 6.397184 4.059769 47 H 5.352929 6.961954 8.866385 7.548804 5.158613 48 H 6.692607 8.111359 9.929702 8.104574 5.718502 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471053 5.965352 4.506795 0.000000 45 H 4.572007 7.185128 6.065798 1.770809 0.000000 46 H 3.491012 6.391088 6.054244 4.763606 4.407405 47 H 4.894163 6.874337 5.987938 4.915793 4.826595 48 H 3.557153 5.135884 4.550697 4.420699 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4800121293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000001 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000003 0.000004 -0.000007 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2448 1408. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000129 0.000000094 -0.000000158 2 9 0.000000250 0.000000610 0.000000297 3 9 0.000000197 0.000000688 0.000000165 4 8 0.000000003 0.000000137 0.000000024 5 7 0.000000341 0.000000065 0.000000195 6 7 0.000000267 -0.000000280 0.000000489 7 7 0.000000181 -0.000000003 0.000000641 8 7 -0.000000182 -0.000000119 -0.000000183 9 7 -0.000000425 -0.000001306 -0.000000559 10 6 0.000000229 -0.000000328 0.000000600 11 6 0.000000326 0.000000201 0.000000574 12 6 0.000000067 0.000000091 0.000000307 13 6 0.000000051 0.000000201 0.000000020 14 6 -0.000000078 0.000000377 -0.000000109 15 6 -0.000000096 0.000000471 -0.000000237 16 6 0.000000073 0.000000041 -0.000000082 17 6 -0.000000157 -0.000000167 -0.000000254 18 6 -0.000000087 -0.000000259 -0.000000355 19 6 -0.000000541 -0.000001051 -0.000000642 20 6 -0.000000251 -0.000000490 -0.000000334 21 6 -0.000000272 -0.000000740 -0.000000322 22 6 -0.000000309 -0.000000912 -0.000000421 23 6 -0.000000320 -0.000000925 -0.000000448 24 6 -0.000000328 -0.000000697 -0.000000406 25 6 -0.000000222 -0.000000457 -0.000000381 26 6 0.000000207 0.000000440 0.000000152 27 6 0.000000107 0.000000485 0.000000159 28 6 0.000000176 0.000000663 0.000000228 29 6 0.000000263 0.000000864 0.000000322 30 6 0.000000276 0.000000811 0.000000366 31 6 0.000000244 0.000000609 0.000000269 32 1 0.000000269 -0.000000399 0.000000586 33 1 0.000000406 0.000000224 0.000000681 34 1 -0.000000056 -0.000000101 -0.000000033 35 1 0.000000062 0.000000403 0.000000046 36 1 -0.000000204 -0.000000266 -0.000000277 37 1 -0.000000245 -0.000000686 -0.000000288 38 1 -0.000000364 -0.000001044 -0.000000433 39 1 -0.000000344 -0.000000694 -0.000000498 40 1 -0.000000226 -0.000000332 -0.000000356 41 1 0.000000073 0.000000325 0.000000051 42 1 0.000000313 0.000000991 0.000000360 43 1 0.000000344 0.000000947 0.000000424 44 1 0.000000157 0.000000145 0.000000444 45 1 0.000000236 -0.000000082 0.000000264 46 1 -0.000000137 0.000000325 -0.000000299 47 1 -0.000000133 0.000000509 -0.000000391 48 1 -0.000000007 0.000000619 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000044 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= 1.00D-11 DEPred=-3.08D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.71046122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 -0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85721 D7 -2.95498 0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00238 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0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-2.508091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927254 6.670272 2 9 0 -1.999778 10.813995 2.821651 3 9 0 2.357983 9.390870 -0.063536 4 8 0 1.085909 8.421949 4.459197 5 7 0 1.126923 11.192005 5.092791 6 7 0 2.131406 10.913691 5.954344 7 7 0 2.718909 12.602299 4.577004 8 7 0 -0.490009 7.382034 6.489533 9 7 0 3.765252 4.253778 11.995098 10 6 0 3.058269 11.782562 5.605690 11 6 0 1.499061 12.197938 4.282335 12 6 0 -0.103089 10.428066 5.111498 13 6 0 -0.055683 9.191848 4.174608 14 6 0 -1.349057 8.335754 4.370747 15 6 0 -1.361822 7.112867 3.442858 16 6 0 -1.474885 7.878241 5.800910 17 6 0 -2.192351 7.232025 8.032915 18 6 0 -0.872894 7.015625 7.765422 19 6 0 2.983655 4.723241 11.282516 20 6 0 0.122259 6.433585 8.683379 21 6 0 -0.113969 6.374929 10.060928 22 6 0 0.817841 5.813055 10.915498 23 6 0 2.013638 5.304243 10.400057 24 6 0 2.264823 5.365336 9.026992 25 6 0 1.323987 5.926380 8.180233 26 6 0 0.064274 9.651573 2.725019 27 6 0 1.173751 9.302382 1.959470 28 6 0 1.274969 9.743790 0.651901 29 6 0 0.308093 10.531848 0.054443 30 6 0 -0.803972 10.887755 0.806879 31 6 0 -0.902303 10.445335 2.112536 32 1 0 4.010771 11.832244 6.114280 33 1 0 0.857141 12.599584 3.511691 34 1 0 0.928654 7.988709 5.319971 35 1 0 -2.207874 8.968112 4.136642 36 1 0 -2.742476 7.007104 8.933753 37 1 0 -1.027083 6.786634 10.475319 38 1 0 0.628457 5.773524 11.981767 39 1 0 3.192762 4.971431 8.629087 40 1 0 1.513677 5.968951 7.115004 41 1 0 1.952158 8.688728 2.391536 42 1 0 0.426748 10.856168 -0.972135 43 1 0 -1.595477 11.502522 0.395473 44 1 0 -0.928328 11.083137 4.832855 45 1 0 -0.246550 10.104533 6.141779 46 1 0 -0.475976 6.499782 3.616244 47 1 0 -2.249469 6.504250 3.627340 48 1 0 -1.371540 7.421346 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233781 4.797092 0.000000 5 N 5.475600 3.882940 5.598866 2.841889 0.000000 6 N 5.959733 5.185594 6.211698 3.088252 1.352301 7 N 7.659729 5.342781 5.654923 4.489532 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368207 9 N 9.343159 12.665866 13.182594 9.018999 10.136154 10 C 7.239535 5.854301 6.192795 4.061818 2.083728 11 C 6.630870 4.036183 5.244423 3.802639 1.344331 12 C 4.115613 2.998294 5.823540 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994130 5.875225 2.438096 3.848375 15 C 3.699386 3.806735 5.596520 2.956015 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326521 9.535128 4.993432 5.945027 18 C 2.540488 6.335483 8.796188 4.092161 5.346435 19 C 8.188875 11.555004 12.284588 7.989966 9.143580 20 C 3.985441 7.619113 9.500132 4.767172 6.045182 21 C 4.700883 8.698776 10.849479 6.083534 7.030392 22 C 6.073393 9.922638 11.649549 6.968645 7.933004 23 C 6.759393 10.192993 11.238588 6.773078 7.976157 24 C 6.291683 9.294136 9.942399 5.621163 7.121996 25 C 4.977408 7.978132 9.001754 4.486720 6.107204 26 C 5.270905 2.370839 3.620097 2.358619 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673409 29 C 7.831942 3.614321 2.348999 4.945556 5.146964 30 C 6.918257 2.344078 3.605030 4.794922 4.710623 31 C 5.604864 1.357647 4.059144 3.681562 3.682010 32 H 8.023406 6.928560 6.845248 4.787925 3.125688 33 H 6.819192 3.438964 5.032953 4.289841 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217457 35 H 2.844803 2.275915 6.218301 3.354302 4.120775 36 H 2.454510 7.238909 10.613586 6.056399 6.873036 37 H 4.424729 8.703126 11.371375 6.582759 7.281390 38 H 6.770796 10.780616 12.695108 7.988271 8.778747 39 H 7.115422 9.737779 9.787236 5.808002 7.447725 40 H 4.918457 7.365575 7.997112 3.640535 5.614197 41 H 6.570812 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988262 6.114439 43 H 7.352679 2.554187 4.505509 5.761390 5.438077 44 H 4.186794 2.294642 6.135002 3.358376 2.074482 45 H 3.531363 3.821046 6.767484 2.727200 2.041910 46 H 4.197094 4.643897 5.470877 2.616253 5.173628 47 H 3.436921 4.391513 6.571434 3.936280 5.960085 48 H 4.593324 3.476461 4.882471 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430671 6.419197 0.000000 9 N 9.138633 11.216986 7.629187 0.000000 10 C 1.317411 1.358429 5.721547 9.899846 0.000000 11 C 2.201082 1.318472 5.658715 11.301859 2.086848 12 C 2.437045 3.602312 3.365561 10.023465 3.474633 13 C 3.303871 4.414914 2.970344 10.007205 4.296103 14 C 4.611632 5.898669 2.477256 10.047359 5.729755 15 C 5.740771 6.933435 3.180366 10.373143 6.783885 16 C 4.716231 6.434484 1.300156 8.886155 5.985927 17 C 6.047313 8.056279 2.302716 7.749961 7.359879 18 C 5.244115 7.367360 1.381575 6.857869 6.545393 19 C 8.212028 10.349567 6.489083 1.157180 9.059025 20 C 5.617442 7.852257 2.467263 5.384278 6.834024 21 C 6.519670 8.768053 3.729682 4.825832 7.691211 22 C 7.235675 9.480739 4.874560 3.504871 8.297505 23 C 7.158501 9.363064 5.087009 2.591484 8.126858 24 C 6.343754 8.507774 4.253806 3.506637 7.315439 25 C 5.520849 7.713428 2.875409 4.828102 6.628037 26 C 4.036646 4.379923 4.430531 11.347590 4.669409 27 C 4.412758 4.486475 5.193967 11.529012 4.795584 28 C 5.497095 5.065814 6.539953 12.845617 5.645952 29 C 6.187010 5.527419 7.208930 13.926427 6.320134 30 C 5.925665 5.437297 6.684401 13.786360 6.224642 31 C 4.917544 4.882549 5.358349 12.561310 5.447609 32 H 2.097936 2.150607 6.340521 9.595700 1.080922 33 H 3.229944 2.145013 6.156719 12.250624 3.146001 34 H 3.225610 5.004221 1.936113 8.158022 4.360071 35 H 5.091037 6.137950 3.317046 10.938853 6.149105 36 H 6.920478 8.950653 3.344905 7.700855 8.217642 37 H 6.888241 9.090904 4.065641 5.629527 8.084719 38 H 8.062878 10.287501 5.831201 3.485584 9.092133 39 H 6.602361 8.652980 4.894027 3.488954 7.453222 40 H 5.116558 7.203841 2.530370 5.641519 6.201763 41 H 4.204306 4.547551 4.946231 10.732404 4.596311 42 H 7.133392 6.252674 8.281699 14.929377 7.144991 43 H 6.718439 6.108081 7.438955 14.691257 6.991577 44 H 3.263191 3.959249 4.078586 10.952971 4.120610 45 H 2.518838 4.181065 2.755397 9.197133 3.744997 46 H 5.634513 6.954931 3.005720 9.655970 6.660071 47 H 6.637031 7.922932 3.472513 10.548027 7.742514 48 H 6.093249 6.951984 4.187391 11.338409 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235583 4.807740 4.826260 3.916738 4.666112 18 C 6.679403 4.390975 4.277584 3.673321 4.351214 19 C 10.347832 8.952903 8.929075 8.921613 9.276514 20 C 7.381906 5.363300 5.288544 4.937794 5.488804 21 C 8.360707 6.397256 6.525886 6.143975 6.774993 22 C 9.231990 7.472139 7.590711 7.341201 7.891818 23 C 9.231161 7.661785 7.625731 7.539917 7.941502 24 C 8.353599 6.824173 6.600953 6.600313 6.883964 25 C 7.386251 5.631950 5.349000 5.240461 5.573512 26 C 3.311770 2.515200 1.525465 2.537184 2.999012 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717551 3.805882 4.764231 4.654446 29 C 4.697801 5.074805 4.347837 5.118540 5.095037 30 C 4.370279 4.385464 3.844169 4.417124 4.637819 31 C 3.680516 3.103678 2.557369 3.122409 3.617493 32 H 3.130246 4.461069 5.222076 6.632729 7.633725 33 H 1.080404 2.863026 3.589621 4.877042 5.918834 34 H 4.372604 2.656768 1.930886 2.491874 3.088192 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159110 5.768793 5.885696 4.952570 5.662801 37 H 8.603293 6.548615 6.813782 6.306285 7.047977 38 H 10.065401 8.330697 8.550130 8.270623 8.869499 39 H 8.601469 7.280860 6.943104 7.076740 7.226821 40 H 6.842843 5.148949 4.636365 4.618219 4.802259 41 H 4.011854 3.827209 2.732014 3.865215 3.817208 42 H 5.528079 6.121649 5.430623 6.168659 6.058337 43 H 5.016719 5.061874 4.689567 5.088413 5.348853 44 H 2.727283 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176968 2.735079 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764735 10.297669 6.772065 27 C 4.878536 7.245947 6.567122 10.543408 7.385565 28 C 6.128154 8.532915 7.915705 11.880046 8.763038 29 C 6.575905 8.988719 8.556737 12.921616 9.554519 30 C 5.869212 8.216298 7.963634 12.731312 9.095976 31 C 4.530113 6.858606 6.612027 11.486146 7.766585 32 H 6.769399 7.957505 7.055230 8.848929 7.132062 33 H 5.741947 7.651899 7.229651 11.266968 8.081210 34 H 2.453672 4.203963 3.189467 7.101989 3.792254 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821019 2.742545 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591382 2.147494 41 H 4.901566 7.150111 6.297527 9.789718 6.929754 42 H 7.639267 10.054104 9.632432 13.940123 10.624542 43 H 6.509125 8.770629 8.658552 13.618179 9.865806 44 H 3.392228 5.164223 5.014745 9.866610 6.127691 45 H 2.565419 3.951435 3.545402 8.112934 4.480135 46 H 2.769609 4.794695 4.199918 8.596329 5.102756 47 H 2.685561 4.465648 4.390920 9.442419 5.585124 48 H 3.436812 5.699337 5.407597 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036400 9.076675 9.033577 7.932787 6.724827 27 C 8.709869 9.618342 9.377315 8.163371 7.079396 28 C 10.090003 11.000049 10.736935 9.502254 8.441020 29 C 10.843793 11.852821 11.716162 10.536995 9.395256 30 C 10.318872 11.426594 11.451795 10.367491 9.138370 31 C 8.964743 10.095002 10.179221 9.145862 7.886335 32 H 7.897581 8.335294 8.060473 7.304322 6.809273 33 H 9.087458 10.043649 10.099954 9.205132 8.157505 34 H 5.115468 6.004637 5.847291 4.733860 3.548322 35 H 6.797514 8.066116 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260267 5.270403 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067199 8.694534 7.427783 6.444702 42 H 11.920669 12.919047 12.754170 11.554666 10.434256 43 H 11.041200 12.201028 12.309999 11.272537 10.010950 44 H 7.082594 8.235376 8.546608 7.776904 6.547519 45 H 5.411770 6.506774 6.803247 6.090274 4.907020 46 H 6.456050 7.444774 7.324453 6.170506 4.939499 47 H 6.779980 7.937467 8.092205 7.129670 5.816558 48 H 7.837407 8.941975 8.944480 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631282 6.456302 7.219590 7.227885 33 H 3.152501 3.658029 4.063070 4.065655 3.606337 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308860 8.321403 9.603041 10.028556 9.212130 37 H 8.334632 9.148351 10.513979 11.153653 10.504651 38 H 10.052112 10.639390 12.022764 12.845440 12.372766 39 H 8.157768 8.204714 9.491514 10.619043 10.590737 40 H 5.910536 6.148726 7.488531 8.492642 8.328179 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032633 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319629 3.649803 4.730405 5.436796 5.220577 47 H 4.009144 4.725438 5.636446 5.960559 5.409213 48 H 2.672754 3.194919 3.929407 4.240293 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990304 4.953299 0.000000 35 H 2.825546 7.126419 4.792961 3.492464 0.000000 36 H 7.857268 8.765714 8.580899 5.244060 5.209954 37 H 9.128954 8.358039 9.264600 5.643359 6.806756 38 H 11.025914 9.087108 10.880698 7.026855 8.932869 39 H 9.444502 7.352832 9.477953 5.018007 8.082226 40 H 7.134400 6.450978 7.574972 2.764745 5.631655 41 H 3.363251 5.289462 4.212910 3.180144 4.519880 42 H 3.383837 8.000952 4.830056 6.932881 6.050256 43 H 2.132238 8.015204 4.114572 6.555060 4.560111 44 H 2.794210 5.157316 2.689422 3.641586 2.568128 45 H 4.096457 4.594619 3.789562 2.556010 3.026354 46 H 4.243852 7.403123 6.244655 2.663189 3.059891 47 H 4.431889 8.588538 6.842332 3.894751 2.516294 48 H 3.073295 7.889843 5.746787 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110545 7.366440 5.468144 42 H 11.089900 12.235969 13.916808 11.595880 9.511473 43 H 9.717336 11.142978 13.115240 11.548800 9.243341 44 H 6.059912 7.092748 9.040050 8.291423 6.109540 45 H 4.859920 5.513370 7.323164 6.660654 4.598761 46 H 5.802611 6.887155 8.469309 6.397194 4.059781 47 H 5.352937 6.961952 8.866389 7.548833 5.158644 48 H 6.692610 8.111357 9.929700 8.104577 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491021 6.391106 6.054259 4.763602 4.407402 47 H 4.894162 6.874336 5.987938 4.915779 4.826606 48 H 3.557140 5.135887 4.550708 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799722035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000018 -0.000000086 2 9 0.000000201 0.000000576 0.000000313 3 9 0.000000229 0.000000681 0.000000148 4 8 0.000000103 -0.000000050 0.000000094 5 7 -0.000000033 -0.000000218 0.000000377 6 7 0.000000047 0.000000104 0.000000469 7 7 0.000000729 -0.000000164 0.000000620 8 7 -0.000000031 -0.000000002 -0.000000239 9 7 -0.000000514 -0.000001310 -0.000000629 10 6 0.000000348 -0.000000157 0.000000605 11 6 0.000000132 -0.000000110 0.000000722 12 6 0.000000305 0.000000176 0.000000267 13 6 0.000000067 0.000000303 0.000000235 14 6 0.000000012 0.000000330 -0.000000133 15 6 -0.000000167 0.000000420 -0.000000260 16 6 -0.000000102 0.000000072 -0.000000164 17 6 -0.000000127 -0.000000158 -0.000000302 18 6 -0.000000303 -0.000000315 -0.000000063 19 6 -0.000000229 -0.000001204 -0.000000388 20 6 -0.000000255 -0.000000416 -0.000000341 21 6 -0.000000298 -0.000000619 -0.000000382 22 6 -0.000000449 -0.000000764 -0.000000307 23 6 -0.000000427 -0.000000875 -0.000000463 24 6 -0.000000330 -0.000000725 -0.000000714 25 6 -0.000000192 -0.000000532 -0.000000398 26 6 0.000000150 0.000000441 0.000000135 27 6 0.000000164 0.000000486 0.000000120 28 6 0.000000127 0.000000712 0.000000227 29 6 0.000000248 0.000000820 0.000000298 30 6 0.000000291 0.000000808 0.000000277 31 6 0.000000227 0.000000605 0.000000271 32 1 0.000000239 -0.000000394 0.000000592 33 1 0.000000373 0.000000311 0.000000525 34 1 -0.000000066 0.000000120 -0.000000158 35 1 0.000000097 0.000000421 0.000000052 36 1 -0.000000182 -0.000000314 -0.000000310 37 1 -0.000000184 -0.000000656 -0.000000282 38 1 -0.000000329 -0.000001001 -0.000000391 39 1 -0.000000345 -0.000000806 -0.000000504 40 1 -0.000000253 -0.000000441 -0.000000350 41 1 0.000000067 0.000000376 0.000000081 42 1 0.000000315 0.000000981 0.000000367 43 1 0.000000310 0.000000923 0.000000438 44 1 0.000000251 0.000000194 0.000000405 45 1 0.000000086 -0.000000108 0.000000139 46 1 -0.000000097 0.000000346 -0.000000344 47 1 -0.000000102 0.000000517 -0.000000353 48 1 -0.000000021 0.000000596 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 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 0.000000384 RMS 0.000000099 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.64D-11 DEPred=-2.51D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.52389968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561921D-03 Quartic linear search produced a step of -0.21405. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 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0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -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 0.000018 0.000004 NO Predicted change in Energy=-3.001028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927264 6.670280 2 9 0 -1.999783 10.813983 2.821641 3 9 0 2.358000 9.390876 -0.063522 4 8 0 1.085910 8.421958 4.459208 5 7 0 1.126913 11.192020 5.092784 6 7 0 2.131391 10.913726 5.954349 7 7 0 2.718899 12.602311 4.576983 8 7 0 -0.490008 7.382037 6.489538 9 7 0 3.765248 4.253741 11.995084 10 6 0 3.058254 11.782594 5.605687 11 6 0 1.499053 12.197941 4.282314 12 6 0 -0.103095 10.428075 5.111496 13 6 0 -0.055683 9.191853 4.174612 14 6 0 -1.349055 8.335758 4.370752 15 6 0 -1.361817 7.112868 3.442867 16 6 0 -1.474884 7.878247 5.800916 17 6 0 -2.192348 7.232034 8.032923 18 6 0 -0.872892 7.015629 7.765427 19 6 0 2.983651 4.723212 11.282505 20 6 0 0.122260 6.433582 8.683380 21 6 0 -0.113958 6.374938 10.060931 22 6 0 0.817850 5.813056 10.915498 23 6 0 2.013636 5.304224 10.400051 24 6 0 2.264812 5.365305 9.026983 25 6 0 1.323977 5.926358 8.180229 26 6 0 0.064277 9.651573 2.725022 27 6 0 1.173760 9.302387 1.959479 28 6 0 1.274980 9.743791 0.651908 29 6 0 0.308101 10.531839 0.054443 30 6 0 -0.803969 10.887741 0.806873 31 6 0 -0.902303 10.445326 2.112531 32 1 0 4.010752 11.832289 6.114283 33 1 0 0.857138 12.599571 3.511657 34 1 0 0.928652 7.988718 5.319981 35 1 0 -2.207873 8.968113 4.136645 36 1 0 -2.742472 7.007112 8.933761 37 1 0 -1.027064 6.786658 10.475326 38 1 0 0.628474 5.773534 11.981769 39 1 0 3.192741 4.971384 8.629073 40 1 0 1.513659 5.968920 7.114997 41 1 0 1.952170 8.688740 2.391551 42 1 0 0.426758 10.856156 -0.972136 43 1 0 -1.595477 11.502501 0.395461 44 1 0 -0.928339 11.083139 4.832853 45 1 0 -0.246550 10.104547 6.141780 46 1 0 -0.475977 6.499778 3.616264 47 1 0 -2.249469 6.504256 3.627341 48 1 0 -1.371522 7.421343 2.396180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475598 3.882941 5.598856 2.841891 0.000000 6 N 5.959730 5.185596 6.211699 3.088266 1.352301 7 N 7.659728 5.342781 5.654897 4.489529 2.188467 8 N 2.551626 5.245106 7.422208 2.772578 4.368217 9 N 9.343159 12.665876 13.182582 9.018998 10.136186 10 C 7.239533 5.854302 6.192786 4.061826 2.083728 11 C 6.630869 4.036182 5.244397 3.802634 1.344331 12 C 4.115611 2.998298 5.823537 2.421511 1.448062 13 C 4.044331 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994126 5.875229 2.438096 3.848375 15 C 3.699389 3.806728 5.596527 2.956016 5.055244 16 C 1.735502 4.215465 7.167334 2.941678 4.272223 17 C 1.718857 6.326523 9.535129 4.993429 5.945032 18 C 2.540487 6.335487 8.796187 4.092158 5.346446 19 C 8.188875 11.555013 12.284578 7.989965 9.143610 20 C 3.985441 7.619118 9.500127 4.767168 6.045200 21 C 4.700885 8.698780 10.849470 6.083526 7.030400 22 C 6.073394 9.922643 11.649538 6.968638 7.933018 23 C 6.759393 10.193001 11.238579 6.773076 7.976183 24 C 6.291682 9.294145 9.942393 5.621166 7.122032 25 C 4.977406 7.978140 9.001750 4.486724 6.107237 26 C 5.270905 2.370839 3.620097 2.358620 3.018024 27 C 6.426840 3.619339 2.345802 2.651700 3.659304 28 C 7.588978 4.071502 1.345110 4.034665 4.673400 29 C 7.831944 3.614321 2.348999 4.945557 5.146957 30 C 6.918258 2.344078 3.605030 4.794922 4.710619 31 C 5.604865 1.357647 4.059144 3.681562 3.682008 32 H 8.023404 6.928562 6.845243 4.787935 3.125688 33 H 6.819192 3.438961 5.032914 4.289830 2.133996 34 H 4.132128 4.774888 5.743796 0.976401 3.217463 35 H 2.844804 2.275911 6.218306 3.354302 4.120773 36 H 2.454511 7.238913 10.613587 6.056395 6.873041 37 H 4.424732 8.703127 11.371364 6.582746 7.281387 38 H 6.770798 10.780621 12.695095 7.988261 8.778755 39 H 7.115420 9.737789 9.787232 5.808010 7.447772 40 H 4.918453 7.365583 7.997114 3.640547 5.614240 41 H 6.570815 4.507722 2.585551 2.257606 3.774138 42 H 8.863670 4.503623 2.588884 5.988263 6.114432 43 H 7.352680 2.554187 4.505509 5.761390 5.438075 44 H 4.186786 2.294649 6.135003 3.358376 2.074483 45 H 3.531364 3.821053 6.767480 2.727197 2.041909 46 H 4.197088 4.643896 5.470895 2.616260 5.173635 47 H 3.436929 4.391497 6.571439 3.936285 5.960085 48 H 4.593331 3.476454 4.882471 3.360995 5.266105 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419206 0.000000 9 N 9.138674 11.217027 7.629186 0.000000 10 C 1.317411 1.358429 5.721560 9.899893 0.000000 11 C 2.201082 1.318472 5.658722 11.301893 2.086848 12 C 2.437044 3.602313 3.365567 10.023485 3.474633 13 C 3.303877 4.414910 2.970345 10.007210 4.296105 14 C 4.611638 5.898666 2.477256 10.047357 5.729757 15 C 5.740781 6.933430 3.180362 10.373129 6.783889 16 C 4.716237 6.434485 1.300156 8.886154 5.985931 17 C 6.047317 8.056286 2.302716 7.749961 7.359884 18 C 5.244128 7.367371 1.381575 6.857869 6.545406 19 C 8.212067 10.349605 6.489083 1.157180 9.059068 20 C 5.617464 7.852277 2.467263 5.384278 6.834046 21 C 6.519678 8.768064 3.729680 4.825833 7.691221 22 C 7.235691 9.480756 4.874559 3.504871 8.297523 23 C 7.158536 9.363097 5.087008 2.591484 8.126896 24 C 6.343805 8.507817 4.253806 3.506637 7.315492 25 C 5.520896 7.713465 2.875409 4.828102 6.628083 26 C 4.036650 4.379912 4.430531 11.347591 4.669409 27 C 4.412761 4.486456 5.193967 11.529007 4.795579 28 C 5.497096 5.065792 6.539952 12.845611 5.645946 29 C 6.187012 5.527401 7.208930 13.926424 6.320129 30 C 5.925667 5.437286 6.684401 13.786362 6.224640 31 C 4.917547 4.882542 5.358350 12.561314 5.447608 32 H 2.097936 2.150607 6.340535 9.595753 1.080922 33 H 3.229944 2.145013 6.156723 12.250654 3.146001 34 H 3.225628 5.004226 1.936109 8.158022 4.360084 35 H 5.091039 6.137946 3.317047 10.938855 6.149104 36 H 6.920482 8.950661 3.344905 7.700855 8.217647 37 H 6.888233 9.090903 4.065639 5.629528 8.084713 38 H 8.062885 10.287513 5.831199 3.485584 9.092143 39 H 6.602427 8.653035 4.894027 3.488954 7.453291 40 H 5.116620 7.203888 2.530372 5.641519 6.201822 41 H 4.204309 4.547530 4.946230 10.732396 4.596305 42 H 7.133392 6.252655 8.281698 14.929373 7.144985 43 H 6.718441 6.108073 7.438955 14.691261 6.991575 44 H 3.263189 3.959254 4.078589 10.952990 4.120610 45 H 2.518830 4.181065 2.755407 9.197153 3.744992 46 H 5.634531 6.954935 3.005707 9.655945 6.660085 47 H 6.637042 7.922928 3.472517 10.548021 7.742521 48 H 6.093251 6.951969 4.187385 11.338389 6.996025 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386055 1.551852 0.000000 14 C 4.799584 2.545371 1.563388 0.000000 15 C 5.894677 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481730 17 C 7.235589 4.807743 4.826260 3.916739 4.666111 18 C 6.679413 4.390982 4.277585 3.673321 4.351210 19 C 10.347864 8.952922 8.929079 8.921612 9.276501 20 C 7.381922 5.363312 5.288546 4.937793 5.488797 21 C 8.360717 6.397261 6.525884 6.143974 6.774988 22 C 9.232006 7.472147 7.590710 7.341199 7.891810 23 C 9.231188 7.661802 7.625735 7.539916 7.941491 24 C 8.353633 6.824196 6.600960 6.600311 6.883949 25 C 7.386281 5.631972 5.349008 5.240460 5.573498 26 C 3.311757 2.515200 1.525465 2.537185 2.999012 27 C 3.726341 3.582282 2.535855 3.621216 3.663820 28 C 4.387814 4.717548 3.805883 4.764233 4.654450 29 C 4.697782 5.074804 4.347838 5.118541 5.095038 30 C 4.370266 4.385465 3.844169 4.417123 4.637815 31 C 3.680507 3.103679 2.557369 3.122407 3.617489 32 H 3.130246 4.461068 5.222080 6.632734 7.633734 33 H 1.080404 2.863028 3.589609 4.877032 5.918818 34 H 4.372605 2.656771 1.930886 2.491871 3.088190 35 H 4.918772 2.740788 2.164122 1.091901 2.153851 36 H 8.159117 5.768796 5.885696 4.952571 5.662800 37 H 8.603293 6.548611 6.813776 6.306284 7.047975 38 H 10.065412 8.330701 8.550127 8.270622 8.869493 39 H 8.601513 7.280890 6.943115 7.076738 7.226803 40 H 6.842881 5.148978 4.636378 4.618218 4.802241 41 H 4.011832 3.827205 2.732014 3.865219 3.817217 42 H 5.528060 6.121648 5.430623 6.168660 6.058337 43 H 5.016711 5.061876 4.689567 5.088411 5.348847 44 H 2.727290 1.089853 2.184438 2.817560 4.228832 45 H 3.299552 1.089373 2.176968 2.735082 4.180681 46 H 6.067407 4.219748 2.781306 2.168487 1.091173 47 H 6.848245 4.712324 3.512176 2.172051 1.091955 48 H 5.883332 4.245267 2.833542 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718028 3.027728 2.501161 3.716938 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197119 4.266403 1.434305 2.792796 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159882 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764735 10.297670 6.772065 27 C 4.878537 7.245947 6.567121 10.543404 7.385563 28 C 6.128155 8.532916 7.915704 11.880040 8.763035 29 C 6.575906 8.988720 8.556737 12.921613 9.554517 30 C 5.869212 8.216300 7.963635 12.731314 9.095977 31 C 4.530113 6.858608 6.612028 11.486150 7.766587 32 H 6.769405 7.957510 7.055244 8.848979 7.132087 33 H 5.741945 7.651906 7.229659 11.266995 8.081224 34 H 2.453668 4.203958 3.189462 7.101988 3.792251 35 H 2.120113 4.265582 4.331562 9.799716 5.703172 36 H 3.490039 1.079229 2.204633 6.597067 2.932288 37 H 4.821019 2.742550 2.723922 4.582050 2.157934 38 H 6.859801 5.067311 4.644829 2.671891 3.401659 39 H 6.183450 5.870700 4.631868 2.673202 3.401298 40 H 3.782027 4.021509 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297525 9.789711 6.929749 42 H 7.639268 10.054106 9.632431 13.940119 10.624541 43 H 6.509125 8.770631 8.658554 13.618183 9.865808 44 H 3.392225 5.164221 5.014748 9.866628 6.127699 45 H 2.565424 3.951440 3.545412 8.112954 4.480149 46 H 2.769602 4.794684 4.199904 8.596305 5.102738 47 H 2.685566 4.465655 4.390925 9.442415 5.585125 48 H 3.436812 5.699339 5.407592 10.257399 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076673 9.033577 7.932790 6.724831 27 C 8.709862 9.618335 9.377310 8.163370 7.079397 28 C 10.089997 11.000042 10.736929 9.502251 8.441019 29 C 10.843789 11.852817 11.716160 10.536995 9.395256 30 C 10.318872 11.426593 11.451796 10.367494 9.138373 31 C 8.964743 10.095003 10.179224 9.145866 7.886339 32 H 7.897591 8.335314 8.060515 7.304383 6.809325 33 H 9.087468 10.043664 10.099978 9.205160 8.157529 34 H 5.115460 6.004631 5.847290 4.733865 3.548327 35 H 6.797515 8.066117 8.394967 7.543245 6.170641 36 H 2.929035 4.246051 5.260266 5.270400 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272966 9.067189 8.694527 7.427780 6.444701 42 H 11.920665 12.919042 12.754166 11.554664 10.434255 43 H 11.041201 12.201029 12.310002 11.272541 10.010954 44 H 7.082597 8.235382 8.546623 7.776925 6.547537 45 H 5.411775 6.506783 6.803265 6.090300 4.907045 46 H 6.456034 7.444756 7.324430 6.170480 4.939475 47 H 6.779986 7.937470 8.092202 7.129661 5.816551 48 H 7.837401 8.941964 8.944464 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631281 6.456300 7.219587 7.227884 33 H 3.152478 3.657996 4.063033 4.065623 3.606314 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760882 4.035744 4.987518 5.043782 4.091858 36 H 7.308861 8.321404 9.603042 10.028558 9.212132 37 H 8.334626 9.148342 10.513971 11.153647 10.504649 38 H 10.052108 10.639381 12.022755 12.845435 12.372765 39 H 8.157774 8.204716 9.491514 10.619044 10.590741 40 H 5.910544 6.148731 7.488533 8.492645 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980725 4.912104 4.966479 4.032638 45 H 3.460641 4.489140 5.708230 6.127470 5.420825 46 H 3.319638 3.649819 4.730420 5.436806 5.220582 47 H 4.009141 4.725441 5.636447 5.960553 5.409201 48 H 2.672748 3.194916 3.929405 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113513 4.160248 0.000000 34 H 4.435657 4.990320 4.953294 0.000000 35 H 2.825546 7.126420 4.792953 3.492462 0.000000 36 H 7.857271 8.765718 8.580909 5.244054 5.209956 37 H 9.128952 8.358031 9.264603 5.643346 6.806757 38 H 11.025914 9.087118 10.880711 7.026845 8.932870 39 H 9.444509 7.352913 9.477987 5.018017 8.082227 40 H 7.134406 6.451046 7.575000 2.764760 5.631656 41 H 3.363252 5.289460 4.212877 3.180145 4.519885 42 H 3.383837 8.000948 4.830023 6.932881 6.050258 43 H 2.132238 8.015204 4.114556 6.555059 4.560111 44 H 2.794215 5.157316 2.689434 3.641586 2.568122 45 H 4.096461 4.594613 3.789567 2.556010 3.026357 46 H 4.243856 7.403141 6.244647 2.663189 3.059892 47 H 4.431878 8.588549 6.842315 3.894754 2.516289 48 H 3.073287 7.889842 5.746761 3.763155 2.474106 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709071 2.456949 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822765 10.110533 7.366440 5.468149 42 H 11.089902 12.235963 13.916802 11.595879 9.511474 43 H 9.717339 11.142978 13.115241 11.548805 9.243345 44 H 6.059911 7.092743 9.040053 8.291450 6.109564 45 H 4.859926 5.513367 7.323169 6.660684 4.598793 46 H 5.802599 6.887142 8.469292 6.397166 4.059753 47 H 5.352944 6.961963 8.866395 7.548819 5.158630 48 H 6.692612 8.111356 9.929692 8.104552 5.718483 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965375 4.506816 0.000000 45 H 4.571990 7.185127 6.065811 1.770810 0.000000 46 H 3.491041 6.391116 6.054262 4.763603 4.407405 47 H 4.894172 6.874330 5.987922 4.915773 4.826612 48 H 3.557140 5.135883 4.550701 4.420694 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796748700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000000 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3479. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2599 450. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000122 -0.000000083 2 9 0.000000265 0.000000573 0.000000331 3 9 0.000000202 0.000000668 0.000000165 4 8 0.000000240 0.000000151 0.000000019 5 7 -0.000000121 0.000000360 0.000000506 6 7 0.000000629 -0.000000425 0.000000484 7 7 0.000000009 -0.000000001 0.000000920 8 7 -0.000000136 -0.000000072 -0.000000316 9 7 -0.000000345 -0.000001371 -0.000000459 10 6 0.000000420 -0.000000226 0.000000548 11 6 0.000000510 -0.000000002 0.000000134 12 6 0.000000113 0.000000003 0.000000188 13 6 -0.000000087 0.000000162 0.000000164 14 6 0.000000031 0.000000433 -0.000000107 15 6 -0.000000134 0.000000387 -0.000000229 16 6 -0.000000058 -0.000000027 -0.000000068 17 6 -0.000000137 -0.000000216 -0.000000319 18 6 -0.000000141 -0.000000245 -0.000000227 19 6 -0.000000738 -0.000000923 -0.000000862 20 6 -0.000000310 -0.000000432 -0.000000358 21 6 -0.000000239 -0.000000649 -0.000000287 22 6 -0.000000313 -0.000000942 -0.000000372 23 6 -0.000000242 -0.000000973 -0.000000346 24 6 -0.000000302 -0.000000691 -0.000000412 25 6 -0.000000153 -0.000000571 -0.000000406 26 6 -0.000000013 0.000000503 0.000000072 27 6 0.000000111 0.000000445 0.000000114 28 6 0.000000211 0.000000686 0.000000168 29 6 0.000000202 0.000000830 0.000000358 30 6 0.000000293 0.000000820 0.000000350 31 6 0.000000221 0.000000645 0.000000245 32 1 0.000000256 -0.000000444 0.000000589 33 1 0.000000405 0.000000286 0.000000768 34 1 -0.000000017 -0.000000030 -0.000000057 35 1 0.000000132 0.000000393 0.000000054 36 1 -0.000000216 -0.000000270 -0.000000276 37 1 -0.000000225 -0.000000706 -0.000000285 38 1 -0.000000378 -0.000001037 -0.000000443 39 1 -0.000000354 -0.000000691 -0.000000498 40 1 -0.000000222 -0.000000340 -0.000000333 41 1 0.000000073 0.000000311 0.000000079 42 1 0.000000341 0.000000987 0.000000350 43 1 0.000000345 0.000000942 0.000000458 44 1 0.000000316 0.000000275 0.000000378 45 1 -0.000000030 -0.000000188 0.000000204 46 1 -0.000000093 0.000000361 -0.000000392 47 1 -0.000000074 0.000000523 -0.000000308 48 1 -0.000000061 0.000000607 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001371 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000080 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= 7.37D-11 DEPred=-3.00D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.68471453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 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2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 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-0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.637722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927262 6.670275 2 9 0 -1.999779 10.813991 2.821650 3 9 0 2.357982 9.390868 -0.063538 4 8 0 1.085914 8.421954 4.459199 5 7 0 1.126921 11.192013 5.092787 6 7 0 2.131407 10.913703 5.954339 7 7 0 2.718902 12.602313 4.576998 8 7 0 -0.490006 7.382034 6.489534 9 7 0 3.765242 4.253755 11.995098 10 6 0 3.058266 11.782578 5.605684 11 6 0 1.499055 12.197946 4.282329 12 6 0 -0.103088 10.428069 5.111497 13 6 0 -0.055680 9.191850 4.174608 14 6 0 -1.349053 8.335755 4.370748 15 6 0 -1.361816 7.112866 3.442862 16 6 0 -1.474882 7.878244 5.800912 17 6 0 -2.192347 7.232033 8.032919 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983647 4.723224 11.282516 20 6 0 0.122260 6.433585 8.683381 21 6 0 -0.113968 6.374927 10.060929 22 6 0 0.817838 5.813048 10.915500 23 6 0 2.013634 5.304232 10.400058 24 6 0 2.264820 5.365327 9.026993 25 6 0 1.323986 5.926376 8.180235 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173752 9.302382 1.959470 28 6 0 1.274969 9.743788 0.651899 29 6 0 0.308091 10.531842 0.054440 30 6 0 -0.803974 10.887749 0.806876 31 6 0 -0.902304 10.445332 2.112534 32 1 0 4.010769 11.832263 6.114274 33 1 0 0.857134 12.599590 3.511685 34 1 0 0.928660 7.988715 5.319974 35 1 0 -2.207870 8.968111 4.136643 36 1 0 -2.742472 7.007114 8.933757 37 1 0 -1.027082 6.786634 10.475320 38 1 0 0.628453 5.773515 11.981768 39 1 0 3.192757 4.971419 8.629088 40 1 0 1.513678 5.968948 7.115005 41 1 0 1.952161 8.688730 2.391536 42 1 0 0.426744 10.856160 -0.972139 43 1 0 -1.595482 11.502513 0.395470 44 1 0 -0.928330 11.083137 4.832856 45 1 0 -0.246546 10.104536 6.141778 46 1 0 -0.475971 6.499781 3.616251 47 1 0 -2.249464 6.504250 3.627344 48 1 0 -1.371532 7.421343 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475597 3.882939 5.598868 2.841890 0.000000 6 N 5.959733 5.185593 6.211698 3.088253 1.352301 7 N 7.659726 5.342779 5.654928 4.489535 2.188467 8 N 2.551626 5.245104 7.422210 2.772583 4.368214 9 N 9.343158 12.665872 13.182602 9.019005 10.136176 10 C 7.239534 5.854300 6.192798 4.061821 2.083729 11 C 6.630866 4.036181 5.244425 3.802641 1.344332 12 C 4.115610 2.998294 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699388 3.806734 5.596520 2.956016 5.055245 16 C 1.735502 4.215463 7.167332 2.941681 4.272222 17 C 1.718857 6.326518 9.535128 4.993433 5.945027 18 C 2.540488 6.335482 8.796190 4.092162 5.346440 19 C 8.188875 11.555009 12.284596 7.989972 9.143599 20 C 3.985441 7.619114 9.500135 4.767174 6.045192 21 C 4.700883 8.698778 10.849483 6.083536 7.030402 22 C 6.073392 9.922641 11.649554 6.968649 7.933018 23 C 6.759393 10.192997 11.238594 6.773083 7.976173 24 C 6.291684 9.294139 9.942405 5.621168 7.122012 25 C 4.977409 7.978134 9.001758 4.486724 6.107217 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831939 3.614321 2.348999 4.945557 5.146965 30 C 6.918254 2.344078 3.605030 4.794923 4.710623 31 C 5.604861 1.357647 4.059144 3.681562 3.682009 32 H 8.023406 6.928559 6.845251 4.787928 3.125689 33 H 6.819188 3.438963 5.032957 4.289844 2.133997 34 H 4.132135 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275913 6.218300 3.354302 4.120774 36 H 2.454510 7.238905 10.613587 6.056399 6.873036 37 H 4.424729 8.703127 11.371378 6.582761 7.281398 38 H 6.770795 10.780620 12.695113 7.988275 8.778761 39 H 7.115423 9.737783 9.787243 5.808008 7.447744 40 H 4.918458 7.365577 7.997116 3.640540 5.614210 41 H 6.570813 4.507722 2.585552 2.257606 3.774149 42 H 8.863664 4.503623 2.588884 5.988263 6.114439 43 H 7.352674 2.554187 4.505509 5.761391 5.438076 44 H 4.186786 2.294644 6.135006 3.358376 2.074482 45 H 3.531361 3.821047 6.767484 2.727197 2.041911 46 H 4.197095 4.643898 5.470880 2.616256 5.173631 47 H 3.436925 4.391509 6.571433 3.936282 5.960085 48 H 4.593327 3.476461 4.882468 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430679 6.419205 0.000000 9 N 9.138660 11.217016 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899879 0.000000 11 C 2.201082 1.318472 5.658721 11.301884 2.086849 12 C 2.437045 3.602312 3.365564 10.023478 3.474634 13 C 3.303871 4.414916 2.970346 10.007212 4.296104 14 C 4.611634 5.898670 2.477256 10.047360 5.729757 15 C 5.740773 6.933437 3.180364 10.373137 6.783887 16 C 4.716234 6.434486 1.300156 8.886155 5.985931 17 C 6.047316 8.056280 2.302716 7.749960 7.359882 18 C 5.244123 7.367366 1.381575 6.857869 6.545402 19 C 8.212053 10.349594 6.489084 1.157180 9.059054 20 C 5.617455 7.852269 2.467263 5.384278 6.834038 21 C 6.519684 8.768066 3.729683 4.825832 7.691227 22 C 7.235693 9.480757 4.874561 3.504870 8.297526 23 C 7.158523 9.363087 5.087010 2.591483 8.126883 24 C 6.343775 8.507797 4.253807 3.506637 7.315464 25 C 5.520867 7.713445 2.875409 4.828102 6.628057 26 C 4.036646 4.379924 4.430532 11.347597 4.669410 27 C 4.412758 4.486478 5.193969 11.529020 4.795586 28 C 5.497095 5.065818 6.539954 12.845625 5.645954 29 C 6.187010 5.527422 7.208931 13.926435 6.320135 30 C 5.925665 5.437298 6.684401 13.786367 6.224643 31 C 4.917543 4.882549 5.358349 12.561317 5.447609 32 H 2.097936 2.150607 6.340531 9.595737 1.080922 33 H 3.229944 2.145012 6.156725 12.250647 3.146001 34 H 3.225612 5.004225 1.936116 8.158027 4.360074 35 H 5.091038 6.137949 3.317046 10.938855 6.149105 36 H 6.920481 8.950653 3.344906 7.700853 8.217645 37 H 6.888253 9.090914 4.065642 5.629527 8.084731 38 H 8.062897 10.287520 5.831202 3.485584 9.092154 39 H 6.602385 8.653006 4.894027 3.488954 7.453250 40 H 5.116575 7.203858 2.530371 5.641519 6.201782 41 H 4.204306 4.547556 4.946233 10.732412 4.596314 42 H 7.133391 6.252676 8.281699 14.929385 7.144992 43 H 6.718438 6.108080 7.438954 14.691264 6.991576 44 H 3.263192 3.959250 4.078587 10.952981 4.120611 45 H 2.518838 4.181065 2.755399 9.197143 3.744997 46 H 5.634517 6.954937 3.005715 9.655962 6.660077 47 H 6.637033 7.922933 3.472511 10.548020 7.742517 48 H 6.093249 6.951984 4.187388 11.338403 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976360 2.526768 1.506824 2.481730 17 C 7.235583 4.807739 4.826260 3.916738 4.666112 18 C 6.679408 4.390977 4.277585 3.673321 4.351212 19 C 10.347854 8.952914 8.929081 8.921614 9.276509 20 C 7.381916 5.363305 5.288546 4.937794 5.488801 21 C 8.360718 6.397262 6.525889 6.143976 6.774990 22 C 9.232005 7.472147 7.590715 7.341201 7.891814 23 C 9.231180 7.661795 7.625737 7.539918 7.941498 24 C 8.353617 6.824182 6.600958 6.600313 6.883960 25 C 7.386265 5.631957 5.349004 5.240461 5.573508 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726364 3.582285 2.535855 3.621212 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095036 30 C 4.370279 4.385465 3.844169 4.417122 4.637817 31 C 3.680515 3.103678 2.557369 3.122407 3.617492 32 H 3.130247 4.461069 5.222077 6.632732 7.633728 33 H 1.080404 2.863028 3.589622 4.877042 5.918836 34 H 4.372606 2.656768 1.930886 2.491875 3.088194 35 H 4.918776 2.740789 2.164122 1.091901 2.153851 36 H 8.159109 5.768791 5.885696 4.952570 5.662801 37 H 8.603302 6.548620 6.813785 6.306286 7.047974 38 H 10.065417 8.330706 8.550134 8.270624 8.869495 39 H 8.601490 7.280871 6.943110 7.076740 7.226816 40 H 6.842856 5.148955 4.636369 4.618219 4.802255 41 H 4.011857 3.827209 2.732014 3.865215 3.817208 42 H 5.528080 6.121650 5.430623 6.168658 6.058335 43 H 5.016718 5.061875 4.689567 5.088411 5.348851 44 H 2.727284 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067411 4.219745 2.781302 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172050 1.091955 48 H 5.883348 4.245270 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567123 10.543415 7.385568 28 C 6.128154 8.532915 7.915706 11.880053 8.763041 29 C 6.575904 8.988718 8.556737 12.921622 9.554520 30 C 5.869211 8.216296 7.963634 12.731318 9.095978 31 C 4.530112 6.858604 6.612027 11.486152 7.766587 32 H 6.769403 7.957509 7.055239 8.848963 7.132078 33 H 5.741948 7.651899 7.229655 11.266987 8.081219 34 H 2.453674 4.203965 3.189469 7.101993 3.792257 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401299 40 H 3.782029 4.021513 2.685944 4.591381 2.147494 41 H 4.901567 7.150112 6.297528 9.789725 6.929756 42 H 7.639266 10.054103 9.632432 13.940130 10.624544 43 H 6.509123 8.770626 8.658551 13.618185 9.865807 44 H 3.392225 5.164217 5.014744 9.866619 6.127692 45 H 2.565419 3.951433 3.545403 8.112943 4.480139 46 H 2.769608 4.794694 4.199915 8.596321 5.102751 47 H 2.685561 4.465649 4.390919 9.442413 5.585121 48 H 3.436812 5.699338 5.407595 10.257411 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076680 9.033582 7.932792 6.724831 27 C 8.709872 9.618347 9.377320 8.163377 7.079400 28 C 10.090006 11.000054 10.736940 9.502259 8.441024 29 C 10.843795 11.852825 11.716168 10.537000 9.395259 30 C 10.318874 11.426598 11.451799 10.367496 9.138373 31 C 8.964745 10.095006 10.179226 9.145866 7.886337 32 H 7.897598 8.335318 8.060501 7.304350 6.809295 33 H 9.087467 10.043663 10.099971 9.205149 8.157517 34 H 5.115471 6.004641 5.847296 4.733865 3.548326 35 H 6.797514 8.066117 8.394967 7.543245 6.170640 36 H 2.929029 4.246046 5.260265 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272978 9.067204 8.694540 7.427789 6.444706 42 H 11.920671 12.919051 12.754175 11.554670 10.434259 43 H 11.041201 12.201031 12.310004 11.272541 10.010952 44 H 7.082597 8.235381 8.546615 7.776911 6.547523 45 H 5.411775 6.506781 6.803255 6.090282 4.907025 46 H 6.456045 7.444768 7.324446 6.170499 4.939493 47 H 6.779977 7.937463 8.092200 7.129665 5.816554 48 H 7.837405 8.941971 8.944476 7.836964 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631284 6.456304 7.219591 7.227885 33 H 3.152503 3.658032 4.063074 4.065658 3.606338 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760879 4.035739 4.987513 5.043777 4.091855 36 H 7.308860 8.321403 9.603041 10.028554 9.212127 37 H 8.334634 9.148354 10.513982 11.153655 10.504653 38 H 10.052116 10.639395 12.022769 12.845445 12.372770 39 H 8.157774 8.204720 9.491521 10.619049 10.590742 40 H 5.910540 6.148730 7.488534 8.492645 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912106 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319632 3.649806 4.730408 5.436797 5.220578 47 H 4.009143 4.725437 5.636444 5.960556 5.409209 48 H 2.672753 3.194917 3.929404 4.240290 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990307 4.953301 0.000000 35 H 2.825544 7.126420 4.792960 3.492465 0.000000 36 H 7.857266 8.765718 8.580898 5.244061 5.209953 37 H 9.128956 8.358053 9.264607 5.643361 6.806757 38 H 11.025918 9.087132 10.880712 7.026858 8.932870 39 H 9.444507 7.352864 9.477971 5.018013 8.082227 40 H 7.134402 6.450999 7.574984 2.764750 5.631656 41 H 3.363251 5.289464 4.212914 3.180145 4.519880 42 H 3.383837 8.000953 4.830058 6.932881 6.050253 43 H 2.132238 8.015204 4.114572 6.555060 4.560108 44 H 2.794212 5.157317 2.689425 3.641585 2.568125 45 H 4.096458 4.594619 3.789564 2.556006 3.026355 46 H 4.243853 7.403129 6.244660 2.663191 3.059892 47 H 4.431886 8.588542 6.842331 3.894753 2.516293 48 H 3.073294 7.889843 5.746787 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456948 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822779 10.110550 7.366447 5.468148 42 H 11.089898 12.235970 13.916812 11.595886 9.511476 43 H 9.717332 11.142979 13.115244 11.548805 9.243342 44 H 6.059906 7.092749 9.040055 8.291431 6.109545 45 H 4.859919 5.513375 7.323172 6.660661 4.598766 46 H 5.802610 6.887151 8.469303 6.397187 4.059775 47 H 5.352939 6.961950 8.866385 7.548827 5.158640 48 H 6.692611 8.111356 9.929696 8.104571 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471068 5.965376 4.506813 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391107 6.054260 4.763602 4.407401 47 H 4.894162 6.874332 5.987933 4.915777 4.826606 48 H 3.557138 5.135884 4.550706 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793977271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000010 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000030 0.000000067 -0.000000170 2 9 0.000000190 0.000000638 0.000000284 3 9 0.000000219 0.000000694 0.000000136 4 8 -0.000000044 0.000000045 -0.000000086 5 7 0.000000616 -0.000000232 0.000000360 6 7 -0.000000234 0.000000012 0.000000503 7 7 0.000000733 -0.000000072 0.000000257 8 7 -0.000000155 -0.000000016 -0.000000158 9 7 -0.000000509 -0.000001272 -0.000000659 10 6 -0.000000002 -0.000000359 0.000000552 11 6 0.000000031 0.000000070 0.000001142 12 6 0.000000243 0.000000044 0.000000286 13 6 0.000000051 0.000000402 0.000000038 14 6 0.000000080 0.000000154 0.000000023 15 6 -0.000000067 0.000000510 -0.000000283 16 6 0.000000034 0.000000142 -0.000000193 17 6 -0.000000190 -0.000000216 -0.000000220 18 6 -0.000000188 -0.000000275 -0.000000177 19 6 -0.000000368 -0.000001152 -0.000000459 20 6 -0.000000182 -0.000000521 -0.000000371 21 6 -0.000000234 -0.000000689 -0.000000326 22 6 -0.000000261 -0.000000864 -0.000000465 23 6 -0.000000397 -0.000000878 -0.000000481 24 6 -0.000000374 -0.000000736 -0.000000422 25 6 -0.000000314 -0.000000493 -0.000000341 26 6 0.000000217 0.000000348 0.000000230 27 6 0.000000116 0.000000509 0.000000186 28 6 0.000000072 0.000000675 0.000000311 29 6 0.000000328 0.000000846 0.000000268 30 6 0.000000274 0.000000808 0.000000343 31 6 0.000000313 0.000000532 0.000000305 32 1 0.000000278 -0.000000355 0.000000585 33 1 0.000000372 0.000000270 0.000000561 34 1 -0.000000103 -0.000000009 -0.000000110 35 1 0.000000052 0.000000460 -0.000000009 36 1 -0.000000188 -0.000000298 -0.000000312 37 1 -0.000000243 -0.000000624 -0.000000275 38 1 -0.000000340 -0.000001010 -0.000000431 39 1 -0.000000363 -0.000000750 -0.000000505 40 1 -0.000000244 -0.000000372 -0.000000403 41 1 0.000000067 0.000000382 0.000000032 42 1 0.000000290 0.000000994 0.000000373 43 1 0.000000326 0.000000943 0.000000391 44 1 0.000000253 0.000000223 0.000000367 45 1 0.000000148 0.000000007 0.000000213 46 1 -0.000000140 0.000000370 -0.000000310 47 1 -0.000000148 0.000000450 -0.000000370 48 1 -0.000000046 0.000000596 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000423 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 0.000000076 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= -5.96D-11 DEPred=-1.64D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.15706101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 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2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95497 -0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 D9 3.11611 -0.00000 0.00000 -0.00001 -0.00001 3.11610 D10 -0.00239 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.733021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927259 6.670278 2 9 0 -1.999792 10.813978 2.821633 3 9 0 2.357997 9.390880 -0.063525 4 8 0 1.085910 8.421969 4.459207 5 7 0 1.126910 11.192019 5.092794 6 7 0 2.131372 10.913722 5.954376 7 7 0 2.718917 12.602290 4.577004 8 7 0 -0.490004 7.382042 6.489536 9 7 0 3.765249 4.253740 11.995082 10 6 0 3.058249 11.782577 5.605719 11 6 0 1.499070 12.197930 4.282322 12 6 0 -0.103104 10.428082 5.111491 13 6 0 -0.055687 9.191859 4.174609 14 6 0 -1.349055 8.335759 4.370750 15 6 0 -1.361814 7.112869 3.442865 16 6 0 -1.474882 7.878248 5.800914 17 6 0 -2.192345 7.232031 8.032920 18 6 0 -0.872888 7.015632 7.765425 19 6 0 2.983653 4.723214 11.282504 20 6 0 0.122264 6.433586 8.683379 21 6 0 -0.113949 6.374953 10.060931 22 6 0 0.817859 5.813070 10.915498 23 6 0 2.013639 5.304227 10.400049 24 6 0 2.264811 5.365298 9.026980 25 6 0 1.323977 5.926352 8.180226 26 6 0 0.064273 9.651576 2.725017 27 6 0 1.173756 9.302391 1.959476 28 6 0 1.274976 9.743793 0.651904 29 6 0 0.308095 10.531837 0.054437 30 6 0 -0.803977 10.887737 0.806865 31 6 0 -0.902310 10.445324 2.112525 32 1 0 4.010741 11.832266 6.114328 33 1 0 0.857170 12.599562 3.511654 34 1 0 0.928653 7.988730 5.319981 35 1 0 -2.207875 8.968111 4.136644 36 1 0 -2.742469 7.007106 8.933758 37 1 0 -1.027051 6.786681 10.475327 38 1 0 0.628486 5.773555 11.981769 39 1 0 3.192737 4.971369 8.629070 40 1 0 1.513656 5.968906 7.114993 41 1 0 1.952168 8.688749 2.391550 42 1 0 0.426751 10.856151 -0.972143 43 1 0 -1.595488 11.502493 0.395452 44 1 0 -0.928339 11.083152 4.832835 45 1 0 -0.246576 10.104556 6.141773 46 1 0 -0.475965 6.499789 3.616253 47 1 0 -2.249457 6.504247 3.627349 48 1 0 -1.371534 7.421344 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651216 4.233782 4.797092 0.000000 5 N 5.475593 3.882957 5.598867 2.841881 0.000000 6 N 5.959710 5.185610 6.211726 3.088261 1.352301 7 N 7.659723 5.342808 5.654903 4.489506 2.188467 8 N 2.551626 5.245108 7.422207 2.772579 4.368206 9 N 9.343157 12.665883 13.182585 9.019003 10.136179 10 C 7.239517 5.854323 6.192810 4.061810 2.083728 11 C 6.630872 4.036208 5.244394 3.802614 1.344331 12 C 4.115612 2.998298 5.823538 2.421511 1.448061 13 C 4.044332 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994126 5.875229 2.438096 3.848373 15 C 3.699388 3.806725 5.596526 2.956018 5.055243 16 C 1.735502 4.215466 7.167333 2.941677 4.272216 17 C 1.718857 6.326526 9.535128 4.993429 5.945023 18 C 2.540487 6.335490 8.796186 4.092158 5.346434 19 C 8.188874 11.555019 12.284580 7.989969 9.143601 20 C 3.985441 7.619122 9.500127 4.767170 6.045187 21 C 4.700885 8.698781 10.849467 6.083523 7.030380 22 C 6.073394 9.922645 11.649536 6.968637 7.933000 23 C 6.759392 10.193007 11.238581 6.773080 7.976174 24 C 6.291681 9.294153 9.942398 5.621175 7.122031 25 C 4.977406 7.978148 9.001754 4.486732 6.107235 26 C 5.270906 2.370839 3.620097 2.358619 3.018034 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588979 4.071501 1.345110 4.034664 4.673413 29 C 7.831945 3.614321 2.348999 4.945557 5.146974 30 C 6.918260 2.344078 3.605030 4.794922 4.710637 31 C 5.604867 1.357647 4.059144 3.681562 3.682023 32 H 8.023381 6.928582 6.845275 4.787921 3.125689 33 H 6.819206 3.438993 5.032894 4.289808 2.133996 34 H 4.132128 4.774888 5.743795 0.976401 3.217449 35 H 2.844803 2.275912 6.218307 3.354301 4.120774 36 H 2.454511 7.238917 10.613587 6.056396 6.873033 37 H 4.424732 8.703124 11.371358 6.582740 7.281360 38 H 6.770798 10.780621 12.695092 7.988259 8.778733 39 H 7.115419 9.737801 9.787241 5.808023 7.447777 40 H 4.918453 7.365595 7.997121 3.640562 5.614248 41 H 6.570814 4.507722 2.585551 2.257605 3.774141 42 H 8.863671 4.503623 2.588884 5.988262 6.114449 43 H 7.352682 2.554186 4.505509 5.761390 5.438094 44 H 4.186805 2.294646 6.134992 3.358376 2.074482 45 H 3.531353 3.821043 6.767485 2.727205 2.041909 46 H 4.197095 4.643888 5.470878 2.616257 5.173626 47 H 3.436924 4.391502 6.571441 3.936282 5.960083 48 H 4.593326 3.476447 4.882480 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430663 6.419185 0.000000 9 N 9.138656 11.216995 7.629186 0.000000 10 C 1.317411 1.358429 5.721534 9.899859 0.000000 11 C 2.201082 1.318472 5.658710 11.301875 2.086848 12 C 2.437044 3.602312 3.365570 10.023496 3.474632 13 C 3.303878 4.414905 2.970346 10.007216 4.296102 14 C 4.611631 5.898663 2.477256 10.047359 5.729750 15 C 5.740777 6.933424 3.180363 10.373129 6.783883 16 C 4.716219 6.434475 1.300155 8.886154 5.985914 17 C 6.047291 8.056272 2.302716 7.749959 7.359858 18 C 5.244100 7.367350 1.381575 6.857868 6.545376 19 C 8.212047 10.349572 6.489083 1.157180 9.059032 20 C 5.617436 7.852249 2.467263 5.384277 6.834011 21 C 6.519638 8.768028 3.729679 4.825832 7.691174 22 C 7.235655 9.480719 4.874558 3.504871 8.297477 23 C 7.158513 9.363065 5.087009 2.591484 8.126859 24 C 6.343793 8.507793 4.253808 3.506637 7.315467 25 C 5.520884 7.713444 2.875412 4.828102 6.628059 26 C 4.036666 4.379920 4.430531 11.347597 4.669422 27 C 4.412782 4.486457 5.193966 11.529011 4.795594 28 C 5.497123 5.065805 6.539952 12.845615 5.645971 29 C 6.187040 5.527427 7.208930 13.926428 6.320161 30 C 5.925692 5.437317 6.684401 13.786367 6.224671 31 C 4.917565 4.882565 5.358351 12.561320 5.447631 32 H 2.097936 2.150607 6.340504 9.595707 1.080922 33 H 3.229944 2.145012 6.156718 12.250641 3.146001 34 H 3.225611 5.004197 1.936109 8.158027 4.360057 35 H 5.091033 6.137951 3.317047 10.938856 6.149103 36 H 6.920454 8.950649 3.344905 7.700852 8.217621 37 H 6.888185 9.090862 4.065636 5.629528 8.084660 38 H 8.062844 10.287471 5.831198 3.485585 9.092091 39 H 6.602427 8.653017 4.894030 3.488953 7.453275 40 H 5.116621 7.203876 2.530376 5.641518 6.201811 41 H 4.204326 4.547518 4.946229 10.732399 4.596311 42 H 7.133422 6.252683 8.281698 14.929378 7.145020 43 H 6.718465 6.108110 7.438956 14.691267 6.991609 44 H 3.263188 3.959255 4.078604 10.953009 4.120610 45 H 2.518830 4.181067 2.755410 9.197175 3.744994 46 H 5.634521 6.954914 3.005715 9.655952 6.660067 47 H 6.637032 7.922923 3.472508 10.548005 7.742510 48 H 6.093262 6.951978 4.187389 11.338396 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386051 1.551852 0.000000 14 C 4.799584 2.545370 1.563388 0.000000 15 C 5.894675 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976362 2.526768 1.506824 2.481730 17 C 7.235585 4.807746 4.826262 3.916739 4.666110 18 C 6.679402 4.390986 4.277587 3.673321 4.351210 19 C 10.347846 8.952932 8.929084 8.921613 9.276501 20 C 7.381907 5.363317 5.288548 4.937794 5.488797 21 C 8.360695 6.397260 6.525883 6.143973 6.774989 22 C 9.231983 7.472149 7.590710 7.341199 7.891812 23 C 9.231171 7.661811 7.625740 7.539917 7.941491 24 C 8.353622 6.824211 6.600969 6.600314 6.883949 25 C 7.386272 5.631986 5.349016 5.240462 5.573498 26 C 3.311762 2.515200 1.525466 2.537185 2.999010 27 C 3.726337 3.582283 2.535855 3.621215 3.663819 28 C 4.387818 4.717549 3.805883 4.764233 4.654448 29 C 4.697798 5.074805 4.347838 5.118541 5.095035 30 C 4.370290 4.385465 3.844169 4.417123 4.637813 31 C 3.680527 3.103679 2.557369 3.122408 3.617486 32 H 3.130246 4.461068 5.222077 6.632725 7.633726 33 H 1.080404 2.863028 3.589604 4.877037 5.918819 34 H 4.372582 2.656770 1.930886 2.491871 3.088193 35 H 4.918780 2.740785 2.164121 1.091901 2.153851 36 H 8.159116 5.768800 5.885698 4.952571 5.662799 37 H 8.603267 6.548604 6.813771 6.306281 7.047977 38 H 10.065386 8.330700 8.550125 8.270621 8.869495 39 H 8.601507 7.280910 6.943128 7.076743 7.226803 40 H 6.842879 5.148999 4.636391 4.618223 4.802239 41 H 4.011817 3.827206 2.732014 3.865218 3.817216 42 H 5.528077 6.121649 5.430623 6.168660 6.058335 43 H 5.016740 5.061876 4.689567 5.088411 5.348844 44 H 2.727290 1.089852 2.184439 2.817569 4.228837 45 H 3.299553 1.089373 2.176968 2.735073 4.180676 46 H 6.067390 4.219745 2.781301 2.168487 1.091173 47 H 6.848247 4.712324 3.512176 2.172051 1.091955 48 H 5.883340 4.245270 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197117 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567120 10.543407 7.385563 28 C 6.128155 8.532916 7.915704 11.880044 8.763036 29 C 6.575906 8.988721 8.556738 12.921617 9.554518 30 C 5.869213 8.216302 7.963636 12.731319 9.095979 31 C 4.530114 6.858610 6.612030 11.486156 7.766590 32 H 6.769383 7.957477 7.055206 8.848931 7.132042 33 H 5.741949 7.651914 7.229658 11.266982 8.081218 34 H 2.453667 4.203958 3.189462 7.101993 3.792252 35 H 2.120113 4.265582 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204632 6.597063 2.932288 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673201 3.401298 40 H 3.782030 4.021507 2.685943 4.591381 2.147494 41 H 4.901566 7.150110 6.297524 9.789714 6.929749 42 H 7.639268 10.054107 9.632432 13.940123 10.624542 43 H 6.509126 8.770633 8.658555 13.618188 9.865810 44 H 3.392240 5.164241 5.014766 9.866647 6.127717 45 H 2.565418 3.951438 3.545416 8.112974 4.480159 46 H 2.769608 4.794694 4.199914 8.596312 5.102747 47 H 2.685560 4.465645 4.390914 9.442400 5.585113 48 H 3.436812 5.699337 5.407594 10.257405 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076673 9.033581 7.932798 6.724838 27 C 8.709860 9.618334 9.377313 8.163377 7.079402 28 C 10.089994 11.000041 10.736932 9.502257 8.441024 29 C 10.843787 11.852817 11.716163 10.537001 9.395262 30 C 10.318871 11.426594 11.451800 10.367501 9.138379 31 C 8.964742 10.095004 10.179229 9.145874 7.886346 32 H 7.897532 8.335254 8.060467 7.304348 6.809292 33 H 9.087456 10.043651 10.099967 9.205154 8.157524 34 H 5.115457 6.004630 5.847294 4.733874 3.548336 35 H 6.797513 8.066115 8.394968 7.543247 6.170643 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272962 9.067187 8.694529 7.427786 6.444706 42 H 11.920663 12.919042 12.754169 11.554670 10.434260 43 H 11.041200 12.201030 12.310007 11.272548 10.010960 44 H 7.082609 8.235397 8.546642 7.776948 6.547560 45 H 5.411778 6.506791 6.803283 6.090325 4.907069 46 H 6.456045 7.444766 7.324438 6.170486 4.939481 47 H 6.779977 7.937459 8.092188 7.129645 5.816535 48 H 7.837404 8.941969 8.944470 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640695 5.631300 6.456330 7.219624 7.227918 33 H 3.152476 3.657979 4.063022 4.065626 3.606333 34 H 3.200944 3.616459 4.999113 5.880343 5.636884 35 H 2.760882 4.035745 4.987519 5.043784 4.091860 36 H 7.308863 8.321404 9.603042 10.028559 9.212135 37 H 8.334620 9.148336 10.513965 11.153642 10.504645 38 H 10.052106 10.639378 12.022753 12.845433 12.372764 39 H 8.157786 8.204726 9.491524 10.619054 10.590752 40 H 5.910555 6.148741 7.488542 8.492654 8.328193 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980717 4.912094 4.966468 4.032628 45 H 3.460641 4.489145 5.708233 6.127470 5.420821 46 H 3.319626 3.649804 4.730403 5.436790 5.220568 47 H 4.009143 4.725442 5.636450 5.960558 5.409208 48 H 2.672754 3.194926 3.929412 4.240291 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486610 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435657 4.990292 4.953274 0.000000 35 H 2.825547 7.126416 4.792969 3.492461 0.000000 36 H 7.857274 8.765683 8.580919 5.244054 5.209955 37 H 9.128947 8.357965 9.264589 5.643340 6.806753 38 H 11.025913 9.087051 10.880695 7.026843 8.932868 39 H 9.444520 7.352889 9.477982 5.018029 8.082231 40 H 7.134417 6.451028 7.575000 2.764776 5.631660 41 H 3.363251 5.289471 4.212851 3.180145 4.519885 42 H 3.383837 8.000990 4.830028 6.932880 6.050260 43 H 2.132238 8.015241 4.114584 6.555059 4.560112 44 H 2.794207 5.157315 2.689435 3.641590 2.568130 45 H 4.096456 4.594614 3.789569 2.556017 3.026342 46 H 4.243844 7.403122 6.244631 2.663191 3.059891 47 H 4.431883 8.588535 6.842323 3.894750 2.516295 48 H 3.073286 7.889852 5.746769 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822758 10.110529 7.366450 5.468159 42 H 11.089904 12.235958 13.916800 11.595889 9.511483 43 H 9.717342 11.142974 13.115240 11.548816 9.243354 44 H 6.059933 7.092750 9.040065 8.291475 6.109591 45 H 4.859924 5.513359 7.323173 6.660716 4.598824 46 H 5.802609 6.887154 8.469303 6.397170 4.059756 47 H 5.352933 6.961956 8.866386 7.548801 5.158611 48 H 6.692608 8.111357 9.929696 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965364 4.506806 0.000000 45 H 4.571998 7.185127 6.065805 1.770810 0.000000 46 H 3.491027 6.391100 6.054249 4.763605 4.407405 47 H 4.894171 6.874336 5.987930 4.915783 4.826602 48 H 3.557153 5.135885 4.550696 4.420697 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796371819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000016 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2136 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000126 0.000000112 -0.000000161 2 9 0.000000286 0.000000582 0.000000332 3 9 0.000000109 0.000000699 0.000000224 4 8 0.000000037 0.000000193 0.000000067 5 7 -0.000000053 0.000000296 0.000000738 6 7 0.000000505 -0.000000539 0.000000089 7 7 -0.000000022 0.000000137 0.000001119 8 7 -0.000000079 -0.000000176 -0.000000219 9 7 -0.000000429 -0.000001304 -0.000000536 10 6 0.000000464 -0.000000180 0.000000618 11 6 0.000000665 -0.000000136 -0.000000035 12 6 0.000000070 0.000000224 0.000000299 13 6 0.000000122 0.000000060 0.000000049 14 6 -0.000000106 0.000000413 -0.000000089 15 6 -0.000000052 0.000000403 -0.000000247 16 6 -0.000000144 0.000000045 -0.000000126 17 6 -0.000000120 -0.000000179 -0.000000280 18 6 -0.000000131 -0.000000243 -0.000000274 19 6 -0.000000514 -0.000001071 -0.000000641 20 6 -0.000000264 -0.000000461 -0.000000333 21 6 -0.000000281 -0.000000698 -0.000000323 22 6 -0.000000362 -0.000000895 -0.000000414 23 6 -0.000000259 -0.000000945 -0.000000465 24 6 -0.000000285 -0.000000716 -0.000000380 25 6 -0.000000264 -0.000000479 -0.000000394 26 6 0.000000087 0.000000517 0.000000163 27 6 0.000000135 0.000000451 0.000000130 28 6 0.000000356 0.000000625 0.000000096 29 6 0.000000217 0.000000851 0.000000350 30 6 0.000000250 0.000000832 0.000000355 31 6 0.000000129 0.000000689 0.000000265 32 1 0.000000237 -0.000000422 0.000000581 33 1 0.000000347 0.000000237 0.000000707 34 1 0.000000068 -0.000000119 -0.000000017 35 1 0.000000052 0.000000376 0.000000040 36 1 -0.000000198 -0.000000251 -0.000000294 37 1 -0.000000229 -0.000000693 -0.000000309 38 1 -0.000000360 -0.000001047 -0.000000418 39 1 -0.000000352 -0.000000685 -0.000000494 40 1 -0.000000234 -0.000000321 -0.000000376 41 1 0.000000083 0.000000303 0.000000061 42 1 0.000000328 0.000000985 0.000000345 43 1 0.000000361 0.000000939 0.000000437 44 1 0.000000150 0.000000181 0.000000370 45 1 0.000000102 -0.000000096 0.000000261 46 1 -0.000000127 0.000000350 -0.000000328 47 1 -0.000000123 0.000000509 -0.000000358 48 1 -0.000000043 0.000000648 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000070 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= 1.00D-11 DEPred=-2.73D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.26690987D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561920D-03 Quartic linear search produced a step of -0.63184. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.253953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927269 6.670279 2 9 0 -1.999783 10.813985 2.821642 3 9 0 2.357992 9.390873 -0.063529 4 8 0 1.085911 8.421959 4.459204 5 7 0 1.126915 11.192016 5.092788 6 7 0 2.131393 10.913712 5.954349 7 7 0 2.718902 12.602308 4.576998 8 7 0 -0.490007 7.382035 6.489535 9 7 0 3.765246 4.253745 11.995087 10 6 0 3.058257 11.782582 5.605693 11 6 0 1.499056 12.197943 4.282326 12 6 0 -0.103095 10.428074 5.111494 13 6 0 -0.055683 9.191853 4.174609 14 6 0 -1.349054 8.335756 4.370750 15 6 0 -1.361814 7.112866 3.442865 16 6 0 -1.474882 7.878246 5.800914 17 6 0 -2.192345 7.232039 8.032922 18 6 0 -0.872891 7.015631 7.765426 19 6 0 2.983650 4.723217 11.282508 20 6 0 0.122261 6.433585 8.683380 21 6 0 -0.113961 6.374935 10.060930 22 6 0 0.817846 5.813053 10.915498 23 6 0 2.013636 5.304227 10.400053 24 6 0 2.264816 5.365314 9.026986 25 6 0 1.323981 5.926366 8.180231 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173756 9.302385 1.959474 28 6 0 1.274975 9.743789 0.651903 29 6 0 0.308096 10.531839 0.054440 30 6 0 -0.803973 10.887743 0.806872 31 6 0 -0.902305 10.445327 2.112530 32 1 0 4.010756 11.832270 6.114289 33 1 0 0.857141 12.599581 3.511673 34 1 0 0.928655 7.988719 5.319977 35 1 0 -2.207873 8.968110 4.136642 36 1 0 -2.742470 7.007122 8.933761 37 1 0 -1.027070 6.786650 10.475324 38 1 0 0.628467 5.773527 11.981768 39 1 0 3.192748 4.971398 8.629078 40 1 0 1.513668 5.968933 7.115000 41 1 0 1.952166 8.688737 2.391544 42 1 0 0.426751 10.856156 -0.972139 43 1 0 -1.595481 11.502504 0.395462 44 1 0 -0.928335 11.083141 4.832848 45 1 0 -0.246557 10.104545 6.141777 46 1 0 -0.475969 6.499782 3.616256 47 1 0 -2.249461 6.504248 3.627346 48 1 0 -1.371530 7.421341 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233781 4.797092 0.000000 5 N 5.475591 3.882944 5.598864 2.841888 0.000000 6 N 5.959721 5.185597 6.211703 3.088256 1.352301 7 N 7.659720 5.342787 5.654915 4.489527 2.188467 8 N 2.551626 5.245106 7.422208 2.772581 4.368214 9 N 9.343158 12.665876 13.182590 9.019002 10.136179 10 C 7.239524 5.854306 6.192796 4.061819 2.083728 11 C 6.630863 4.036188 5.244413 3.802634 1.344331 12 C 4.115606 2.998296 5.823539 2.421511 1.448062 13 C 4.044329 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699391 3.806731 5.596524 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272220 17 C 1.718857 6.326520 9.535128 4.993430 5.945023 18 C 2.540487 6.335485 8.796188 4.092160 5.346439 19 C 8.188875 11.555013 12.284585 7.989968 9.143603 20 C 3.985441 7.619117 9.500130 4.767172 6.045192 21 C 4.700884 8.698780 10.849476 6.083531 7.030397 22 C 6.073393 9.922644 11.649544 6.968643 7.933014 23 C 6.759393 10.193001 11.238585 6.773080 7.976176 24 C 6.291683 9.294144 9.942398 5.621168 7.122021 25 C 4.977408 7.978138 9.001753 4.486725 6.107225 26 C 5.270903 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659311 28 C 7.588976 4.071502 1.345110 4.034664 4.673408 29 C 7.831941 3.614321 2.348999 4.945557 5.146965 30 C 6.918255 2.344078 3.605030 4.794922 4.710625 31 C 5.604862 1.357647 4.059144 3.681562 3.682012 32 H 8.023394 6.928565 6.845253 4.787927 3.125689 33 H 6.819188 3.438970 5.032935 4.289834 2.133996 34 H 4.132130 4.774888 5.743795 0.976401 3.217458 35 H 2.844802 2.275913 6.218303 3.354302 4.120774 36 H 2.454511 7.238908 10.613587 6.056396 6.873031 37 H 4.424731 8.703128 11.371370 6.582753 7.281387 38 H 6.770797 10.780622 12.695103 7.988268 8.778754 39 H 7.115421 9.737788 9.787237 5.808010 7.447758 40 H 4.918456 7.365581 7.997114 3.640545 5.614225 41 H 6.570813 4.507722 2.585551 2.257605 3.774144 42 H 8.863667 4.503623 2.588884 5.988262 6.114439 43 H 7.352677 2.554187 4.505509 5.761390 5.438080 44 H 4.186786 2.294645 6.135001 3.358376 2.074482 45 H 3.531353 3.821047 6.767483 2.727200 2.041910 46 H 4.197097 4.643895 5.470883 2.616256 5.173630 47 H 3.436930 4.391507 6.571438 3.936282 5.960085 48 H 4.593330 3.476457 4.882473 3.361001 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430677 6.419201 0.000000 9 N 9.138663 11.217014 7.629186 0.000000 10 C 1.317411 1.358429 5.721552 9.899877 0.000000 11 C 2.201082 1.318472 5.658720 11.301884 2.086848 12 C 2.437045 3.602312 3.365568 10.023485 3.474633 13 C 3.303873 4.414912 2.970346 10.007212 4.296103 14 C 4.611633 5.898668 2.477256 10.047358 5.729755 15 C 5.740774 6.933433 3.180361 10.373130 6.783886 16 C 4.716229 6.434482 1.300156 8.886154 5.985925 17 C 6.047305 8.056275 2.302716 7.749960 7.359871 18 C 5.244116 7.367362 1.381575 6.857869 6.545394 19 C 8.212055 10.349592 6.489083 1.157180 9.059052 20 C 5.617452 7.852266 2.467263 5.384278 6.834032 21 C 6.519672 8.768057 3.729682 4.825832 7.691213 22 C 7.235684 9.480748 4.874560 3.504871 8.297514 23 C 7.158524 9.363085 5.087009 2.591484 8.126881 24 C 6.343786 8.507801 4.253806 3.506637 7.315471 25 C 5.520877 7.713449 2.875409 4.828102 6.628062 26 C 4.036650 4.379921 4.430532 11.347594 4.669412 27 C 4.412762 4.486469 5.193968 11.529012 4.795585 28 C 5.497100 5.065809 6.539953 12.845617 5.645955 29 C 6.187016 5.527419 7.208930 13.926429 6.320139 30 C 5.925671 5.437300 6.684401 13.786365 6.224648 31 C 4.917548 4.882552 5.358350 12.561316 5.447613 32 H 2.097936 2.150607 6.340525 9.595734 1.080922 33 H 3.229944 2.145012 6.156724 12.250648 3.146001 34 H 3.225615 5.004220 1.936113 8.158025 4.360073 35 H 5.091037 6.137950 3.317047 10.938855 6.149105 36 H 6.920469 8.950647 3.344905 7.700855 8.217633 37 H 6.888232 9.090899 4.065641 5.629527 8.084710 38 H 8.062882 10.287507 5.831201 3.485584 9.092137 39 H 6.602404 8.653015 4.894027 3.488954 7.453265 40 H 5.116594 7.203868 2.530371 5.641518 6.201796 41 H 4.204309 4.547541 4.946231 10.732402 4.596310 42 H 7.133397 6.252673 8.281699 14.929378 7.144996 43 H 6.718445 6.108086 7.438956 14.691263 6.991583 44 H 3.263190 3.959251 4.078594 10.952992 4.120610 45 H 2.518835 4.181065 2.755406 9.197155 3.744995 46 H 5.634518 6.954930 3.005712 9.655952 6.660074 47 H 6.637033 7.922930 3.472509 10.548012 7.742515 48 H 6.093252 6.951981 4.187386 11.338395 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976360 2.526768 1.506824 2.481731 17 C 7.235580 4.807738 4.826259 3.916739 4.666113 18 C 6.679407 4.390980 4.277585 3.673321 4.351211 19 C 10.347855 8.952921 8.929081 8.921613 9.276502 20 C 7.381915 5.363310 5.288546 4.937793 5.488798 21 C 8.360713 6.397263 6.525887 6.143975 6.774988 22 C 9.232001 7.472149 7.590713 7.341200 7.891811 23 C 9.231180 7.661801 7.625737 7.539917 7.941492 24 C 8.353622 6.824193 6.600960 6.600312 6.883951 25 C 7.386270 5.631967 5.349007 5.240460 5.573501 26 C 3.311766 2.515200 1.525465 2.537184 2.999012 27 C 3.726354 3.582283 2.535855 3.621214 3.663818 28 C 4.387829 4.717550 3.805882 4.764232 4.654448 29 C 4.697797 5.074805 4.347837 5.118540 5.095037 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680517 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222077 6.632730 7.633728 33 H 1.080404 2.863027 3.589616 4.877040 5.918830 34 H 4.372602 2.656770 1.930886 2.491872 3.088191 35 H 4.918777 2.740788 2.164122 1.091901 2.153851 36 H 8.159106 5.768790 5.885695 4.952570 5.662803 37 H 8.603292 6.548616 6.813780 6.306285 7.047975 38 H 10.065409 8.330705 8.550131 8.270623 8.869493 39 H 8.601499 7.280885 6.943114 7.076739 7.226806 40 H 6.842866 5.148970 4.636375 4.618218 4.802244 41 H 4.011843 3.827207 2.732014 3.865217 3.817212 42 H 5.528076 6.121649 5.430623 6.168659 6.058337 43 H 5.016723 5.061875 4.689567 5.088411 5.348850 44 H 2.727286 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176968 2.735078 4.180678 46 H 6.067405 4.219745 2.781302 2.168488 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245270 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452833 2.418638 25 C 4.159882 3.753803 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297673 6.772066 27 C 4.878536 7.245947 6.567121 10.543409 7.385565 28 C 6.128154 8.532915 7.915705 11.880046 8.763038 29 C 6.575905 8.988719 8.556737 12.921617 9.554519 30 C 5.869212 8.216298 7.963635 12.731317 9.095978 31 C 4.530113 6.858605 6.612028 11.486152 7.766587 32 H 6.769397 7.957496 7.055230 8.848959 7.132070 33 H 5.741947 7.651899 7.229655 11.266989 8.081220 34 H 2.453670 4.203960 3.189465 7.101991 3.792254 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821020 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782027 4.021511 2.685943 4.591381 2.147494 41 H 4.901566 7.150111 6.297526 9.789717 6.929752 42 H 7.639267 10.054104 9.632432 13.940124 10.624542 43 H 6.509124 8.770628 8.658553 13.618185 9.865808 44 H 3.392229 5.164221 5.014751 9.866630 6.127701 45 H 2.565419 3.951432 3.545408 8.112955 4.480147 46 H 2.769607 4.794694 4.199912 8.596312 5.102745 47 H 2.685562 4.465652 4.390918 9.442406 5.585117 48 H 3.436812 5.699339 5.407594 10.257404 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076676 9.033580 7.932792 6.724831 27 C 8.709866 9.618341 9.377315 8.163373 7.079398 28 C 10.090001 11.000047 10.736934 9.502255 8.441021 29 C 10.843792 11.852821 11.716164 10.536997 9.395258 30 C 10.318874 11.426596 11.451798 10.367495 9.138373 31 C 8.964744 10.095005 10.179226 9.145867 7.886339 32 H 7.897581 8.335302 8.060496 7.304357 6.809300 33 H 9.087465 10.043661 10.099972 9.205153 8.157522 34 H 5.115465 6.004636 5.847293 4.733866 3.548327 35 H 6.797515 8.066117 8.394968 7.543245 6.170640 36 H 2.929032 4.246049 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272971 9.067195 8.694532 7.427784 6.444703 42 H 11.920668 12.919046 12.754170 11.554667 10.434257 43 H 11.041202 12.201031 12.310004 11.272542 10.010954 44 H 7.082602 8.235387 8.546625 7.776924 6.547536 45 H 5.411777 6.506786 6.803266 6.090298 4.907042 46 H 6.456041 7.444763 7.324437 6.170488 4.939483 47 H 6.779977 7.937461 8.092194 7.129655 5.816545 48 H 7.837403 8.941967 8.944469 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456308 7.219597 7.227892 33 H 3.152493 3.658014 4.063055 4.065645 3.606333 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035742 4.987515 5.043780 4.091857 36 H 7.308859 8.321402 9.603040 10.028556 9.212129 37 H 8.334630 9.148347 10.513976 11.153651 10.504652 38 H 10.052112 10.639387 12.022761 12.845440 12.372768 39 H 8.157775 8.204718 9.491517 10.619046 10.590742 40 H 5.910542 6.148731 7.488534 8.492645 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489143 5.708232 6.127470 5.420823 46 H 3.319631 3.649808 4.730409 5.436798 5.220577 47 H 4.009143 4.725440 5.636448 5.960558 5.409209 48 H 2.672753 3.194920 3.929408 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990307 4.953295 0.000000 35 H 2.825545 7.126419 4.792961 3.492463 0.000000 36 H 7.857268 8.765702 8.580900 5.244056 5.209954 37 H 9.128954 8.358026 9.264602 5.643353 6.806758 38 H 11.025916 9.087110 10.880708 7.026851 8.932871 39 H 9.444509 7.352881 9.477978 5.018016 8.082227 40 H 7.134405 6.451015 7.574991 2.764757 5.631655 41 H 3.363251 5.289463 4.212893 3.180145 4.519882 42 H 3.383837 8.000959 4.830045 6.932880 6.050256 43 H 2.132238 8.015212 4.114573 6.555059 4.560110 44 H 2.794211 5.157316 2.689427 3.641587 2.568127 45 H 4.096458 4.594617 3.789565 2.556012 3.026352 46 H 4.243852 7.403127 6.244651 2.663188 3.059891 47 H 4.431885 8.588540 6.842328 3.894750 2.516293 48 H 3.073292 7.889845 5.746780 3.763160 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822770 10.110540 7.366443 5.468149 42 H 11.089900 12.235967 13.916807 11.595882 9.511475 43 H 9.717335 11.142980 13.115243 11.548806 9.243344 44 H 6.059910 7.092751 9.040060 8.291447 6.109560 45 H 4.859916 5.513371 7.323174 6.660681 4.598787 46 H 5.802610 6.887149 8.469298 6.397174 4.059762 47 H 5.352942 6.961953 8.866385 7.548814 5.158627 48 H 6.692612 8.111356 9.929694 8.104561 5.718491 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491028 6.391108 6.054259 4.763603 4.407403 47 H 4.894167 6.874335 5.987932 4.915778 4.826606 48 H 3.557143 5.135886 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796799498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000020 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000014 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 71. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000156 0.000000076 -0.000000150 2 9 0.000000235 0.000000603 0.000000327 3 9 0.000000166 0.000000682 0.000000177 4 8 0.000000048 0.000000094 0.000000025 5 7 0.000000100 -0.000000028 0.000000527 6 7 0.000000258 -0.000000217 0.000000441 7 7 0.000000372 -0.000000110 0.000000798 8 7 -0.000000112 -0.000000035 -0.000000156 9 7 -0.000000453 -0.000001305 -0.000000561 10 6 0.000000318 -0.000000169 0.000000477 11 6 0.000000370 0.000000111 0.000000466 12 6 0.000000167 0.000000101 0.000000252 13 6 0.000000060 0.000000180 0.000000117 14 6 0.000000013 0.000000324 -0.000000074 15 6 -0.000000118 0.000000434 -0.000000270 16 6 -0.000000003 0.000000056 -0.000000089 17 6 -0.000000117 -0.000000232 -0.000000269 18 6 -0.000000159 -0.000000251 -0.000000281 19 6 -0.000000455 -0.000001095 -0.000000589 20 6 -0.000000253 -0.000000458 -0.000000368 21 6 -0.000000259 -0.000000663 -0.000000332 22 6 -0.000000357 -0.000000888 -0.000000388 23 6 -0.000000322 -0.000000918 -0.000000444 24 6 -0.000000318 -0.000000683 -0.000000477 25 6 -0.000000253 -0.000000522 -0.000000394 26 6 0.000000117 0.000000440 0.000000143 27 6 0.000000147 0.000000470 0.000000115 28 6 0.000000194 0.000000684 0.000000170 29 6 0.000000264 0.000000826 0.000000326 30 6 0.000000293 0.000000824 0.000000336 31 6 0.000000194 0.000000632 0.000000231 32 1 0.000000231 -0.000000421 0.000000572 33 1 0.000000348 0.000000283 0.000000643 34 1 -0.000000046 -0.000000010 -0.000000083 35 1 0.000000078 0.000000424 0.000000041 36 1 -0.000000206 -0.000000293 -0.000000290 37 1 -0.000000239 -0.000000688 -0.000000293 38 1 -0.000000359 -0.000001045 -0.000000419 39 1 -0.000000341 -0.000000713 -0.000000497 40 1 -0.000000233 -0.000000351 -0.000000348 41 1 0.000000070 0.000000336 0.000000063 42 1 0.000000317 0.000000986 0.000000366 43 1 0.000000341 0.000000945 0.000000437 44 1 0.000000240 0.000000215 0.000000396 45 1 0.000000080 -0.000000101 0.000000223 46 1 -0.000000110 0.000000354 -0.000000333 47 1 -0.000000109 0.000000503 -0.000000354 48 1 -0.000000041 0.000000615 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.27D-11 DEPred=-2.25D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.78558115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 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D84 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 -0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.986039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927256 6.670274 2 9 0 -1.999782 10.813990 2.821647 3 9 0 2.357984 9.390869 -0.063536 4 8 0 1.085912 8.421957 4.459201 5 7 0 1.126919 11.192013 5.092790 6 7 0 2.131399 10.913705 5.954349 7 7 0 2.718910 12.602303 4.577000 8 7 0 -0.490005 7.382038 6.489535 9 7 0 3.765245 4.253755 11.995095 10 6 0 3.058264 11.782574 5.605693 11 6 0 1.499062 12.197940 4.282328 12 6 0 -0.103092 10.428072 5.111495 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349054 8.335757 4.370749 15 6 0 -1.361818 7.112869 3.442862 16 6 0 -1.474882 7.878245 5.800913 17 6 0 -2.192348 7.232028 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983650 4.723225 11.282514 20 6 0 0.122261 6.433586 8.683380 21 6 0 -0.113966 6.374931 10.060930 22 6 0 0.817842 5.813052 10.915499 23 6 0 2.013636 5.304234 10.400057 24 6 0 2.264821 5.365326 9.026991 25 6 0 1.323986 5.926375 8.180234 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173752 9.302384 1.959471 28 6 0 1.274969 9.743788 0.651900 29 6 0 0.308091 10.531841 0.054439 30 6 0 -0.803975 10.887747 0.806874 31 6 0 -0.902306 10.445331 2.112532 32 1 0 4.010764 11.832259 6.114288 33 1 0 0.857147 12.599581 3.511677 34 1 0 0.928657 7.988719 5.319976 35 1 0 -2.207872 8.968113 4.136644 36 1 0 -2.742473 7.007106 8.933755 37 1 0 -1.027078 6.786639 10.475321 38 1 0 0.628458 5.773521 11.981768 39 1 0 3.192757 4.971416 8.629086 40 1 0 1.513676 5.968945 7.115004 41 1 0 1.952162 8.688734 2.391539 42 1 0 0.426744 10.856158 -0.972140 43 1 0 -1.595483 11.502510 0.395466 44 1 0 -0.928331 11.083141 4.832851 45 1 0 -0.246554 10.104541 6.141777 46 1 0 -0.475971 6.499785 3.616248 47 1 0 -2.249463 6.504250 3.627345 48 1 0 -1.371537 7.421346 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475600 3.882944 5.598869 2.841888 0.000000 6 N 5.959730 5.185597 6.211707 3.088255 1.352301 7 N 7.659729 5.342787 5.654922 4.489526 2.188467 8 N 2.551626 5.245105 7.422209 2.772581 4.368210 9 N 9.343158 12.665874 13.182599 9.019005 10.136173 10 C 7.239533 5.854306 6.192802 4.061817 2.083729 11 C 6.630872 4.036188 5.244418 3.802633 1.344332 12 C 4.115614 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848374 15 C 3.699386 3.806731 5.596520 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326522 9.535128 4.993433 5.945029 18 C 2.540488 6.335485 8.796189 4.092161 5.346439 19 C 8.188875 11.555011 12.284592 7.989971 9.143596 20 C 3.985441 7.619116 9.500133 4.767173 6.045189 21 C 4.700883 8.698780 10.849480 6.083534 7.030398 22 C 6.073393 9.922642 11.649550 6.968647 7.933013 23 C 6.759393 10.192999 11.238591 6.773082 7.976170 24 C 6.291683 9.294142 9.942402 5.621168 7.122011 25 C 4.977408 7.978137 9.001756 4.486725 6.107216 26 C 5.270905 2.370839 3.620097 2.358620 3.018031 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673412 29 C 7.831941 3.614321 2.348999 4.945557 5.146968 30 C 6.918256 2.344078 3.605030 4.794923 4.710627 31 C 5.604864 1.357647 4.059144 3.681562 3.682014 32 H 8.023403 6.928565 6.845258 4.787925 3.125689 33 H 6.819197 3.438971 5.032941 4.289834 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217454 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238910 10.613587 6.056399 6.873039 37 H 4.424730 8.703128 11.371375 6.582758 7.281392 38 H 6.770796 10.780621 12.695110 7.988273 8.778755 39 H 7.115422 9.737786 9.787241 5.808009 7.447745 40 H 4.918457 7.365579 7.997115 3.640542 5.614212 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114443 43 H 7.352678 2.554187 4.505509 5.761391 5.438082 44 H 4.186796 2.294644 6.135002 3.358376 2.074482 45 H 3.531363 3.821046 6.767485 2.727199 2.041910 46 H 4.197094 4.643894 5.470875 2.616255 5.173629 47 H 3.436921 4.391509 6.571434 3.936281 5.960085 48 H 4.593324 3.476456 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419197 0.000000 9 N 9.138654 11.217005 7.629187 0.000000 10 C 1.317411 1.358429 5.721548 9.899868 0.000000 11 C 2.201082 1.318472 5.658716 11.301877 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303873 4.414912 2.970345 10.007213 4.296103 14 C 4.611633 5.898668 2.477256 10.047360 5.729754 15 C 5.740774 6.933433 3.180366 10.373138 6.783886 16 C 4.716230 6.434483 1.300155 8.886155 5.985926 17 C 6.047311 8.056281 2.302716 7.749959 7.359878 18 C 5.244116 7.367361 1.381575 6.857869 6.545394 19 C 8.212047 10.349583 6.489084 1.157180 9.059043 20 C 5.617448 7.852262 2.467263 5.384278 6.834028 21 C 6.519673 8.768058 3.729682 4.825832 7.691214 22 C 7.235683 9.480747 4.874560 3.504870 8.297513 23 C 7.158516 9.363077 5.087010 2.591483 8.126873 24 C 6.343772 8.507788 4.253807 3.506637 7.315456 25 C 5.520864 7.713437 2.875410 4.828102 6.628049 26 C 4.036652 4.379923 4.430532 11.347597 4.669413 27 C 4.412765 4.486472 5.193968 11.529018 4.795588 28 C 5.497104 5.065815 6.539954 12.845623 5.645959 29 C 6.187019 5.527423 7.208930 13.926433 6.320143 30 C 5.925673 5.437303 6.684401 13.786367 6.224651 31 C 4.917550 4.882553 5.358350 12.561317 5.447615 32 H 2.097936 2.150607 6.340520 9.595723 1.080922 33 H 3.229944 2.145012 6.156721 12.250642 3.146001 34 H 3.225610 5.004215 1.936114 8.158027 4.360068 35 H 5.091036 6.137949 3.317046 10.938855 6.149104 36 H 6.920477 8.950656 3.344906 7.700853 8.217642 37 H 6.888239 9.090906 4.065641 5.629527 8.084718 38 H 8.062884 10.287509 5.831201 3.485584 9.092139 39 H 6.602386 8.652997 4.894028 3.488954 7.453245 40 H 5.116577 7.203852 2.530372 5.641518 6.201778 41 H 4.204312 4.547545 4.946232 10.732409 4.596313 42 H 7.133401 6.252679 8.281699 14.929384 7.145000 43 H 6.718446 6.108089 7.438955 14.691264 6.991585 44 H 3.263191 3.959252 4.078590 10.952986 4.120611 45 H 2.518836 4.181066 2.755400 9.197149 3.744997 46 H 5.634517 6.954928 3.005719 9.655964 6.660072 47 H 6.637032 7.922930 3.472511 10.548018 7.742514 48 H 6.093254 6.951983 4.187391 11.338405 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976361 2.526769 1.506824 2.481731 17 C 7.235586 4.807743 4.826262 3.916738 4.666111 18 C 6.679407 4.390980 4.277586 3.673322 4.351213 19 C 10.347848 8.952917 8.929081 8.921614 9.276509 20 C 7.381912 5.363308 5.288547 4.937794 5.488802 21 C 8.360714 6.397263 6.525889 6.143976 6.774991 22 C 9.232000 7.472148 7.590715 7.341201 7.891815 23 C 9.231174 7.661797 7.625737 7.539918 7.941499 24 C 8.353612 6.824186 6.600959 6.600314 6.883960 25 C 7.386260 5.631961 5.349006 5.240462 5.573509 26 C 3.311768 2.515201 1.525466 2.537184 2.999010 27 C 3.726357 3.582285 2.535855 3.621213 3.663815 28 C 4.387834 4.717551 3.805883 4.764230 4.654445 29 C 4.697801 5.074806 4.347838 5.118539 5.095034 30 C 4.370282 4.385465 3.844169 4.417122 4.637815 31 C 3.680519 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222077 6.632729 7.633727 33 H 1.080404 2.863027 3.589617 4.877040 5.918830 34 H 4.372598 2.656767 1.930886 2.491874 3.088195 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159115 5.768797 5.885698 4.952570 5.662800 37 H 8.603297 6.548619 6.813783 6.306285 7.047976 38 H 10.065410 8.330706 8.550133 8.270624 8.869497 39 H 8.601485 7.280876 6.943112 7.076741 7.226817 40 H 6.842853 5.148961 4.636372 4.618220 4.802255 41 H 4.011846 3.827209 2.732014 3.865215 3.817210 42 H 5.528080 6.121650 5.430623 6.168658 6.058334 43 H 5.016725 5.061875 4.689567 5.088411 5.348848 44 H 2.727286 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297675 6.772067 27 C 4.878536 7.245948 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988719 8.556738 12.921621 9.554520 30 C 5.869212 8.216299 7.963635 12.731318 9.095978 31 C 4.530113 6.858607 6.612028 11.486153 7.766588 32 H 6.769397 7.957503 7.055230 8.848948 7.132066 33 H 5.741949 7.651905 7.229656 11.266983 8.081217 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120112 4.265581 4.331560 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789723 6.929755 42 H 7.639266 10.054105 9.632432 13.940128 10.624544 43 H 6.509124 8.770629 8.658552 13.618185 9.865808 44 H 3.392230 5.164227 5.014750 9.866624 6.127698 45 H 2.565419 3.951437 3.545407 8.112950 4.480144 46 H 2.769609 4.794695 4.199917 8.596324 5.102754 47 H 2.685560 4.465646 4.390917 9.442411 5.585119 48 H 3.436812 5.699337 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076679 9.033581 7.932792 6.724831 27 C 8.709870 9.618345 9.377319 8.163376 7.079400 28 C 10.090004 11.000052 10.736938 9.502258 8.441023 29 C 10.843795 11.852824 11.716167 10.536999 9.395259 30 C 10.318875 11.426598 11.451800 10.367496 9.138373 31 C 8.964745 10.095006 10.179227 9.145867 7.886339 32 H 7.897582 8.335301 8.060487 7.304340 6.809285 33 H 9.087466 10.043660 10.099967 9.205144 8.157514 34 H 5.115468 6.004639 5.847295 4.733866 3.548327 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246047 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067201 8.694537 7.427787 6.444705 42 H 11.920671 12.919050 12.754174 11.554669 10.434258 43 H 11.041202 12.201032 12.310004 11.272542 10.010953 44 H 7.082602 8.235385 8.546621 7.776917 6.547529 45 H 5.411777 6.506784 6.803261 6.090289 4.907033 46 H 6.456048 7.444772 7.324449 6.170501 4.939495 47 H 6.779976 7.937462 8.092198 7.129662 5.816552 48 H 7.837406 8.941973 8.944478 7.836966 6.554092 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631288 6.456312 7.219601 7.227894 33 H 3.152495 3.658018 4.063060 4.065650 3.606337 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308862 8.321404 9.603041 10.028556 9.212130 37 H 8.334633 9.148352 10.513980 11.153654 10.504653 38 H 10.052115 10.639392 12.022767 12.845443 12.372770 39 H 8.157775 8.204720 9.491520 10.619048 10.590743 40 H 5.910541 6.148731 7.488534 8.492645 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966477 4.032634 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319627 3.649802 4.730403 5.436792 5.220572 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194920 3.929406 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990301 4.953292 0.000000 35 H 2.825545 7.126418 4.792962 3.492464 0.000000 36 H 7.857270 8.765712 8.580907 5.244060 5.209954 37 H 9.128956 8.358035 9.264607 5.643357 6.806756 38 H 11.025918 9.087113 10.880709 7.026855 8.932869 39 H 9.444509 7.352857 9.477966 5.018015 8.082228 40 H 7.134404 6.450994 7.574981 2.764753 5.631657 41 H 3.363251 5.289466 4.212896 3.180145 4.519881 42 H 3.383837 8.000964 4.830051 6.932881 6.050255 43 H 2.132238 8.015214 4.114576 6.555060 4.560110 44 H 2.794211 5.157317 2.689428 3.641585 2.568127 45 H 4.096457 4.594618 3.789565 2.556009 3.026350 46 H 4.243848 7.403125 6.244649 2.663193 3.059891 47 H 4.431886 8.588539 6.842329 3.894753 2.516294 48 H 3.073291 7.889846 5.746782 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822776 10.110547 7.366445 5.468148 42 H 11.089900 12.235969 13.916811 11.595885 9.511475 43 H 9.717336 11.142980 13.115244 11.548806 9.243344 44 H 6.059917 7.092753 9.040060 8.291438 6.109552 45 H 4.859924 5.513374 7.323174 6.660671 4.598776 46 H 5.802610 6.887154 8.469307 6.397188 4.059776 47 H 5.352934 6.961950 8.866385 7.548824 5.158637 48 H 6.692608 8.111357 9.929698 8.104574 5.718503 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770809 0.000000 46 H 3.491022 6.391101 6.054254 4.763602 4.407402 47 H 4.894164 6.874333 5.987933 4.915779 4.826604 48 H 3.557143 5.135883 4.550702 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794564814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2300 239. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 0.000000180 -0.000000150 2 9 0.000000237 0.000000588 0.000000275 3 9 0.000000196 0.000000710 0.000000175 4 8 0.000000016 0.000000142 -0.000000071 5 7 0.000000427 -0.000000140 0.000000473 6 7 0.000000037 -0.000000155 0.000000336 7 7 0.000000495 -0.000000032 0.000000631 8 7 -0.000000215 -0.000000215 -0.000000091 9 7 -0.000000450 -0.000001301 -0.000000615 10 6 0.000000141 -0.000000289 0.000000575 11 6 0.000000189 0.000000072 0.000000723 12 6 0.000000212 0.000000068 0.000000274 13 6 0.000000093 0.000000301 0.000000071 14 6 -0.000000023 0.000000237 -0.000000071 15 6 -0.000000039 0.000000481 -0.000000244 16 6 0.000000076 0.000000051 -0.000000089 17 6 -0.000000137 -0.000000194 -0.000000205 18 6 -0.000000050 -0.000000197 -0.000000432 19 6 -0.000000510 -0.000001074 -0.000000566 20 6 -0.000000229 -0.000000515 -0.000000327 21 6 -0.000000246 -0.000000637 -0.000000372 22 6 -0.000000236 -0.000000902 -0.000000456 23 6 -0.000000320 -0.000000923 -0.000000486 24 6 -0.000000360 -0.000000745 -0.000000361 25 6 -0.000000331 -0.000000514 -0.000000358 26 6 0.000000162 0.000000410 0.000000218 27 6 0.000000156 0.000000481 0.000000155 28 6 0.000000167 0.000000649 0.000000258 29 6 0.000000290 0.000000861 0.000000286 30 6 0.000000267 0.000000793 0.000000341 31 6 0.000000190 0.000000640 0.000000320 32 1 0.000000268 -0.000000379 0.000000587 33 1 0.000000342 0.000000271 0.000000586 34 1 -0.000000070 -0.000000072 -0.000000043 35 1 0.000000032 0.000000435 -0.000000000 36 1 -0.000000199 -0.000000265 -0.000000277 37 1 -0.000000237 -0.000000631 -0.000000286 38 1 -0.000000344 -0.000001013 -0.000000417 39 1 -0.000000379 -0.000000735 -0.000000499 40 1 -0.000000245 -0.000000354 -0.000000380 41 1 0.000000077 0.000000359 0.000000050 42 1 0.000000302 0.000000993 0.000000363 43 1 0.000000335 0.000000931 0.000000407 44 1 0.000000208 0.000000228 0.000000337 45 1 0.000000137 -0.000000039 0.000000234 46 1 -0.000000142 0.000000356 -0.000000316 47 1 -0.000000153 0.000000473 -0.000000364 48 1 -0.000000034 0.000000612 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000068 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.59D-11 DEPred=-2.99D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.85866686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.378154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927280 6.670284 2 9 0 -1.999790 10.813975 2.821633 3 9 0 2.358000 9.390881 -0.063524 4 8 0 1.085911 8.421965 4.459205 5 7 0 1.126909 11.192017 5.092792 6 7 0 2.131379 10.913715 5.954363 7 7 0 2.718904 12.602304 4.577009 8 7 0 -0.490006 7.382034 6.489534 9 7 0 3.765248 4.253737 11.995079 10 6 0 3.058248 11.782581 5.605711 11 6 0 1.499059 12.197940 4.282329 12 6 0 -0.103102 10.428077 5.111490 13 6 0 -0.055685 9.191855 4.174608 14 6 0 -1.349054 8.335755 4.370749 15 6 0 -1.361811 7.112863 3.442867 16 6 0 -1.474882 7.878248 5.800914 17 6 0 -2.192341 7.232050 8.032926 18 6 0 -0.872888 7.015635 7.765426 19 6 0 2.983652 4.723210 11.282502 20 6 0 0.122263 6.433586 8.683379 21 6 0 -0.113952 6.374947 10.060931 22 6 0 0.817855 5.813062 10.915497 23 6 0 2.013637 5.304223 10.400048 24 6 0 2.264810 5.365300 9.026980 25 6 0 1.323976 5.926354 8.180226 26 6 0 0.064274 9.651573 2.725017 27 6 0 1.173758 9.302390 1.959476 28 6 0 1.274979 9.743793 0.651904 29 6 0 0.308097 10.531837 0.054438 30 6 0 -0.803975 10.887736 0.806866 31 6 0 -0.902308 10.445322 2.112525 32 1 0 4.010743 11.832269 6.114315 33 1 0 0.857152 12.599577 3.511669 34 1 0 0.928654 7.988723 5.319978 35 1 0 -2.207875 8.968106 4.136640 36 1 0 -2.742464 7.007136 8.933767 37 1 0 -1.027055 6.786673 10.475327 38 1 0 0.628481 5.773544 11.981768 39 1 0 3.192738 4.971374 8.629069 40 1 0 1.513657 5.968913 7.114994 41 1 0 1.952170 8.688746 2.391549 42 1 0 0.426754 10.856153 -0.972141 43 1 0 -1.595485 11.502493 0.395453 44 1 0 -0.928339 11.083146 4.832837 45 1 0 -0.246572 10.104551 6.141772 46 1 0 -0.475964 6.499783 3.616258 47 1 0 -2.249456 6.504242 3.627349 48 1 0 -1.371528 7.421336 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233782 4.797092 0.000000 5 N 5.475578 3.882953 5.598864 2.841883 0.000000 6 N 5.959701 5.185606 6.211711 3.088255 1.352301 7 N 7.659707 5.342803 5.654913 4.489518 2.188467 8 N 2.551626 5.245108 7.422208 2.772581 4.368212 9 N 9.343158 12.665880 13.182584 9.019001 10.136180 10 C 7.239505 5.854318 6.192803 4.061813 2.083728 11 C 6.630854 4.036203 5.244407 3.802626 1.344331 12 C 4.115597 2.998298 5.823537 2.421511 1.448061 13 C 4.044326 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875229 2.438096 3.848373 15 C 3.699397 3.806729 5.596529 2.956017 5.055243 16 C 1.735502 4.215464 7.167334 2.941678 4.272215 17 C 1.718857 6.326519 9.535128 4.993428 5.945011 18 C 2.540487 6.335486 8.796187 4.092158 5.346432 19 C 8.188875 11.555017 12.284580 7.989968 9.143603 20 C 3.985441 7.619120 9.500128 4.767170 6.045188 21 C 4.700884 8.698781 10.849470 6.083525 7.030384 22 C 6.073393 9.922645 11.649538 6.968639 7.933005 23 C 6.759393 10.193005 11.238581 6.773079 7.976175 24 C 6.291682 9.294149 9.942397 5.621172 7.122029 25 C 4.977407 7.978144 9.001753 4.486730 6.107233 26 C 5.270902 2.370839 3.620097 2.358619 3.018032 27 C 6.426838 3.619339 2.345802 2.651700 3.659311 28 C 7.588977 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945556 5.146970 30 C 6.918255 2.344078 3.605030 4.794922 4.710633 31 C 5.604860 1.357647 4.059144 3.681562 3.682020 32 H 8.023372 6.928577 6.845263 4.787922 3.125689 33 H 6.819185 3.438988 5.032920 4.289824 2.133997 34 H 4.132127 4.774889 5.743795 0.976401 3.217455 35 H 2.844801 2.275912 6.218306 3.354302 4.120775 36 H 2.454511 7.238907 10.613587 6.056393 6.873017 37 H 4.424731 8.703126 11.371362 6.582744 7.281367 38 H 6.770797 10.780623 12.695094 7.988262 8.778740 39 H 7.115420 9.737795 9.787237 5.808017 7.447772 40 H 4.918455 7.365588 7.997118 3.640556 5.614240 41 H 6.570813 4.507722 2.585551 2.257605 3.774140 42 H 8.863668 4.503623 2.588884 5.988262 6.114445 43 H 7.352676 2.554187 4.505509 5.761390 5.438090 44 H 4.186785 2.294646 6.134993 3.358376 2.074482 45 H 3.531337 3.821045 6.767483 2.727203 2.041910 46 H 4.197103 4.643892 5.470886 2.616256 5.173627 47 H 3.436939 4.391504 6.571444 3.936282 5.960084 48 H 4.593334 3.476453 4.882481 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430670 6.419195 0.000000 9 N 9.138659 11.217004 7.629185 0.000000 10 C 1.317411 1.358429 5.721543 9.899867 0.000000 11 C 2.201082 1.318472 5.658717 11.301880 2.086848 12 C 2.437044 3.602312 3.365572 10.023493 3.474632 13 C 3.303874 4.414911 2.970348 10.007213 4.296103 14 C 4.611630 5.898667 2.477256 10.047357 5.729752 15 C 5.740773 6.933432 3.180358 10.373123 6.783884 16 C 4.716219 6.434476 1.300155 8.886153 5.985915 17 C 6.047284 8.056260 2.302716 7.749960 7.359850 18 C 5.244101 7.367350 1.381575 6.857868 6.545378 19 C 8.212051 10.349582 6.489082 1.157180 9.059041 20 C 5.617440 7.852254 2.467263 5.384278 6.834017 21 C 6.519649 8.768035 3.729681 4.825833 7.691185 22 C 7.235665 9.480728 4.874559 3.504871 8.297489 23 C 7.158517 9.363074 5.087008 2.591483 8.126868 24 C 6.343791 8.507800 4.253806 3.506637 7.315471 25 C 5.520881 7.713449 2.875409 4.828102 6.628062 26 C 4.036657 4.379926 4.430533 11.347594 4.669419 27 C 4.412770 4.486468 5.193968 11.529009 4.795590 28 C 5.497109 5.065812 6.539953 12.845613 5.645964 29 C 6.187027 5.527429 7.208931 13.926426 6.320152 30 C 5.925682 5.437316 6.684402 13.786365 6.224663 31 C 4.917558 4.882564 5.358352 12.561317 5.447625 32 H 2.097936 2.150607 6.340514 9.595718 1.080922 33 H 3.229944 2.145013 6.156725 12.250646 3.146001 34 H 3.225612 5.004211 1.936111 8.158025 4.360066 35 H 5.091035 6.137953 3.317048 10.938855 6.149104 36 H 6.920444 8.950630 3.344905 7.700854 8.217608 37 H 6.888200 9.090870 4.065639 5.629528 8.084674 38 H 8.062857 10.287482 5.831200 3.485585 9.092106 39 H 6.602420 8.653023 4.894027 3.488953 7.453276 40 H 5.116611 7.203878 2.530371 5.641518 6.201808 41 H 4.204313 4.547533 4.946231 10.732398 4.596310 42 H 7.133409 6.252685 8.281699 14.929376 7.145011 43 H 6.718457 6.108106 7.438957 14.691265 6.991601 44 H 3.263189 3.959252 4.078604 10.953005 4.120610 45 H 2.518833 4.181065 2.755412 9.197170 3.744995 46 H 5.634516 6.954925 3.005707 9.655943 6.660070 47 H 6.637029 7.922929 3.472503 10.548002 7.742512 48 H 6.093254 6.951984 4.187384 11.338388 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919094 2.561956 1.535120 0.000000 16 C 5.459868 2.976359 2.526767 1.506824 2.481731 17 C 7.235571 4.807733 4.826257 3.916739 4.666115 18 C 6.679400 4.390980 4.277585 3.673321 4.351209 19 C 10.347851 8.952929 8.929082 8.921611 9.276495 20 C 7.381910 5.363314 5.288547 4.937793 5.488794 21 C 8.360699 6.397260 6.525884 6.143974 6.774986 22 C 9.231989 7.472149 7.590711 7.341199 7.891807 23 C 9.231176 7.661809 7.625738 7.539916 7.941486 24 C 8.353626 6.824206 6.600965 6.600311 6.883944 25 C 7.386274 5.631980 5.349013 5.240460 5.573493 26 C 3.311769 2.515200 1.525465 2.537185 2.999013 27 C 3.726349 3.582282 2.535855 3.621216 3.663821 28 C 4.387828 4.717548 3.805882 4.764234 4.654452 29 C 4.697803 5.074804 4.347837 5.118542 5.095040 30 C 4.370291 4.385465 3.844169 4.417124 4.637817 31 C 3.680528 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222077 6.632726 7.633725 33 H 1.080404 2.863027 3.589614 4.877042 5.918831 34 H 4.372595 2.656772 1.930887 2.491871 3.088188 35 H 4.918781 2.740787 2.164122 1.091901 2.153851 36 H 8.159096 5.768784 5.885692 4.952571 5.662806 37 H 8.603272 6.548607 6.813774 6.306283 7.047975 38 H 10.065393 8.330703 8.550127 8.270621 8.869491 39 H 8.601509 7.280902 6.943122 7.076738 7.226796 40 H 6.842878 5.148989 4.636384 4.618218 4.802234 41 H 4.011833 3.827205 2.732014 3.865219 3.817217 42 H 5.528082 6.121648 5.430623 6.168661 6.058340 43 H 5.016738 5.061876 4.689567 5.088412 5.348849 44 H 2.727286 1.089853 2.184439 2.817567 4.228837 45 H 3.299551 1.089373 2.176968 2.735074 4.180675 46 H 6.067402 4.219745 2.781302 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541453 4.933467 3.763015 2.452833 2.418638 25 C 4.159882 3.753802 2.486927 3.718359 1.398056 26 C 3.869732 6.254623 5.764735 10.297673 6.772066 27 C 4.878537 7.245946 6.567120 10.543406 7.385564 28 C 6.128155 8.532915 7.915704 11.880043 8.763036 29 C 6.575906 8.988719 8.556737 12.921616 9.554518 30 C 5.869212 8.216298 7.963635 12.731317 9.095979 31 C 4.530113 6.858605 6.612028 11.486154 7.766588 32 H 6.769385 7.957471 7.055210 8.848943 7.132051 33 H 5.741948 7.651896 7.229654 11.266987 8.081218 34 H 2.453668 4.203957 3.189462 7.101991 3.792253 35 H 2.120113 4.265581 4.331561 9.799716 5.703172 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742549 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183450 5.870700 4.631868 2.673201 3.401298 40 H 3.782027 4.021510 2.685943 4.591381 2.147494 41 H 4.901567 7.150110 6.297524 9.789713 6.929750 42 H 7.639268 10.054105 9.632431 13.940122 10.624542 43 H 6.509125 8.770628 8.658553 13.618186 9.865809 44 H 3.392234 5.164225 5.014758 9.866643 6.127711 45 H 2.565415 3.951423 3.545409 8.112969 4.480155 46 H 2.769608 4.794697 4.199911 8.596304 5.102741 47 H 2.685562 4.465655 4.390916 9.442396 5.585112 48 H 3.436812 5.699341 5.407592 10.257398 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076674 9.033580 7.932795 6.724835 27 C 8.709862 9.618336 9.377313 8.163375 7.079400 28 C 10.089996 11.000042 10.736931 9.502255 8.441022 29 C 10.843789 11.852818 11.716162 10.536999 9.395260 30 C 10.318872 11.426595 11.451799 10.367498 9.138376 31 C 8.964743 10.095004 10.179228 9.145871 7.886343 32 H 7.897547 8.335270 8.060479 7.304354 6.809297 33 H 9.087457 10.043654 10.099970 9.205157 8.157527 34 H 5.115460 6.004632 5.847293 4.733870 3.548332 35 H 6.797515 8.066117 8.394968 7.543245 6.170641 36 H 2.929033 4.246049 5.260265 5.270400 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272965 9.067189 8.694529 7.427785 6.444705 42 H 11.920665 12.919043 12.754169 11.554668 10.434258 43 H 11.041201 12.201031 12.310005 11.272545 10.010957 44 H 7.082607 8.235395 8.546638 7.776941 6.547552 45 H 5.411777 6.506790 6.803279 6.090317 4.907060 46 H 6.456039 7.444759 7.324430 6.170478 4.939474 47 H 6.779975 7.937457 8.092185 7.129642 5.816533 48 H 7.837401 8.941964 8.944464 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640690 5.631293 6.456320 7.219613 7.227909 33 H 3.152491 3.658003 4.063045 4.065644 3.606342 34 H 3.200944 3.616459 4.999112 5.880343 5.636884 35 H 2.760881 4.035744 4.987518 5.043783 4.091859 36 H 7.308858 8.321402 9.603040 10.028556 9.212129 37 H 8.334624 9.148340 10.513969 11.153646 10.504648 38 H 10.052108 10.639380 12.022755 12.845435 12.372765 39 H 8.157780 8.204722 9.491519 10.619049 10.590747 40 H 5.910549 6.148737 7.488538 8.492650 8.328188 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980717 4.912094 4.966469 4.032629 45 H 3.460641 4.489143 5.708232 6.127469 5.420822 46 H 3.319631 3.649810 4.730411 5.436799 5.220576 47 H 4.009145 4.725444 5.636453 5.960562 5.409211 48 H 2.672755 3.194926 3.929414 4.240296 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486603 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990300 4.953289 0.000000 35 H 2.825546 7.126418 4.792969 3.492462 0.000000 36 H 7.857267 8.765673 8.580896 5.244053 5.209954 37 H 9.128950 8.357983 9.264589 5.643345 6.806757 38 H 11.025914 9.087070 10.880698 7.026846 8.932870 39 H 9.444515 7.352891 9.477986 5.018023 8.082228 40 H 7.134411 6.451026 7.575001 2.764768 5.631656 41 H 3.363252 5.289465 4.212877 3.180144 4.519884 42 H 3.383837 8.000978 4.830044 6.932880 6.050259 43 H 2.132238 8.015231 4.114587 6.555059 4.560111 44 H 2.794207 5.157316 2.689428 3.641591 2.568130 45 H 4.096456 4.594616 3.789565 2.556018 3.026346 46 H 4.243850 7.403123 6.244648 2.663185 3.059891 47 H 4.431886 8.588536 6.842331 3.894747 2.516293 48 H 3.073291 7.889848 5.746783 3.763159 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822762 10.110532 7.366446 5.468155 42 H 11.089901 12.235962 13.916802 11.595885 9.511479 43 H 9.717335 11.142977 13.115242 11.548811 9.243349 44 H 6.059912 7.092751 9.040065 8.291466 6.109580 45 H 4.859906 5.513362 7.323174 6.660706 4.598811 46 H 5.802615 6.887149 8.469296 6.397162 4.059749 47 H 5.352946 6.961955 8.866383 7.548798 5.158610 48 H 6.692615 8.111356 9.929691 8.104552 5.718483 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965365 4.506807 0.000000 45 H 4.571996 7.185127 6.065806 1.770810 0.000000 46 H 3.491032 6.391109 6.054257 4.763604 4.407402 47 H 4.894172 6.874339 5.987933 4.915782 4.826602 48 H 3.557150 5.135890 4.550703 4.420698 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798420270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000009 -0.000000020 -0.000000133 2 9 0.000000260 0.000000603 0.000000343 3 9 0.000000139 0.000000677 0.000000190 4 8 -0.000000002 0.000000041 0.000000103 5 7 -0.000000061 0.000000291 0.000000431 6 7 0.000000465 -0.000000471 0.000000515 7 7 -0.000000012 -0.000000069 0.000000813 8 7 -0.000000011 0.000000030 -0.000000391 9 7 -0.000000464 -0.000001315 -0.000000539 10 6 0.000000413 -0.000000113 0.000000477 11 6 0.000000650 0.000000121 0.000000233 12 6 0.000000060 0.000000166 0.000000303 13 6 0.000000049 0.000000027 0.000000113 14 6 -0.000000010 0.000000401 -0.000000070 15 6 -0.000000138 0.000000413 -0.000000271 16 6 -0.000000217 0.000000164 -0.000000297 17 6 -0.000000198 -0.000000145 -0.000000259 18 6 -0.000000359 -0.000000358 0.000000038 19 6 -0.000000406 -0.000001109 -0.000000594 20 6 -0.000000247 -0.000000430 -0.000000323 21 6 -0.000000290 -0.000000757 -0.000000240 22 6 -0.000000438 -0.000000821 -0.000000362 23 6 -0.000000336 -0.000000919 -0.000000408 24 6 -0.000000278 -0.000000717 -0.000000523 25 6 -0.000000128 -0.000000471 -0.000000421 26 6 0.000000120 0.000000513 0.000000091 27 6 0.000000102 0.000000466 0.000000123 28 6 0.000000263 0.000000689 0.000000099 29 6 0.000000216 0.000000820 0.000000368 30 6 0.000000295 0.000000829 0.000000370 31 6 0.000000218 0.000000614 0.000000188 32 1 0.000000233 -0.000000435 0.000000594 33 1 0.000000426 0.000000213 0.000000780 34 1 0.000000021 0.000000017 -0.000000121 35 1 0.000000121 0.000000379 0.000000066 36 1 -0.000000168 -0.000000290 -0.000000333 37 1 -0.000000206 -0.000000705 -0.000000305 38 1 -0.000000355 -0.000001047 -0.000000433 39 1 -0.000000327 -0.000000722 -0.000000506 40 1 -0.000000238 -0.000000371 -0.000000382 41 1 0.000000070 0.000000317 0.000000074 42 1 0.000000330 0.000000983 0.000000357 43 1 0.000000348 0.000000948 0.000000449 44 1 0.000000221 0.000000156 0.000000435 45 1 0.000000075 -0.000000088 0.000000261 46 1 -0.000000099 0.000000343 -0.000000336 47 1 -0.000000084 0.000000530 -0.000000362 48 1 -0.000000031 0.000000622 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000068 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.68D-11 DEPred=-1.38D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.72518676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.224292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927265 6.670277 2 9 0 -1.999780 10.813989 2.821647 3 9 0 2.357986 9.390869 -0.063535 4 8 0 1.085913 8.421956 4.459201 5 7 0 1.126918 11.192015 5.092787 6 7 0 2.131401 10.913708 5.954342 7 7 0 2.718900 12.602314 4.576998 8 7 0 -0.490006 7.382035 6.489535 9 7 0 3.765242 4.253747 11.995094 10 6 0 3.058262 11.782582 5.605687 11 6 0 1.499055 12.197945 4.282327 12 6 0 -0.103091 10.428071 5.111496 13 6 0 -0.055681 9.191851 4.174609 14 6 0 -1.349053 8.335755 4.370749 15 6 0 -1.361814 7.112866 3.442863 16 6 0 -1.474881 7.878245 5.800913 17 6 0 -2.192346 7.232037 8.032921 18 6 0 -0.872891 7.015630 7.765426 19 6 0 2.983647 4.723218 11.282513 20 6 0 0.122260 6.433585 8.683381 21 6 0 -0.113965 6.374931 10.060931 22 6 0 0.817842 5.813050 10.915500 23 6 0 2.013634 5.304229 10.400056 24 6 0 2.264818 5.365320 9.026991 25 6 0 1.323984 5.926371 8.180234 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173754 9.302383 1.959471 28 6 0 1.274971 9.743788 0.651900 29 6 0 0.308092 10.531840 0.054440 30 6 0 -0.803974 10.887746 0.806874 31 6 0 -0.902304 10.445330 2.112532 32 1 0 4.010763 11.832269 6.114279 33 1 0 0.857135 12.599587 3.511680 34 1 0 0.928659 7.988717 5.319975 35 1 0 -2.207871 8.968111 4.136643 36 1 0 -2.742471 7.007119 8.933759 37 1 0 -1.027076 6.786642 10.475323 38 1 0 0.628459 5.773520 11.981769 39 1 0 3.192753 4.971408 8.629085 40 1 0 1.513673 5.968940 7.115004 41 1 0 1.952163 8.688732 2.391539 42 1 0 0.426746 10.856158 -0.972139 43 1 0 -1.595481 11.502510 0.395467 44 1 0 -0.928333 11.083138 4.832853 45 1 0 -0.246550 10.104540 6.141778 46 1 0 -0.475968 6.499783 3.616251 47 1 0 -2.249460 6.504247 3.627346 48 1 0 -1.371533 7.421343 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475594 3.882940 5.598868 2.841890 0.000000 6 N 5.959728 5.185594 6.211701 3.088255 1.352301 7 N 7.659723 5.342781 5.654926 4.489533 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368214 9 N 9.343158 12.665875 13.182600 9.019005 10.136181 10 C 7.239530 5.854301 6.192799 4.061821 2.083729 11 C 6.630864 4.036182 5.244422 3.802639 1.344332 12 C 4.115608 2.998294 5.823541 2.421511 1.448062 13 C 4.044330 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699390 3.806733 5.596520 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326518 9.535128 4.993432 5.945025 18 C 2.540488 6.335484 8.796189 4.092162 5.346440 19 C 8.188875 11.555011 12.284593 7.989972 9.143603 20 C 3.985441 7.619116 9.500134 4.767174 6.045193 21 C 4.700883 8.698779 10.849481 6.083535 7.030401 22 C 6.073393 9.922642 11.649551 6.968648 7.933018 23 C 6.759393 10.193000 11.238592 6.773083 7.976177 24 C 6.291683 9.294142 9.942403 5.621169 7.122019 25 C 4.977408 7.978137 9.001757 4.486726 6.107222 26 C 5.270903 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659314 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146965 30 C 6.918254 2.344078 3.605030 4.794923 4.710624 31 C 5.604861 1.357647 4.059144 3.681562 3.682010 32 H 8.023401 6.928560 6.845254 4.787929 3.125689 33 H 6.819187 3.438964 5.032951 4.289841 2.133996 34 H 4.132133 4.774889 5.743796 0.976401 3.217459 35 H 2.844802 2.275913 6.218300 3.354302 4.120774 36 H 2.454510 7.238906 10.613587 6.056398 6.873034 37 H 4.424730 8.703128 11.371375 6.582758 7.281394 38 H 6.770796 10.780621 12.695110 7.988273 8.778759 39 H 7.115422 9.737786 9.787242 5.808011 7.447753 40 H 4.918457 7.365579 7.997117 3.640543 5.614218 41 H 6.570812 4.507722 2.585552 2.257606 3.774148 42 H 8.863665 4.503623 2.588884 5.988263 6.114440 43 H 7.352675 2.554187 4.505509 5.761391 5.438078 44 H 4.186785 2.294644 6.135005 3.358376 2.074482 45 H 3.531357 3.821047 6.767484 2.727198 2.041911 46 H 4.197098 4.643896 5.470876 2.616254 5.173629 47 H 3.436928 4.391510 6.571433 3.936281 5.960085 48 H 4.593328 3.476459 4.882470 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138665 11.217021 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899884 0.000000 11 C 2.201082 1.318472 5.658721 11.301888 2.086848 12 C 2.437045 3.602312 3.365565 10.023483 3.474633 13 C 3.303872 4.414915 2.970346 10.007213 4.296104 14 C 4.611634 5.898669 2.477256 10.047360 5.729756 15 C 5.740774 6.933435 3.180364 10.373135 6.783887 16 C 4.716233 6.434485 1.300156 8.886155 5.985929 17 C 6.047312 8.056278 2.302716 7.749960 7.359878 18 C 5.244121 7.367365 1.381575 6.857869 6.545400 19 C 8.212058 10.349598 6.489084 1.157180 9.059058 20 C 5.617455 7.852270 2.467263 5.384278 6.834038 21 C 6.519681 8.768064 3.729683 4.825832 7.691223 22 C 7.235692 9.480756 4.874561 3.504870 8.297524 23 C 7.158526 9.363090 5.087010 2.591483 8.126886 24 C 6.343783 8.507803 4.253807 3.506637 7.315472 25 C 5.520873 7.713450 2.875409 4.828102 6.628062 26 C 4.036648 4.379923 4.430532 11.347598 4.669411 27 C 4.412761 4.486476 5.193969 11.529019 4.795587 28 C 5.497098 5.065816 6.539954 12.845624 5.645956 29 C 6.187013 5.527421 7.208931 13.926434 6.320137 30 C 5.925667 5.437298 6.684401 13.786368 6.224645 31 C 4.917545 4.882550 5.358350 12.561318 5.447610 32 H 2.097936 2.150607 6.340530 9.595742 1.080922 33 H 3.229944 2.145012 6.156724 12.250651 3.146001 34 H 3.225614 5.004224 1.936115 8.158028 4.360075 35 H 5.091038 6.137949 3.317047 10.938855 6.149105 36 H 6.920476 8.950651 3.344906 7.700854 8.217640 37 H 6.888245 9.090909 4.065642 5.629527 8.084724 38 H 8.062893 10.287517 5.831202 3.485584 9.092150 39 H 6.602397 8.653015 4.894028 3.488954 7.453262 40 H 5.116586 7.203866 2.530371 5.641519 6.201791 41 H 4.204309 4.547553 4.946232 10.732410 4.596315 42 H 7.133394 6.252676 8.281699 14.929384 7.144994 43 H 6.718440 6.108082 7.438955 14.691265 6.991578 44 H 3.263191 3.959251 4.078589 10.952987 4.120610 45 H 2.518837 4.181066 2.755401 9.197150 3.744997 46 H 5.634517 6.954933 3.005716 9.655960 6.660075 47 H 6.637033 7.922932 3.472509 10.548014 7.742517 48 H 6.093251 6.951984 4.187389 11.338401 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235581 4.807738 4.826260 3.916739 4.666114 18 C 6.679408 4.390978 4.277585 3.673322 4.351212 19 C 10.347858 8.952919 8.929082 8.921614 9.276506 20 C 7.381917 5.363308 5.288547 4.937794 5.488801 21 C 8.360717 6.397263 6.525889 6.143976 6.774990 22 C 9.232005 7.472148 7.590715 7.341201 7.891814 23 C 9.231183 7.661799 7.625738 7.539918 7.941496 24 C 8.353622 6.824188 6.600960 6.600313 6.883957 25 C 7.386269 5.631962 5.349006 5.240461 5.573506 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663815 28 C 4.387836 4.717552 3.805883 4.764230 4.654445 29 C 4.697800 5.074806 4.347838 5.118539 5.095035 30 C 4.370278 4.385465 3.844169 4.417122 4.637817 31 C 3.680515 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222078 6.632731 7.633729 33 H 1.080404 2.863027 3.589620 4.877040 5.918832 34 H 4.372604 2.656769 1.930886 2.491874 3.088192 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159108 5.768790 5.885695 4.952570 5.662803 37 H 8.603298 6.548618 6.813783 6.306286 7.047976 38 H 10.065415 8.330706 8.550134 8.270624 8.869495 39 H 8.601498 7.280878 6.943113 7.076740 7.226812 40 H 6.842863 5.148963 4.636373 4.618219 4.802251 41 H 4.011853 3.827209 2.732014 3.865215 3.817208 42 H 5.528079 6.121650 5.430623 6.168658 6.058335 43 H 5.016719 5.061875 4.689567 5.088411 5.348850 44 H 2.727285 1.089852 2.184439 2.817562 4.228834 45 H 3.299552 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219744 2.781301 2.168488 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297676 6.772067 27 C 4.878536 7.245947 6.567123 10.543414 7.385568 28 C 6.128154 8.532915 7.915706 11.880052 8.763040 29 C 6.575904 8.988718 8.556737 12.921622 9.554520 30 C 5.869211 8.216297 7.963634 12.731319 9.095978 31 C 4.530112 6.858605 6.612027 11.486154 7.766588 32 H 6.769402 7.957505 7.055237 8.848967 7.132078 33 H 5.741947 7.651898 7.229655 11.266991 8.081220 34 H 2.453673 4.203963 3.189468 7.101994 3.792257 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742546 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401299 40 H 3.782028 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789723 6.929755 42 H 7.639266 10.054104 9.632432 13.940129 10.624544 43 H 6.509123 8.770627 8.658552 13.618186 9.865808 44 H 3.392226 5.164217 5.014746 9.866624 6.127696 45 H 2.565419 3.951432 3.545405 8.112950 4.480143 46 H 2.769609 4.794698 4.199917 8.596319 5.102751 47 H 2.685561 4.465650 4.390918 9.442408 5.585118 48 H 3.436812 5.699339 5.407596 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076679 9.033582 7.932793 6.724832 27 C 8.709870 9.618345 9.377319 8.163377 7.079401 28 C 10.090005 11.000052 10.736939 9.502259 8.441024 29 C 10.843795 11.852824 11.716167 10.537000 9.395260 30 C 10.318875 11.426598 11.451800 10.367497 9.138374 31 C 8.964745 10.095006 10.179227 9.145868 7.886339 32 H 7.897593 8.335314 8.060504 7.304358 6.809301 33 H 9.087467 10.043663 10.099974 9.205153 8.157521 34 H 5.115469 6.004640 5.847296 4.733867 3.548328 35 H 6.797515 8.066117 8.394968 7.543245 6.170641 36 H 2.929030 4.246048 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272976 9.067201 8.694538 7.427789 6.444706 42 H 11.920671 12.919050 12.754174 11.554670 10.434259 43 H 11.041202 12.201032 12.310005 11.272543 10.010954 44 H 7.082599 8.235383 8.546620 7.776917 6.547529 45 H 5.411776 6.506784 6.803261 6.090290 4.907033 46 H 6.456046 7.444769 7.324445 6.170496 4.939491 47 H 6.779976 7.937461 8.092196 7.129658 5.816548 48 H 7.837405 8.941971 8.944475 7.836962 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631286 6.456307 7.219594 7.227887 33 H 3.152499 3.658026 4.063068 4.065653 3.606336 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308860 8.321403 9.603040 10.028555 9.212128 37 H 8.334633 9.148352 10.513980 11.153654 10.504653 38 H 10.052115 10.639392 12.022767 12.845444 12.372770 39 H 8.157776 8.204721 9.491521 10.619049 10.590744 40 H 5.910542 6.148732 7.488535 8.492646 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912105 4.966479 4.032636 45 H 3.460641 4.489144 5.708233 6.127471 5.420824 46 H 3.319629 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636445 5.960557 5.409210 48 H 2.672753 3.194918 3.929406 4.240290 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990308 4.953299 0.000000 35 H 2.825545 7.126419 4.792959 3.492464 0.000000 36 H 7.857267 8.765712 8.580898 5.244059 5.209953 37 H 9.128956 8.358043 9.264605 5.643358 6.806758 38 H 11.025918 9.087126 10.880711 7.026856 8.932871 39 H 9.444510 7.352878 9.477977 5.018015 8.082227 40 H 7.134404 6.451010 7.574989 2.764754 5.631656 41 H 3.363251 5.289466 4.212907 3.180145 4.519880 42 H 3.383837 8.000956 4.830054 6.932881 6.050254 43 H 2.132238 8.015206 4.114571 6.555060 4.560109 44 H 2.794212 5.157316 2.689426 3.641586 2.568125 45 H 4.096458 4.594619 3.789564 2.556009 3.026354 46 H 4.243851 7.403128 6.244654 2.663189 3.059891 47 H 4.431887 8.588541 6.842330 3.894751 2.516294 48 H 3.073292 7.889846 5.746784 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110547 7.366447 5.468150 42 H 11.089899 12.235969 13.916811 11.595886 9.511476 43 H 9.717333 11.142980 13.115244 11.548807 9.243344 44 H 6.059906 7.092749 9.040057 8.291439 6.109552 45 H 4.859917 5.513373 7.323173 6.660671 4.598776 46 H 5.802614 6.887153 8.469304 6.397183 4.059771 47 H 5.352940 6.961951 8.866384 7.548819 5.158632 48 H 6.692612 8.111357 9.929697 8.104569 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491022 6.391104 6.054257 4.763601 4.407402 47 H 4.894162 6.874334 5.987934 4.915777 4.826606 48 H 3.557140 5.135884 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793698572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000141 0.000000159 -0.000000162 2 9 0.000000216 0.000000598 0.000000277 3 9 0.000000224 0.000000704 0.000000152 4 8 0.000000057 0.000000139 -0.000000101 5 7 0.000000494 -0.000000289 0.000000245 6 7 -0.000000072 0.000000094 0.000000556 7 7 0.000000654 -0.000000176 0.000000373 8 7 -0.000000198 -0.000000167 -0.000000075 9 7 -0.000000574 -0.000001225 -0.000000729 10 6 0.000000134 -0.000000358 0.000000622 11 6 0.000000011 0.000000188 0.000001032 12 6 0.000000228 -0.000000050 0.000000233 13 6 0.000000056 0.000000396 0.000000092 14 6 0.000000043 0.000000235 -0.000000028 15 6 -0.000000059 0.000000468 -0.000000251 16 6 0.000000104 0.000000014 0.000000024 17 6 -0.000000096 -0.000000234 -0.000000277 18 6 -0.000000028 -0.000000191 -0.000000412 19 6 -0.000000125 -0.000001304 -0.000000216 20 6 -0.000000206 -0.000000518 -0.000000358 21 6 -0.000000239 -0.000000597 -0.000000466 22 6 -0.000000408 -0.000000837 -0.000000398 23 6 -0.000000472 -0.000000836 -0.000000593 24 6 -0.000000357 -0.000000701 -0.000000595 25 6 -0.000000419 -0.000000504 -0.000000354 26 6 0.000000189 0.000000383 0.000000239 27 6 0.000000155 0.000000497 0.000000162 28 6 0.000000094 0.000000671 0.000000297 29 6 0.000000322 0.000000845 0.000000262 30 6 0.000000266 0.000000793 0.000000318 31 6 0.000000228 0.000000615 0.000000340 32 1 0.000000283 -0.000000376 0.000000582 33 1 0.000000348 0.000000279 0.000000541 34 1 -0.000000118 -0.000000042 -0.000000025 35 1 0.000000027 0.000000445 -0.000000003 36 1 -0.000000220 -0.000000282 -0.000000264 37 1 -0.000000240 -0.000000626 -0.000000270 38 1 -0.000000324 -0.000001011 -0.000000377 39 1 -0.000000341 -0.000000768 -0.000000492 40 1 -0.000000236 -0.000000375 -0.000000350 41 1 0.000000078 0.000000380 0.000000045 42 1 0.000000293 0.000000995 0.000000371 43 1 0.000000324 0.000000931 0.000000398 44 1 0.000000239 0.000000247 0.000000330 45 1 0.000000157 -0.000000037 0.000000191 46 1 -0.000000153 0.000000365 -0.000000324 47 1 -0.000000159 0.000000462 -0.000000361 48 1 -0.000000040 0.000000598 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001304 RMS 0.000000423 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 0.000000084 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= 4.32D-11 DEPred=-1.22D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.50391111D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 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0.00282 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.369704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976134 7.927275 6.670284 2 9 0 -1.999797 10.813968 2.821626 3 9 0 2.358006 9.390888 -0.063519 4 8 0 1.085910 8.421974 4.459209 5 7 0 1.126904 11.192022 5.092795 6 7 0 2.131363 10.913728 5.954382 7 7 0 2.718912 12.602293 4.577009 8 7 0 -0.490004 7.382038 6.489535 9 7 0 3.765248 4.253727 11.995075 10 6 0 3.058241 11.782583 5.605727 11 6 0 1.499067 12.197932 4.282323 12 6 0 -0.103109 10.428085 5.111488 13 6 0 -0.055688 9.191860 4.174608 14 6 0 -1.349054 8.335757 4.370750 15 6 0 -1.361809 7.112865 3.442868 16 6 0 -1.474881 7.878250 5.800915 17 6 0 -2.192340 7.232045 8.032926 18 6 0 -0.872886 7.015636 7.765426 19 6 0 2.983653 4.723203 11.282498 20 6 0 0.122266 6.433587 8.683378 21 6 0 -0.113942 6.374961 10.060932 22 6 0 0.817865 5.813074 10.915497 23 6 0 2.013639 5.304219 10.400045 24 6 0 2.264805 5.365283 9.026975 25 6 0 1.323971 5.926340 8.180222 26 6 0 0.064273 9.651575 2.725016 27 6 0 1.173760 9.302395 1.959478 28 6 0 1.274981 9.743796 0.651906 29 6 0 0.308098 10.531834 0.054436 30 6 0 -0.803978 10.887730 0.806861 31 6 0 -0.902312 10.445318 2.112521 32 1 0 4.010730 11.832273 6.114340 33 1 0 0.857170 12.599561 3.511650 34 1 0 0.928653 7.988733 5.319982 35 1 0 -2.207876 8.968107 4.136641 36 1 0 -2.742462 7.007128 8.933766 37 1 0 -1.027039 6.786699 10.475329 38 1 0 0.628496 5.773566 11.981769 39 1 0 3.192726 4.971345 8.629063 40 1 0 1.513646 5.968888 7.114989 41 1 0 1.952174 8.688757 2.391555 42 1 0 0.426754 10.856148 -0.972144 43 1 0 -1.595490 11.502482 0.395445 44 1 0 -0.928344 11.083154 4.832827 45 1 0 -0.246586 10.104561 6.141770 46 1 0 -0.475959 6.499788 3.616257 47 1 0 -2.249451 6.504241 3.627353 48 1 0 -1.371530 7.421338 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714317 5.416610 0.000000 4 O 4.651214 4.233782 4.797092 0.000000 5 N 5.475579 3.882962 5.598864 2.841879 0.000000 6 N 5.959693 5.185614 6.211727 3.088260 1.352301 7 N 7.659709 5.342817 5.654899 4.489502 2.188467 8 N 2.551626 5.245110 7.422207 2.772579 4.368209 9 N 9.343158 12.665887 13.182581 9.019003 10.136186 10 C 7.239500 5.854330 6.192810 4.061807 2.083728 11 C 6.630860 4.036217 5.244389 3.802611 1.344331 12 C 4.115601 2.998299 5.823535 2.421511 1.448061 13 C 4.044327 2.870777 4.881317 1.406047 2.498447 14 C 2.846419 2.994125 5.875231 2.438096 3.848372 15 C 3.699395 3.806723 5.596531 2.956019 5.055243 16 C 1.735502 4.215465 7.167335 2.941677 4.272213 17 C 1.718857 6.326523 9.535128 4.993426 5.945012 18 C 2.540487 6.335489 8.796185 4.092157 5.346431 19 C 8.188874 11.555023 12.284577 7.989969 9.143608 20 C 3.985440 7.619123 9.500125 4.767169 6.045188 21 C 4.700884 8.698781 10.849463 6.083519 7.030374 22 C 6.073393 9.922646 11.649532 6.968634 7.932997 23 C 6.759392 10.193010 11.238578 6.773080 7.976179 24 C 6.291681 9.294158 9.942398 5.621178 7.122042 25 C 4.977405 7.978152 9.001755 4.486736 6.107246 26 C 5.270903 2.370839 3.620097 2.358619 3.018035 27 C 6.426840 3.619339 2.345802 2.651700 3.659311 28 C 7.588979 4.071501 1.345110 4.034664 4.673412 29 C 7.831945 3.614321 2.348999 4.945557 5.146975 30 C 6.918258 2.344078 3.605030 4.794922 4.710640 31 C 5.604863 1.357647 4.059144 3.681562 3.682027 32 H 8.023363 6.928589 6.845276 4.787919 3.125689 33 H 6.819197 3.439003 5.032885 4.289805 2.133996 34 H 4.132125 4.774889 5.743795 0.976401 3.217449 35 H 2.844802 2.275910 6.218309 3.354302 4.120775 36 H 2.454511 7.238912 10.613587 6.056392 6.873019 37 H 4.424732 8.703122 11.371353 6.582734 7.281347 38 H 6.770798 10.780622 12.695086 7.988254 8.778727 39 H 7.115418 9.737806 9.787242 5.808028 7.447794 40 H 4.918452 7.365599 7.997124 3.640570 5.614264 41 H 6.570814 4.507722 2.585551 2.257605 3.774137 42 H 8.863671 4.503623 2.588884 5.988263 6.114450 43 H 7.352679 2.554186 4.505509 5.761390 5.438098 44 H 4.186796 2.294647 6.134987 3.358375 2.074483 45 H 3.531337 3.821043 6.767484 2.727206 2.041909 46 H 4.197104 4.643886 5.470883 2.616258 5.173625 47 H 3.436935 4.391500 6.571448 3.936283 5.960083 48 H 4.593332 3.476445 4.882487 3.361009 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430664 6.419186 0.000000 9 N 9.138663 11.216999 7.629186 0.000000 10 C 1.317411 1.358429 5.721534 9.899863 0.000000 11 C 2.201082 1.318472 5.658712 11.301881 2.086848 12 C 2.437044 3.602312 3.365576 10.023505 3.474632 13 C 3.303878 4.414905 2.970348 10.007218 4.296102 14 C 4.611630 5.898663 2.477256 10.047357 5.729749 15 C 5.740776 6.933425 3.180358 10.373121 6.783883 16 C 4.716214 6.434472 1.300155 8.886154 5.985909 17 C 6.047275 8.056259 2.302716 7.749959 7.359842 18 C 5.244093 7.367344 1.381575 6.857868 6.545368 19 C 8.212053 10.349576 6.489083 1.157180 9.059036 20 C 5.617433 7.852247 2.467262 5.384278 6.834007 21 C 6.519628 8.768017 3.729679 4.825833 7.691161 22 C 7.235648 9.480712 4.874558 3.504871 8.297468 23 C 7.158517 9.363067 5.087008 2.591484 8.126861 24 C 6.343806 8.507803 4.253808 3.506637 7.315478 25 C 5.520895 7.713452 2.875411 4.828102 6.628069 26 C 4.036668 4.379922 4.430532 11.347597 4.669425 27 C 4.412783 4.486456 5.193967 11.529009 4.795594 28 C 5.497125 5.065804 6.539952 12.845612 5.645973 29 C 6.187043 5.527431 7.208931 13.926428 6.320166 30 C 5.925696 5.437325 6.684403 13.786369 6.224678 31 C 4.917570 4.882572 5.358352 12.561322 5.447637 32 H 2.097936 2.150607 6.340502 9.595711 1.080922 33 H 3.229944 2.145013 6.156722 12.250647 3.146001 34 H 3.225611 5.004195 1.936109 8.158027 4.360056 35 H 5.091033 6.137953 3.317047 10.938856 6.149103 36 H 6.920435 8.950632 3.344905 7.700852 8.217601 37 H 6.888166 9.090845 4.065636 5.629529 8.084639 38 H 8.062832 10.287459 5.831198 3.485585 9.092076 39 H 6.602448 8.653034 4.894030 3.488953 7.453295 40 H 5.116641 7.203892 2.530376 5.641518 6.201829 41 H 4.204324 4.547512 4.946230 10.732396 4.596308 42 H 7.133426 6.252688 8.281699 14.929376 7.145025 43 H 6.718471 6.108120 7.438957 14.691269 6.991617 44 H 3.263188 3.959255 4.078612 10.953021 4.120610 45 H 2.518830 4.181066 2.755417 9.197187 3.744993 46 H 5.634520 6.954912 3.005709 9.655942 6.660066 47 H 6.637030 7.922923 3.472502 10.547995 7.742509 48 H 6.093263 6.951980 4.187385 11.338388 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386050 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894676 3.919094 2.561956 1.535120 0.000000 16 C 5.459867 2.976361 2.526768 1.506824 2.481731 17 C 7.235575 4.807739 4.826258 3.916739 4.666114 18 C 6.679399 4.390986 4.277586 3.673321 4.351208 19 C 10.347851 8.952941 8.929086 8.921612 9.276493 20 C 7.381907 5.363321 5.288548 4.937793 5.488793 21 C 8.360689 6.397259 6.525880 6.143972 6.774987 22 C 9.231980 7.472151 7.590709 7.341197 7.891807 23 C 9.231175 7.661818 7.625741 7.539916 7.941484 24 C 8.353633 6.824223 6.600973 6.600313 6.883940 25 C 7.386281 5.631997 5.349021 5.240461 5.573489 26 C 3.311763 2.515200 1.525466 2.537186 2.999011 27 C 3.726334 3.582281 2.535855 3.621217 3.663823 28 C 4.387815 4.717547 3.805883 4.764235 4.654452 29 C 4.697799 5.074803 4.347838 5.118542 5.095038 30 C 4.370296 4.385465 3.844169 4.417124 4.637814 31 C 3.680533 3.103680 2.557369 3.122408 3.617486 32 H 3.130247 4.461068 5.222078 6.632724 7.633725 33 H 1.080404 2.863028 3.589603 4.877039 5.918821 34 H 4.372582 2.656772 1.930886 2.491870 3.088190 35 H 4.918783 2.740785 2.164121 1.091901 2.153851 36 H 8.159103 5.768791 5.885694 4.952571 5.662804 37 H 8.603255 6.548598 6.813766 6.306280 7.047976 38 H 10.065379 8.330700 8.550123 8.270619 8.869491 39 H 8.601523 7.280925 6.943134 7.076741 7.226792 40 H 6.842894 5.149014 4.636399 4.618221 4.802229 41 H 4.011810 3.827204 2.732014 3.865221 3.817221 42 H 5.528079 6.121648 5.430623 6.168662 6.058338 43 H 5.016748 5.061876 4.689567 5.088411 5.348844 44 H 2.727290 1.089853 2.184439 2.817570 4.228838 45 H 3.299553 1.089373 2.176968 2.735072 4.180675 46 H 6.067390 4.219745 2.781301 2.168487 1.091173 47 H 6.848248 4.712323 3.512176 2.172051 1.091955 48 H 5.883343 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716938 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320395 5.197117 4.266403 1.434305 2.792796 24 C 5.541454 4.933465 3.763014 2.452834 2.418638 25 C 4.159883 3.753799 2.486927 3.718360 1.398057 26 C 3.869733 6.254624 5.764736 10.297676 6.772067 27 C 4.878537 7.245947 6.567120 10.543406 7.385563 28 C 6.128156 8.532916 7.915703 11.880042 8.763035 29 C 6.575907 8.988721 8.556737 12.921617 9.554518 30 C 5.869213 8.216301 7.963636 12.731320 9.095980 31 C 4.530114 6.858607 6.612030 11.486158 7.766590 32 H 6.769377 7.957459 7.055196 8.848934 7.132036 33 H 5.741949 7.651906 7.229656 11.266988 8.081219 34 H 2.453666 4.203954 3.189460 7.101993 3.792251 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204633 6.597064 2.932287 37 H 4.821016 2.742553 2.723922 4.582051 2.157934 38 H 6.859799 5.067311 4.644829 2.671892 3.401659 39 H 6.183451 5.870697 4.631868 2.673202 3.401298 40 H 3.782029 4.021506 2.685943 4.591382 2.147494 41 H 4.901568 7.150110 6.297523 9.789711 6.929748 42 H 7.639269 10.054107 9.632432 13.940122 10.624541 43 H 6.509126 8.770631 8.658555 13.618190 9.865811 44 H 3.392242 5.164238 5.014770 9.866658 6.127723 45 H 2.565415 3.951427 3.545416 8.112986 4.480165 46 H 2.769609 4.794698 4.199912 8.596303 5.102742 47 H 2.685560 4.465650 4.390912 9.442390 5.585107 48 H 3.436812 5.699339 5.407592 10.257398 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036393 9.076671 9.033582 7.932800 6.724841 27 C 8.709856 9.618331 9.377312 8.163378 7.079404 28 C 10.089991 11.000037 10.736930 9.502258 8.441025 29 C 10.843785 11.852814 11.716163 10.537002 9.395264 30 C 10.318869 11.426593 11.451801 10.367503 9.138381 31 C 8.964741 10.095003 10.179231 9.145877 7.886349 32 H 7.897516 8.335242 8.060467 7.304359 6.809302 33 H 9.087453 10.043650 10.099971 9.205163 8.157533 34 H 5.115453 6.004627 5.847294 4.733876 3.548339 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929037 4.246051 5.260264 5.270396 4.274554 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272958 9.067183 8.694527 7.427787 6.444708 42 H 11.920661 12.919039 12.754168 11.554671 10.434261 43 H 11.041200 12.201030 12.310008 11.272551 10.010963 44 H 7.082613 8.235402 8.546652 7.776961 6.547572 45 H 5.411778 6.506795 6.803294 6.090341 4.907084 46 H 6.456041 7.444761 7.324430 6.170475 4.939471 47 H 6.779974 7.937454 8.092178 7.129632 5.816523 48 H 7.837401 8.941965 8.944464 7.836947 6.554075 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640699 5.631301 6.456333 7.219631 7.227926 33 H 3.152476 3.657974 4.063016 4.065625 3.606337 34 H 3.200944 3.616459 4.999112 5.880343 5.636884 35 H 2.760883 4.035747 4.987521 5.043785 4.091860 36 H 7.308860 8.321403 9.603041 10.028558 9.212133 37 H 8.334616 9.148331 10.513960 11.153638 10.504642 38 H 10.052103 10.639373 12.022748 12.845430 12.372762 39 H 8.157790 8.204729 9.491526 10.619056 10.590755 40 H 5.910560 6.148746 7.488546 8.492657 8.328197 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734515 3.980713 4.912089 4.966464 4.032625 45 H 3.460641 4.489144 5.708232 6.127469 5.420820 46 H 3.319626 3.649807 4.730407 5.436792 5.220569 47 H 4.009145 4.725447 5.636455 5.960562 5.409209 48 H 2.672756 3.194932 3.929418 4.240295 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486616 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435657 4.990291 4.953273 0.000000 35 H 2.825547 7.126416 4.792972 3.492461 0.000000 36 H 7.857270 8.765660 8.580910 5.244051 5.209955 37 H 9.128944 8.357940 9.264580 5.643334 6.806753 38 H 11.025911 9.087033 10.880690 7.026839 8.932868 39 H 9.444525 7.352911 9.477997 5.018035 8.082231 40 H 7.134421 6.451047 7.575014 2.764785 5.631660 41 H 3.363251 5.289469 4.212842 3.180145 4.519887 42 H 3.383837 8.000997 4.830027 6.932880 6.050262 43 H 2.132238 8.015250 4.114592 6.555059 4.560112 44 H 2.794205 5.157316 2.689435 3.641592 2.568132 45 H 4.096455 4.594614 3.789569 2.556022 3.026339 46 H 4.243844 7.403120 6.244630 2.663188 3.059891 47 H 4.431884 8.588533 6.842325 3.894747 2.516295 48 H 3.073286 7.889854 5.746771 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282016 4.950821 4.296450 0.000000 40 H 4.743454 4.291362 4.950474 2.471199 0.000000 41 H 8.226057 8.822752 10.110523 7.366453 5.468164 42 H 11.089903 12.235954 13.916796 11.595891 9.511486 43 H 9.717339 11.142972 13.115240 11.548820 9.243357 44 H 6.059927 7.092749 9.040069 8.291491 6.109606 45 H 4.859911 5.513352 7.323174 6.660736 4.598843 46 H 5.802615 6.887154 8.469299 6.397156 4.059742 47 H 5.352941 6.961958 8.866383 7.548785 5.158595 48 H 6.692613 8.111356 9.929692 8.104550 5.718480 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471055 5.965360 4.506804 0.000000 45 H 4.571997 7.185126 6.065804 1.770810 0.000000 46 H 3.491032 6.391102 6.054248 4.763605 4.407405 47 H 4.894176 6.874340 5.987930 4.915784 4.826600 48 H 3.557159 5.135889 4.550696 4.420697 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797341462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000013 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000017 0.000000031 -0.000000144 2 9 0.000000263 0.000000596 0.000000351 3 9 0.000000113 0.000000685 0.000000215 4 8 -0.000000011 0.000000105 0.000000105 5 7 -0.000000174 0.000000391 0.000000771 6 7 0.000000522 -0.000000639 0.000000106 7 7 -0.000000058 0.000000183 0.000001132 8 7 -0.000000020 -0.000000071 -0.000000315 9 7 -0.000000394 -0.000001338 -0.000000488 10 6 0.000000424 -0.000000115 0.000000511 11 6 0.000000812 -0.000000203 -0.000000071 12 6 0.000000073 0.000000309 0.000000349 13 6 0.000000109 -0.000000004 0.000000063 14 6 -0.000000075 0.000000447 -0.000000112 15 6 -0.000000074 0.000000405 -0.000000264 16 6 -0.000000251 0.000000154 -0.000000305 17 6 -0.000000162 -0.000000149 -0.000000243 18 6 -0.000000290 -0.000000327 -0.000000055 19 6 -0.000000607 -0.000001002 -0.000000751 20 6 -0.000000259 -0.000000454 -0.000000323 21 6 -0.000000272 -0.000000758 -0.000000250 22 6 -0.000000338 -0.000000885 -0.000000386 23 6 -0.000000273 -0.000000942 -0.000000425 24 6 -0.000000272 -0.000000741 -0.000000364 25 6 -0.000000171 -0.000000465 -0.000000388 26 6 0.000000090 0.000000516 0.000000095 27 6 0.000000083 0.000000453 0.000000142 28 6 0.000000341 0.000000651 0.000000082 29 6 0.000000203 0.000000835 0.000000379 30 6 0.000000271 0.000000836 0.000000376 31 6 0.000000210 0.000000639 0.000000216 32 1 0.000000223 -0.000000423 0.000000594 33 1 0.000000367 0.000000234 0.000000741 34 1 0.000000076 -0.000000072 -0.000000097 35 1 0.000000087 0.000000363 0.000000049 36 1 -0.000000169 -0.000000263 -0.000000333 37 1 -0.000000213 -0.000000703 -0.000000310 38 1 -0.000000354 -0.000001052 -0.000000449 39 1 -0.000000352 -0.000000687 -0.000000489 40 1 -0.000000234 -0.000000335 -0.000000390 41 1 0.000000072 0.000000293 0.000000068 42 1 0.000000335 0.000000982 0.000000344 43 1 0.000000359 0.000000947 0.000000448 44 1 0.000000171 0.000000159 0.000000419 45 1 0.000000080 -0.000000100 0.000000280 46 1 -0.000000109 0.000000341 -0.000000327 47 1 -0.000000103 0.000000530 -0.000000361 48 1 -0.000000030 0.000000644 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000434 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 0.000000083 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= -1.32D-11 DEPred=-3.37D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.68579675D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561919D-03 Quartic linear search produced a step of -0.36591. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 0.00000 -0.00000 1.89947 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 -0.00000 -0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 -0.00000 0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 -0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 -0.00000 -0.00000 0.00000 -0.00000 1.25202 D6 -0.85721 -0.00000 -0.00000 0.00000 -0.00000 -0.85721 D7 -2.95497 0.00000 -0.00000 0.00000 -0.00000 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00001 0.00150 D9 3.11610 0.00000 0.00000 0.00000 0.00000 3.11611 D10 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-3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.084232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927268 6.670279 2 9 0 -1.999792 10.813977 2.821634 3 9 0 2.357995 9.390880 -0.063528 4 8 0 1.085911 8.421969 4.459204 5 7 0 1.126910 11.192017 5.092796 6 7 0 2.131374 10.913716 5.954375 7 7 0 2.718913 12.602295 4.577015 8 7 0 -0.490004 7.382037 6.489533 9 7 0 3.765248 4.253740 11.995083 10 6 0 3.058248 11.782577 5.605725 11 6 0 1.499070 12.197931 4.282327 12 6 0 -0.103104 10.428080 5.111490 13 6 0 -0.055686 9.191857 4.174607 14 6 0 -1.349054 8.335756 4.370748 15 6 0 -1.361811 7.112866 3.442863 16 6 0 -1.474881 7.878247 5.800912 17 6 0 -2.192342 7.232040 8.032922 18 6 0 -0.872887 7.015633 7.765425 19 6 0 2.983653 4.723214 11.282504 20 6 0 0.122265 6.433587 8.683378 21 6 0 -0.113949 6.374955 10.060931 22 6 0 0.817859 5.813071 10.915498 23 6 0 2.013639 5.304227 10.400049 24 6 0 2.264810 5.365297 9.026980 25 6 0 1.323976 5.926350 8.180225 26 6 0 0.064272 9.651575 2.725016 27 6 0 1.173755 9.302391 1.959473 28 6 0 1.274974 9.743793 0.651902 29 6 0 0.308093 10.531838 0.054436 30 6 0 -0.803979 10.887737 0.806865 31 6 0 -0.902311 10.445324 2.112524 32 1 0 4.010739 11.832266 6.114335 33 1 0 0.857169 12.599565 3.511660 34 1 0 0.928656 7.988727 5.319978 35 1 0 -2.207875 8.968108 4.136641 36 1 0 -2.742465 7.007122 8.933761 37 1 0 -1.027050 6.786685 10.475326 38 1 0 0.628486 5.773558 11.981769 39 1 0 3.192736 4.971366 8.629071 40 1 0 1.513656 5.968904 7.114993 41 1 0 1.952167 8.688747 2.391546 42 1 0 0.426748 10.856153 -0.972143 43 1 0 -1.595490 11.502494 0.395453 44 1 0 -0.928338 11.083150 4.832834 45 1 0 -0.246578 10.104553 6.141771 46 1 0 -0.475961 6.499787 3.616251 47 1 0 -2.249453 6.504242 3.627348 48 1 0 -1.371532 7.421341 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651216 4.233782 4.797093 0.000000 5 N 5.475584 3.882957 5.598869 2.841880 0.000000 6 N 5.959701 5.185609 6.211727 3.088257 1.352301 7 N 7.659713 5.342810 5.654917 4.489510 2.188467 8 N 2.551626 5.245108 7.422208 2.772581 4.368207 9 N 9.343158 12.665882 13.182590 9.019004 10.136177 10 C 7.239507 5.854324 6.192818 4.061811 2.083728 11 C 6.630863 4.036210 5.244401 3.802615 1.344331 12 C 4.115604 2.998297 5.823538 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994126 5.875228 2.438096 3.848373 15 C 3.699393 3.806727 5.596525 2.956018 5.055243 16 C 1.735502 4.215465 7.167333 2.941678 4.272215 17 C 1.718857 6.326521 9.535128 4.993429 5.945014 18 C 2.540487 6.335487 8.796187 4.092159 5.346430 19 C 8.188874 11.555018 12.284584 7.989971 9.143599 20 C 3.985441 7.619120 9.500129 4.767171 6.045184 21 C 4.700884 8.698778 10.849469 6.083524 7.030376 22 C 6.073393 9.922643 11.649539 6.968639 7.932996 23 C 6.759392 10.193005 11.238584 6.773081 7.976171 24 C 6.291682 9.294153 9.942402 5.621176 7.122029 25 C 4.977406 7.978147 9.001758 4.486734 6.107233 26 C 5.270903 2.370839 3.620097 2.358620 3.018036 27 C 6.426838 3.619339 2.345802 2.651700 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673415 29 C 7.831942 3.614321 2.348999 4.945557 5.146976 30 C 6.918256 2.344078 3.605030 4.794922 4.710638 31 C 5.604862 1.357647 4.059144 3.681562 3.682024 32 H 8.023372 6.928584 6.845285 4.787922 3.125689 33 H 6.819198 3.438995 5.032902 4.289810 2.133996 34 H 4.132129 4.774889 5.743795 0.976401 3.217450 35 H 2.844801 2.275912 6.218305 3.354302 4.120775 36 H 2.454511 7.238910 10.613586 6.056395 6.873022 37 H 4.424731 8.703121 11.371359 6.582741 7.281355 38 H 6.770797 10.780619 12.695094 7.988260 8.778729 39 H 7.115420 9.737801 9.787245 5.808024 7.447776 40 H 4.918454 7.365594 7.997125 3.640564 5.614246 41 H 6.570813 4.507722 2.585552 2.257605 3.774143 42 H 8.863668 4.503623 2.588884 5.988263 6.114452 43 H 7.352677 2.554187 4.505509 5.761390 5.438095 44 H 4.186797 2.294644 6.134992 3.358376 2.074482 45 H 3.531342 3.821041 6.767486 2.727205 2.041910 46 H 4.197102 4.643889 5.470877 2.616256 5.173625 47 H 3.436932 4.391505 6.571440 3.936282 5.960083 48 H 4.593329 3.476450 4.882479 3.361007 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430663 6.419187 0.000000 9 N 9.138652 11.216992 7.629187 0.000000 10 C 1.317411 1.358429 5.721535 9.899855 0.000000 11 C 2.201082 1.318472 5.658711 11.301873 2.086848 12 C 2.437045 3.602312 3.365572 10.023496 3.474633 13 C 3.303877 4.414909 2.970347 10.007216 4.296104 14 C 4.611630 5.898666 2.477256 10.047359 5.729751 15 C 5.740774 6.933429 3.180361 10.373128 6.783885 16 C 4.716216 6.434475 1.300156 8.886155 5.985913 17 C 6.047281 8.056262 2.302716 7.749959 7.359848 18 C 5.244095 7.367345 1.381575 6.857869 6.545371 19 C 8.212043 10.349569 6.489084 1.157180 9.059028 20 C 5.617431 7.852245 2.467263 5.384278 6.834006 21 C 6.519633 8.768021 3.729680 4.825833 7.691168 22 C 7.235650 9.480713 4.874559 3.504871 8.297471 23 C 7.158509 9.363062 5.087009 2.591484 8.126855 24 C 6.343789 8.507793 4.253808 3.506637 7.315464 25 C 5.520880 7.713443 2.875411 4.828102 6.628057 26 C 4.036666 4.379928 4.430532 11.347598 4.669426 27 C 4.412782 4.486469 5.193967 11.529014 4.795601 28 C 5.497123 5.065817 6.539953 12.845618 5.645978 29 C 6.187040 5.527438 7.208930 13.926431 6.320167 30 C 5.925692 5.437325 6.684402 13.786369 6.224675 31 C 4.917565 4.882571 5.358351 12.561321 5.447634 32 H 2.097936 2.150607 6.340504 9.595702 1.080922 33 H 3.229944 2.145013 6.156720 12.250639 3.146001 34 H 3.225608 5.004200 1.936112 8.158027 4.360059 35 H 5.091034 6.137954 3.317047 10.938856 6.149105 36 H 6.920442 8.950634 3.344905 7.700852 8.217607 37 H 6.888180 9.090854 4.065637 5.629528 8.084653 38 H 8.062839 10.287464 5.831199 3.485584 9.092084 39 H 6.602424 8.653018 4.894030 3.488954 7.453274 40 H 5.116618 7.203878 2.530375 5.641519 6.201810 41 H 4.204325 4.547530 4.946230 10.732403 4.596318 42 H 7.133423 6.252695 8.281699 14.929380 7.145027 43 H 6.718466 6.108117 7.438956 14.691268 6.991613 44 H 3.263189 3.959253 4.078606 10.953009 4.120610 45 H 2.518832 4.181066 2.755411 9.197174 3.744994 46 H 5.634517 6.954918 3.005713 9.655952 6.660068 47 H 6.637029 7.922927 3.472504 10.548004 7.742511 48 H 6.093260 6.951984 4.187387 11.338396 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894678 3.919095 2.561955 1.535120 0.000000 16 C 5.459868 2.976361 2.526768 1.506824 2.481731 17 C 7.235576 4.807739 4.826259 3.916739 4.666114 18 C 6.679398 4.390983 4.277586 3.673321 4.351211 19 C 10.347844 8.952931 8.929085 8.921613 9.276500 20 C 7.381904 5.363315 5.288548 4.937794 5.488797 21 C 8.360690 6.397258 6.525882 6.143973 6.774990 22 C 9.231979 7.472147 7.590710 7.341199 7.891812 23 C 9.231169 7.661810 7.625740 7.539917 7.941491 24 C 8.353621 6.824211 6.600969 6.600314 6.883948 25 C 7.386271 5.631986 5.349017 5.240462 5.573497 26 C 3.311766 2.515200 1.525466 2.537185 2.999010 27 C 3.726343 3.582283 2.535855 3.621215 3.663818 28 C 4.387824 4.717549 3.805883 4.764232 4.654448 29 C 4.697803 5.074804 4.347838 5.118541 5.095035 30 C 4.370295 4.385465 3.844169 4.417123 4.637814 31 C 3.680531 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222079 6.632726 7.633727 33 H 1.080404 2.863027 3.589607 4.877040 5.918824 34 H 4.372584 2.656772 1.930887 2.491872 3.088192 35 H 4.918783 2.740786 2.164121 1.091901 2.153851 36 H 8.159103 5.768790 5.885695 4.952571 5.662804 37 H 8.603262 6.548601 6.813770 6.306281 7.047978 38 H 10.065381 8.330698 8.550125 8.270621 8.869495 39 H 8.601507 7.280910 6.943128 7.076742 7.226801 40 H 6.842879 5.148999 4.636392 4.618222 4.802238 41 H 4.011823 3.827207 2.732014 3.865217 3.817214 42 H 5.528083 6.121649 5.430623 6.168660 6.058335 43 H 5.016744 5.061875 4.689567 5.088411 5.348846 44 H 2.727289 1.089852 2.184439 2.817570 4.228838 45 H 3.299553 1.089373 2.176968 2.735072 4.180675 46 H 6.067392 4.219744 2.781300 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764736 10.297676 6.772067 27 C 4.878536 7.245946 6.567121 10.543410 7.385565 28 C 6.128155 8.532915 7.915704 11.880047 8.763037 29 C 6.575905 8.988719 8.556737 12.921619 9.554519 30 C 5.869212 8.216299 7.963635 12.731320 9.095979 31 C 4.530113 6.858606 6.612029 11.486156 7.766589 32 H 6.769381 7.957466 7.055200 8.848926 7.132036 33 H 5.741949 7.651905 7.229654 11.266981 8.081215 34 H 2.453669 4.203959 3.189464 7.101994 3.792254 35 H 2.120112 4.265581 4.331561 9.799717 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021508 2.685943 4.591382 2.147494 41 H 4.901566 7.150110 6.297525 9.789717 6.929751 42 H 7.639267 10.054105 9.632432 13.940125 10.624542 43 H 6.509125 8.770629 8.658554 13.618189 9.865809 44 H 3.392240 5.164234 5.014764 9.866646 6.127715 45 H 2.565415 3.951427 3.545411 8.112973 4.480156 46 H 2.769610 4.794699 4.199915 8.596312 5.102748 47 H 2.685560 4.465650 4.390915 9.442398 5.585112 48 H 3.436812 5.699339 5.407594 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076673 9.033582 7.932799 6.724839 27 C 8.709861 9.618336 9.377315 8.163380 7.079405 28 C 10.089995 11.000042 10.736934 9.502260 8.441027 29 C 10.843787 11.852817 11.716165 10.537003 9.395264 30 C 10.318870 11.426594 11.451801 10.367503 9.138380 31 C 8.964741 10.095003 10.179229 9.145875 7.886347 32 H 7.897525 8.335247 8.060462 7.304345 6.809290 33 H 9.087452 10.043647 10.099965 9.205153 8.157524 34 H 5.115459 6.004631 5.847295 4.733874 3.548337 35 H 6.797513 8.066115 8.394968 7.543247 6.170643 36 H 2.929035 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272964 9.067189 8.694532 7.427790 6.444709 42 H 11.920663 12.919042 12.754171 11.554672 10.434262 43 H 11.041199 12.201029 12.310007 11.272549 10.010961 44 H 7.082608 8.235395 8.546641 7.776947 6.547559 45 H 5.411775 6.506789 6.803282 6.090325 4.907068 46 H 6.456046 7.444767 7.324438 6.170485 4.939481 47 H 6.779976 7.937459 8.092186 7.129643 5.816533 48 H 7.837404 8.941969 8.944470 7.836955 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640700 5.631307 6.456338 7.219631 7.227923 33 H 3.152482 3.657987 4.063030 4.065634 3.606339 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760881 4.035743 4.987518 5.043782 4.091859 36 H 7.308860 8.321402 9.603041 10.028556 9.212130 37 H 8.334620 9.148337 10.513965 11.153642 10.504643 38 H 10.052106 10.639379 12.022754 12.845433 12.372763 39 H 8.157787 8.204729 9.491527 10.619056 10.590754 40 H 5.910556 6.148744 7.488545 8.492656 8.328195 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980716 4.912093 4.966467 4.032626 45 H 3.460641 4.489145 5.708234 6.127469 5.420820 46 H 3.319626 3.649803 4.730403 5.436791 5.220570 47 H 4.009143 4.725442 5.636449 5.960559 5.409209 48 H 2.672754 3.194925 3.929411 4.240292 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486613 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990293 4.953276 0.000000 35 H 2.825546 7.126417 4.792972 3.492463 0.000000 36 H 7.857269 8.765668 8.580907 5.244055 5.209954 37 H 9.128946 8.357957 9.264583 5.643342 6.806753 38 H 11.025912 9.087043 10.880690 7.026844 8.932868 39 H 9.444522 7.352888 9.477983 5.018029 8.082231 40 H 7.134418 6.451027 7.575001 2.764777 5.631660 41 H 3.363251 5.289478 4.212858 3.180144 4.519884 42 H 3.383837 8.000998 4.830036 6.932880 6.050258 43 H 2.132238 8.015245 4.114590 6.555060 4.560111 44 H 2.794205 5.157315 2.689433 3.641592 2.568132 45 H 4.096454 4.594615 3.789568 2.556020 3.026341 46 H 4.243845 7.403122 6.244634 2.663189 3.059891 47 H 4.431885 8.588535 6.842327 3.894749 2.516295 48 H 3.073288 7.889854 5.746775 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822759 10.110531 7.366454 5.468162 42 H 11.089901 12.235957 13.916800 11.595892 9.511485 43 H 9.717337 11.142972 13.115239 11.548817 9.243355 44 H 6.059923 7.092748 9.040063 8.291475 6.109591 45 H 4.859912 5.513355 7.323171 6.660716 4.598823 46 H 5.802616 6.887156 8.469304 6.397169 4.059755 47 H 5.352940 6.961957 8.866385 7.548799 5.158609 48 H 6.692612 8.111358 9.929696 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965362 4.506805 0.000000 45 H 4.571999 7.185127 6.065803 1.770810 0.000000 46 H 3.491025 6.391100 6.054251 4.763605 4.407403 47 H 4.894168 6.874336 5.987932 4.915784 4.826600 48 H 3.557150 5.135886 4.550699 4.420698 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796263826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3401 3290. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000064 0.000000075 -0.000000168 2 9 0.000000235 0.000000599 0.000000292 3 9 0.000000181 0.000000700 0.000000171 4 8 -0.000000035 0.000000077 0.000000011 5 7 0.000000338 -0.000000191 0.000000262 6 7 0.000000062 -0.000000058 0.000000566 7 7 0.000000494 -0.000000207 0.000000505 8 7 -0.000000143 -0.000000091 -0.000000230 9 7 -0.000000438 -0.000001319 -0.000000573 10 6 0.000000231 -0.000000267 0.000000516 11 6 0.000000181 0.000000309 0.000000852 12 6 0.000000187 0.000000054 0.000000261 13 6 0.000000074 0.000000244 0.000000096 14 6 -0.000000001 0.000000273 -0.000000051 15 6 -0.000000081 0.000000447 -0.000000251 16 6 -0.000000025 0.000000105 -0.000000129 17 6 -0.000000162 -0.000000146 -0.000000227 18 6 -0.000000165 -0.000000278 -0.000000272 19 6 -0.000000573 -0.000001024 -0.000000664 20 6 -0.000000218 -0.000000471 -0.000000334 21 6 -0.000000265 -0.000000718 -0.000000313 22 6 -0.000000214 -0.000000914 -0.000000446 23 6 -0.000000320 -0.000000924 -0.000000431 24 6 -0.000000357 -0.000000731 -0.000000349 25 6 -0.000000213 -0.000000490 -0.000000368 26 6 0.000000203 0.000000455 0.000000189 27 6 0.000000128 0.000000471 0.000000133 28 6 0.000000180 0.000000668 0.000000227 29 6 0.000000273 0.000000838 0.000000297 30 6 0.000000283 0.000000806 0.000000338 31 6 0.000000228 0.000000614 0.000000299 32 1 0.000000256 -0.000000401 0.000000573 33 1 0.000000364 0.000000259 0.000000622 34 1 -0.000000051 -0.000000004 -0.000000078 35 1 0.000000064 0.000000411 0.000000015 36 1 -0.000000193 -0.000000289 -0.000000284 37 1 -0.000000248 -0.000000644 -0.000000290 38 1 -0.000000352 -0.000001015 -0.000000438 39 1 -0.000000374 -0.000000730 -0.000000505 40 1 -0.000000251 -0.000000365 -0.000000386 41 1 0.000000073 0.000000359 0.000000055 42 1 0.000000309 0.000000990 0.000000366 43 1 0.000000332 0.000000938 0.000000417 44 1 0.000000207 0.000000162 0.000000384 45 1 0.000000163 -0.000000019 0.000000237 46 1 -0.000000138 0.000000352 -0.000000328 47 1 -0.000000133 0.000000486 -0.000000369 48 1 -0.000000030 0.000000602 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 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= -9.09D-13 DEPred=-2.08D-11 R= 4.36D-02 Trust test= 4.36D-02 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00276 0.00375 0.00428 0.00778 0.00841 Eigenvalues --- 0.01021 0.01183 0.01270 0.01653 0.01710 Eigenvalues --- 0.01834 0.01953 0.02031 0.02123 0.02145 Eigenvalues --- 0.02177 0.02193 0.02213 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02291 0.02302 0.02343 0.02405 0.02519 Eigenvalues --- 0.02606 0.02875 0.02950 0.03264 0.04499 Eigenvalues --- 0.04778 0.05089 0.05206 0.05421 0.05521 Eigenvalues --- 0.05619 0.05870 0.06107 0.06733 0.06991 Eigenvalues --- 0.07896 0.08436 0.08770 0.09495 0.12529 Eigenvalues --- 0.14925 0.15543 0.15796 0.15919 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16039 0.16048 0.16342 0.17528 0.18128 Eigenvalues --- 0.19188 0.19362 0.21292 0.22007 0.22101 Eigenvalues --- 0.22912 0.23118 0.23500 0.23655 0.23966 Eigenvalues --- 0.24202 0.24621 0.24896 0.24978 0.25104 Eigenvalues --- 0.25168 0.25706 0.26138 0.26431 0.26907 Eigenvalues --- 0.28712 0.29533 0.30221 0.30495 0.31984 Eigenvalues --- 0.33304 0.33443 0.34305 0.34598 0.34691 Eigenvalues --- 0.34749 0.34983 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35603 0.35613 0.35809 Eigenvalues --- 0.35992 0.36028 0.36278 0.36473 0.38722 Eigenvalues --- 0.39395 0.40250 0.41035 0.42510 0.42827 Eigenvalues --- 0.43403 0.43611 0.46088 0.46281 0.46605 Eigenvalues --- 0.47211 0.47418 0.47752 0.47972 0.48354 Eigenvalues --- 0.48556 0.49564 0.50546 0.51367 0.52550 Eigenvalues --- 0.52973 0.53831 0.55574 0.57579 0.60533 Eigenvalues --- 0.65387 0.66961 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.78253636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75561919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -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 0.000006 0.000004 NO Predicted change in Energy=-4.047520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927274 6.670283 2 9 0 -1.999795 10.813971 2.821630 3 9 0 2.358003 9.390887 -0.063521 4 8 0 1.085911 8.421972 4.459208 5 7 0 1.126905 11.192022 5.092794 6 7 0 2.131368 10.913726 5.954376 7 7 0 2.718910 12.602295 4.577005 8 7 0 -0.490004 7.382037 6.489535 9 7 0 3.765246 4.253728 11.995078 10 6 0 3.058243 11.782584 5.605720 11 6 0 1.499065 12.197934 4.282321 12 6 0 -0.103107 10.428083 5.111490 13 6 0 -0.055687 9.191859 4.174609 14 6 0 -1.349054 8.335756 4.370749 15 6 0 -1.361808 7.112864 3.442867 16 6 0 -1.474881 7.878248 5.800914 17 6 0 -2.192341 7.232045 8.032925 18 6 0 -0.872887 7.015635 7.765426 19 6 0 2.983651 4.723204 11.282501 20 6 0 0.122265 6.433586 8.683379 21 6 0 -0.113945 6.374958 10.060932 22 6 0 0.817862 5.813072 10.915498 23 6 0 2.013638 5.304220 10.400047 24 6 0 2.264806 5.365286 9.026977 25 6 0 1.323972 5.926342 8.180224 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173759 9.302394 1.959478 28 6 0 1.274980 9.743796 0.651906 29 6 0 0.308097 10.531837 0.054437 30 6 0 -0.803977 10.887733 0.806864 31 6 0 -0.902311 10.445320 2.112523 32 1 0 4.010735 11.832274 6.114329 33 1 0 0.857164 12.599564 3.511653 34 1 0 0.928654 7.988730 5.319981 35 1 0 -2.207875 8.968106 4.136641 36 1 0 -2.742463 7.007128 8.933765 37 1 0 -1.027043 6.786694 10.475329 38 1 0 0.628492 5.773562 11.981770 39 1 0 3.192728 4.971349 8.629066 40 1 0 1.513649 5.968892 7.114991 41 1 0 1.952172 8.688754 2.391552 42 1 0 0.426753 10.856152 -0.972142 43 1 0 -1.595489 11.502487 0.395449 44 1 0 -0.928343 11.083150 4.832833 45 1 0 -0.246580 10.104558 6.141772 46 1 0 -0.475958 6.499787 3.616256 47 1 0 -2.249450 6.504240 3.627351 48 1 0 -1.371528 7.421338 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909011 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651214 4.233782 4.797092 0.000000 5 N 5.475581 3.882958 5.598864 2.841881 0.000000 6 N 5.959698 5.185611 6.211722 3.088259 1.352301 7 N 7.659711 5.342810 5.654899 4.489506 2.188467 8 N 2.551626 5.245109 7.422208 2.772580 4.368211 9 N 9.343158 12.665885 13.182585 9.019004 10.136187 10 C 7.239504 5.854325 6.192806 4.061809 2.083728 11 C 6.630860 4.036210 5.244391 3.802614 1.344331 12 C 4.115601 2.998298 5.823536 2.421511 1.448062 13 C 4.044327 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994126 5.875230 2.438096 3.848373 15 C 3.699396 3.806725 5.596529 2.956018 5.055243 16 C 1.735502 4.215465 7.167334 2.941678 4.272215 17 C 1.718857 6.326521 9.535128 4.993427 5.945013 18 C 2.540487 6.335488 8.796186 4.092157 5.346432 19 C 8.188874 11.555021 12.284580 7.989970 9.143609 20 C 3.985441 7.619122 9.500127 4.767170 6.045189 21 C 4.700885 8.698780 10.849466 6.083521 7.030377 22 C 6.073394 9.922645 11.649535 6.968636 7.933000 23 C 6.759392 10.193008 11.238581 6.773081 7.976180 24 C 6.291681 9.294156 9.942400 5.621178 7.122041 25 C 4.977406 7.978150 9.001757 4.486736 6.107245 26 C 5.270903 2.370839 3.620097 2.358620 3.018034 27 C 6.426839 3.619339 2.345802 2.651700 3.659311 28 C 7.588978 4.071502 1.345110 4.034664 4.673411 29 C 7.831943 3.614321 2.348999 4.945557 5.146973 30 C 6.918256 2.344078 3.605030 4.794922 4.710637 31 C 5.604862 1.357647 4.059144 3.681562 3.682023 32 H 8.023369 6.928584 6.845270 4.787920 3.125689 33 H 6.819194 3.438995 5.032891 4.289808 2.133996 34 H 4.132126 4.774889 5.743795 0.976401 3.217452 35 H 2.844801 2.275911 6.218308 3.354302 4.120775 36 H 2.454511 7.238910 10.613587 6.056393 6.873020 37 H 4.424733 8.703121 11.371355 6.582736 7.281352 38 H 6.770798 10.780621 12.695089 7.988257 8.778731 39 H 7.115419 9.737805 9.787244 5.808028 7.447792 40 H 4.918453 7.365598 7.997125 3.640569 5.614261 41 H 6.570814 4.507722 2.585551 2.257605 3.774138 42 H 8.863669 4.503623 2.588884 5.988263 6.114448 43 H 7.352678 2.554187 4.505509 5.761390 5.438094 44 H 4.186792 2.294647 6.134991 3.358376 2.074483 45 H 3.531339 3.821044 6.767484 2.727205 2.041909 46 H 4.197104 4.643888 5.470882 2.616256 5.173625 47 H 3.436936 4.391503 6.571445 3.936282 5.960083 48 H 4.593332 3.476448 4.882484 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419189 0.000000 9 N 9.138666 11.217005 7.629186 0.000000 10 C 1.317411 1.358429 5.721538 9.899870 0.000000 11 C 2.201082 1.318472 5.658714 11.301884 2.086848 12 C 2.437044 3.602312 3.365574 10.023502 3.474633 13 C 3.303878 4.414905 2.970348 10.007217 4.296102 14 C 4.611631 5.898663 2.477256 10.047358 5.729750 15 C 5.740776 6.933425 3.180359 10.373122 6.783883 16 C 4.716217 6.434474 1.300155 8.886154 5.985912 17 C 6.047280 8.056262 2.302716 7.749959 7.359848 18 C 5.244098 7.367347 1.381575 6.857868 6.545374 19 C 8.212056 10.349582 6.489083 1.157180 9.059042 20 C 5.617438 7.852251 2.467263 5.384277 6.834013 21 C 6.519635 8.768024 3.729679 4.825832 7.691171 22 C 7.235655 9.480719 4.874558 3.504871 8.297477 23 C 7.158520 9.363073 5.087009 2.591484 8.126867 24 C 6.343806 8.507807 4.253808 3.506637 7.315481 25 C 5.520895 7.713455 2.875411 4.828102 6.628071 26 C 4.036665 4.379920 4.430532 11.347598 4.669422 27 C 4.412779 4.486456 5.193967 11.529012 4.795592 28 C 5.497120 5.065802 6.539953 12.845615 5.645968 29 C 6.187038 5.527426 7.208931 13.926429 6.320159 30 C 5.925691 5.437318 6.684402 13.786369 6.224671 31 C 4.917565 4.882566 5.358352 12.561322 5.447631 32 H 2.097936 2.150607 6.340508 9.595720 1.080922 33 H 3.229944 2.145012 6.156722 12.250649 3.146001 34 H 3.225613 5.004199 1.936111 8.158027 4.360059 35 H 5.091034 6.137953 3.317047 10.938856 6.149104 36 H 6.920441 8.950634 3.344905 7.700852 8.217607 37 H 6.888176 9.090853 4.065637 5.629528 8.084650 38 H 8.062841 10.287467 5.831198 3.485585 9.092087 39 H 6.602446 8.653036 4.894030 3.488953 7.453296 40 H 5.116638 7.203892 2.530376 5.641518 6.201828 41 H 4.204322 4.547515 4.946230 10.732399 4.596308 42 H 7.133420 6.252682 8.281699 14.929378 7.145018 43 H 6.718465 6.108112 7.438957 14.691269 6.991609 44 H 3.263188 3.959255 4.078608 10.953015 4.120611 45 H 2.518830 4.181067 2.755415 9.197181 3.744994 46 H 5.634519 6.954913 3.005710 9.655944 6.660066 47 H 6.637031 7.922924 3.472502 10.547996 7.742510 48 H 6.093261 6.951979 4.187385 11.338389 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386051 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894676 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976361 2.526768 1.506824 2.481731 17 C 7.235575 4.807737 4.826258 3.916739 4.666115 18 C 6.679401 4.390984 4.277585 3.673321 4.351209 19 C 10.347854 8.952938 8.929086 8.921612 9.276494 20 C 7.381909 5.363319 5.288548 4.937793 5.488794 21 C 8.360693 6.397258 6.525881 6.143973 6.774988 22 C 9.231984 7.472150 7.590710 7.341198 7.891808 23 C 9.231178 7.661816 7.625741 7.539916 7.941485 24 C 8.353634 6.824219 6.600972 6.600313 6.883942 25 C 7.386282 5.631994 5.349019 5.240462 5.573491 26 C 3.311762 2.515200 1.525466 2.537185 2.999011 27 C 3.726335 3.582282 2.535855 3.621216 3.663821 28 C 4.387815 4.717548 3.805883 4.764234 4.654451 29 C 4.697796 5.074804 4.347838 5.118542 5.095038 30 C 4.370290 4.385465 3.844169 4.417123 4.637815 31 C 3.680528 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461068 5.222077 6.632725 7.633725 33 H 1.080404 2.863028 3.589605 4.877038 5.918821 34 H 4.372585 2.656773 1.930887 2.491871 3.088190 35 H 4.918782 2.740787 2.164121 1.091901 2.153851 36 H 8.159102 5.768789 5.885694 4.952571 5.662805 37 H 8.603259 6.548598 6.813767 6.306281 7.047977 38 H 10.065384 8.330699 8.550124 8.270620 8.869492 39 H 8.601523 7.280921 6.943132 7.076742 7.226794 40 H 6.842893 5.149009 4.636396 4.618221 4.802231 41 H 4.011815 3.827205 2.732014 3.865220 3.817218 42 H 5.528076 6.121648 5.430623 6.168661 6.058338 43 H 5.016741 5.061876 4.689567 5.088411 5.348845 44 H 2.727291 1.089853 2.184439 2.817569 4.228838 45 H 3.299553 1.089373 2.176968 2.735074 4.180676 46 H 6.067391 4.219745 2.781301 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159883 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764736 10.297676 6.772067 27 C 4.878537 7.245946 6.567120 10.543408 7.385564 28 C 6.128156 8.532916 7.915704 11.880044 8.763036 29 C 6.575906 8.988720 8.556737 12.921618 9.554519 30 C 5.869213 8.216299 7.963636 12.731320 9.095980 31 C 4.530113 6.858606 6.612029 11.486157 7.766590 32 H 6.769381 7.957466 7.055203 8.848942 7.132043 33 H 5.741948 7.651904 7.229656 11.266990 8.081219 34 H 2.453667 4.203956 3.189462 7.101993 3.792253 35 H 2.120113 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204632 6.597064 2.932288 37 H 4.821017 2.742552 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671891 3.401659 39 H 6.183451 5.870698 4.631868 2.673201 3.401298 40 H 3.782029 4.021507 2.685943 4.591381 2.147494 41 H 4.901567 7.150110 6.297524 9.789714 6.929749 42 H 7.639268 10.054106 9.632432 13.940124 10.624542 43 H 6.509125 8.770630 8.658554 13.618190 9.865810 44 H 3.392239 5.164232 5.014764 9.866653 6.127718 45 H 2.565416 3.951427 3.545414 8.112980 4.480161 46 H 2.769609 4.794699 4.199913 8.596304 5.102743 47 H 2.685560 4.465652 4.390913 9.442391 5.585109 48 H 3.436812 5.699340 5.407593 10.257399 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036394 9.076672 9.033582 7.932801 6.724841 27 C 8.709858 9.618333 9.377314 8.163379 7.079405 28 C 10.089993 11.000039 10.736932 9.502259 8.441026 29 C 10.843786 11.852816 11.716164 10.537003 9.395264 30 C 10.318869 11.426593 11.451801 10.367504 9.138381 31 C 8.964741 10.095003 10.179230 9.145877 7.886349 32 H 7.897528 8.335253 8.060475 7.304364 6.809305 33 H 9.087454 10.043651 10.099973 9.205164 8.157533 34 H 5.115456 6.004629 5.847295 4.733876 3.548339 35 H 6.797513 8.066116 8.394968 7.543247 6.170643 36 H 2.929036 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272960 9.067185 8.694529 7.427789 6.444709 42 H 11.920662 12.919040 12.754170 11.554672 10.434262 43 H 11.041199 12.201030 12.310008 11.272551 10.010962 44 H 7.082608 8.235398 8.546647 7.776955 6.547566 45 H 5.411776 6.506792 6.803289 6.090334 4.907077 46 H 6.456042 7.444762 7.324431 6.170477 4.939473 47 H 6.779975 7.937456 8.092180 7.129635 5.816525 48 H 7.837402 8.941966 8.944465 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640695 5.631297 6.456327 7.219623 7.227918 33 H 3.152476 3.657978 4.063020 4.065625 3.606333 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760882 4.035745 4.987520 5.043784 4.091860 36 H 7.308859 8.321402 9.603041 10.028557 9.212131 37 H 8.334617 9.148333 10.513962 11.153640 10.504642 38 H 10.052104 10.639376 12.022750 12.845431 12.372762 39 H 8.157790 8.204730 9.491527 10.619057 10.590755 40 H 5.910559 6.148746 7.488546 8.492658 8.328196 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980716 4.912092 4.966467 4.032627 45 H 3.460641 4.489144 5.708233 6.127469 5.420821 46 H 3.319627 3.649806 4.730407 5.436793 5.220570 47 H 4.009144 4.725445 5.636453 5.960561 5.409210 48 H 2.672755 3.194929 3.929415 4.240295 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486610 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990294 4.953276 0.000000 35 H 2.825547 7.126417 4.792970 3.492462 0.000000 36 H 7.857269 8.765668 8.580907 5.244052 5.209954 37 H 9.128945 8.357954 9.264582 5.643337 6.806753 38 H 11.025911 9.087047 10.880692 7.026841 8.932868 39 H 9.444524 7.352913 9.477997 5.018033 8.082231 40 H 7.134421 6.451047 7.575013 2.764783 5.631660 41 H 3.363251 5.289467 4.212849 3.180144 4.519886 42 H 3.383837 8.000988 4.830027 6.932880 6.050260 43 H 2.132238 8.015241 4.114585 6.555059 4.560112 44 H 2.794207 5.157316 2.689435 3.641592 2.568131 45 H 4.096456 4.594615 3.789569 2.556020 3.026343 46 H 4.243845 7.403120 6.244632 2.663187 3.059891 47 H 4.431885 8.588534 6.842325 3.894747 2.516295 48 H 3.073288 7.889851 5.746771 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822755 10.110526 7.366454 5.468164 42 H 11.089902 12.235956 13.916798 11.595892 9.511486 43 H 9.717337 11.142971 13.115239 11.548819 9.243357 44 H 6.059921 7.092746 9.040064 8.291485 6.109599 45 H 4.859911 5.513353 7.323172 6.660728 4.598835 46 H 5.802616 6.887154 8.469300 6.397159 4.059745 47 H 5.352942 6.961958 8.866383 7.548788 5.158599 48 H 6.692613 8.111357 9.929693 8.104552 5.718482 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471058 5.965363 4.506806 0.000000 45 H 4.571997 7.185127 6.065805 1.770810 0.000000 46 H 3.491030 6.391103 6.054251 4.763605 4.407404 47 H 4.894173 6.874339 5.987932 4.915784 4.826602 48 H 3.557155 5.135888 4.550698 4.420698 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797342144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000000 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000060 -0.000000183 2 9 0.000000235 0.000000625 0.000000364 3 9 0.000000143 0.000000653 0.000000162 4 8 -0.000000007 0.000000090 0.000000034 5 7 0.000000047 0.000000263 0.000000711 6 7 0.000000349 -0.000000531 -0.000000041 7 7 0.000000173 0.000000285 0.000000993 8 7 -0.000000122 -0.000000057 -0.000000220 9 7 -0.000000364 -0.000001326 -0.000000462 10 6 0.000000353 -0.000000248 0.000000672 11 6 0.000000424 -0.000000292 0.000000210 12 6 0.000000145 0.000000226 0.000000330 13 6 0.000000106 0.000000188 0.000000073 14 6 -0.000000009 0.000000385 -0.000000078 15 6 -0.000000067 0.000000421 -0.000000258 16 6 -0.000000060 0.000000072 -0.000000109 17 6 -0.000000143 -0.000000205 -0.000000243 18 6 -0.000000143 -0.000000263 -0.000000277 19 6 -0.000000756 -0.000000933 -0.000000881 20 6 -0.000000252 -0.000000476 -0.000000388 21 6 -0.000000264 -0.000000758 -0.000000243 22 6 -0.000000188 -0.000000986 -0.000000449 23 6 -0.000000233 -0.000000961 -0.000000372 24 6 -0.000000325 -0.000000671 -0.000000252 25 6 -0.000000182 -0.000000482 -0.000000381 26 6 0.000000142 0.000000465 0.000000138 27 6 0.000000046 0.000000460 0.000000157 28 6 0.000000215 0.000000672 0.000000173 29 6 0.000000260 0.000000822 0.000000341 30 6 0.000000280 0.000000855 0.000000362 31 6 0.000000297 0.000000585 0.000000248 32 1 0.000000268 -0.000000398 0.000000594 33 1 0.000000371 0.000000279 0.000000684 34 1 0.000000003 -0.000000042 -0.000000071 35 1 0.000000071 0.000000396 0.000000030 36 1 -0.000000213 -0.000000287 -0.000000285 37 1 -0.000000273 -0.000000702 -0.000000302 38 1 -0.000000385 -0.000001048 -0.000000468 39 1 -0.000000363 -0.000000660 -0.000000504 40 1 -0.000000235 -0.000000321 -0.000000369 41 1 0.000000059 0.000000307 0.000000047 42 1 0.000000319 0.000000986 0.000000354 43 1 0.000000352 0.000000966 0.000000435 44 1 0.000000229 0.000000179 0.000000399 45 1 0.000000097 -0.000000092 0.000000215 46 1 -0.000000137 0.000000355 -0.000000333 47 1 -0.000000124 0.000000511 -0.000000359 48 1 -0.000000032 0.000000630 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001326 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000100 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 101 170 DE= -4.55D-12 DEPred=-4.05D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.68283402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 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0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.958998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927259 6.670274 2 9 0 -1.999772 10.814000 2.821656 3 9 0 2.357975 9.390856 -0.063543 4 8 0 1.085913 8.421949 4.459197 5 7 0 1.126926 11.192011 5.092785 6 7 0 2.131417 10.913698 5.954329 7 7 0 2.718901 12.602317 4.576995 8 7 0 -0.490006 7.382036 6.489535 9 7 0 3.765242 4.253761 11.995102 10 6 0 3.058273 11.782577 5.605675 11 6 0 1.499054 12.197949 4.282331 12 6 0 -0.103083 10.428066 5.111499 13 6 0 -0.055679 9.191849 4.174608 14 6 0 -1.349053 8.335757 4.370749 15 6 0 -1.361820 7.112869 3.442861 16 6 0 -1.474882 7.878244 5.800912 17 6 0 -2.192349 7.232030 8.032917 18 6 0 -0.872893 7.015627 7.765425 19 6 0 2.983647 4.723229 11.282519 20 6 0 0.122258 6.433584 8.683382 21 6 0 -0.113978 6.374912 10.060929 22 6 0 0.817830 5.813035 10.915499 23 6 0 2.013633 5.304235 10.400061 24 6 0 2.264827 5.365344 9.026998 25 6 0 1.323993 5.926392 8.180239 26 6 0 0.064277 9.651572 2.725019 27 6 0 1.173750 9.302376 1.959467 28 6 0 1.274965 9.743782 0.651896 29 6 0 0.308089 10.531841 0.054440 30 6 0 -0.803972 10.887753 0.806879 31 6 0 -0.902301 10.445336 2.112537 32 1 0 4.010777 11.832262 6.114259 33 1 0 0.857127 12.599596 3.511693 34 1 0 0.928660 7.988710 5.319972 35 1 0 -2.207869 8.968115 4.136645 36 1 0 -2.742476 7.007109 8.933754 37 1 0 -1.027098 6.786606 10.475318 38 1 0 0.628438 5.773491 11.981766 39 1 0 3.192770 4.971449 8.629095 40 1 0 1.513690 5.968974 7.115011 41 1 0 1.952156 8.688721 2.391532 42 1 0 0.426741 10.856158 -0.972139 43 1 0 -1.595478 11.502521 0.395475 44 1 0 -0.928326 11.083135 4.832863 45 1 0 -0.246536 10.104532 6.141781 46 1 0 -0.475975 6.499783 3.616247 47 1 0 -2.249467 6.504253 3.627344 48 1 0 -1.371538 7.421347 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714309 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475602 3.882932 5.598872 2.841893 0.000000 6 N 5.959743 5.185587 6.211696 3.088254 1.352301 7 N 7.659731 5.342768 5.654940 4.489544 2.188467 8 N 2.551626 5.245104 7.422209 2.772583 4.368213 9 N 9.343158 12.665869 13.182605 9.019005 10.136172 10 C 7.239543 5.854291 6.192800 4.061826 2.083729 11 C 6.630869 4.036170 5.244438 3.802649 1.344332 12 C 4.115614 2.998292 5.823544 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498450 14 C 2.846418 2.994130 5.875222 2.438096 3.848375 15 C 3.699385 3.806738 5.596514 2.956015 5.055245 16 C 1.735502 4.215465 7.167330 2.941681 4.272223 17 C 1.718857 6.326519 9.535127 4.993435 5.945032 18 C 2.540488 6.335483 8.796190 4.092164 5.346443 19 C 8.188875 11.555006 12.284598 7.989972 9.143596 20 C 3.985441 7.619113 9.500136 4.767175 6.045193 21 C 4.700882 8.698781 10.849488 6.083543 7.030414 22 C 6.073392 9.922643 11.649559 6.968654 7.933027 23 C 6.759394 10.192995 11.238596 6.773084 7.976172 24 C 6.291684 9.294134 9.942402 5.621163 7.122000 25 C 4.977410 7.978129 9.001754 4.486718 6.107204 26 C 5.270904 2.370839 3.620097 2.358620 3.018028 27 C 6.426837 3.619339 2.345802 2.651701 3.659316 28 C 7.588973 4.071502 1.345110 4.034665 4.673412 29 C 7.831938 3.614321 2.348999 4.945557 5.146964 30 C 6.918254 2.344078 3.605030 4.794922 4.710619 31 C 5.604862 1.357647 4.059144 3.681562 3.682005 32 H 8.023417 6.928550 6.845251 4.787932 3.125689 33 H 6.819186 3.438950 5.032978 4.289853 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217461 35 H 2.844802 2.275915 6.218297 3.354302 4.120773 36 H 2.454510 7.238907 10.613586 6.056401 6.873042 37 H 4.424728 8.703134 11.371386 6.582771 7.281419 38 H 6.770794 10.780624 12.695121 7.988283 8.778776 39 H 7.115423 9.737774 9.787237 5.807999 7.447723 40 H 4.918460 7.365568 7.997108 3.640526 5.614187 41 H 6.570811 4.507722 2.585552 2.257605 3.774154 42 H 8.863663 4.503623 2.588884 5.988263 6.114439 43 H 7.352675 2.554187 4.505509 5.761391 5.438072 44 H 4.186786 2.294643 6.135011 3.358376 2.074481 45 H 3.531368 3.821048 6.767485 2.727195 2.041911 46 H 4.197093 4.643900 5.470871 2.616254 5.173631 47 H 3.436920 4.391515 6.571427 3.936280 5.960086 48 H 4.593323 3.476465 4.882463 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430682 6.419208 0.000000 9 N 9.138658 11.217020 7.629187 0.000000 10 C 1.317411 1.358429 5.721561 9.899882 0.000000 11 C 2.201082 1.318472 5.658721 11.301883 2.086848 12 C 2.437045 3.602312 3.365560 10.023471 3.474633 13 C 3.303870 4.414918 2.970345 10.007210 4.296105 14 C 4.611635 5.898671 2.477257 10.047360 5.729758 15 C 5.740773 6.933440 3.180367 10.373142 6.783889 16 C 4.716239 6.434489 1.300155 8.886155 5.985935 17 C 6.047327 8.056287 2.302716 7.749960 7.359893 18 C 5.244130 7.367372 1.381575 6.857869 6.545410 19 C 8.212053 10.349598 6.489084 1.157180 9.059058 20 C 5.617461 7.852275 2.467263 5.384278 6.834046 21 C 6.519703 8.768084 3.729684 4.825832 7.691248 22 C 7.235709 9.480773 4.874562 3.504870 8.297545 23 C 7.158524 9.363092 5.087010 2.591483 8.126889 24 C 6.343762 8.507790 4.253806 3.506637 7.315455 25 C 5.520854 7.713437 2.875408 4.828102 6.628048 26 C 4.036641 4.379925 4.430532 11.347597 4.669408 27 C 4.412755 4.486486 5.193968 11.529020 4.795586 28 C 5.497091 5.065825 6.539954 12.845626 5.645954 29 C 6.187005 5.527422 7.208930 13.926435 6.320131 30 C 5.925658 5.437292 6.684400 13.786366 6.224635 31 C 4.917537 4.882543 5.358349 12.561315 5.447602 32 H 2.097936 2.150607 6.340536 9.595743 1.080922 33 H 3.229944 2.145013 6.156724 12.250646 3.146001 34 H 3.225614 5.004233 1.936116 8.158027 4.360081 35 H 5.091039 6.137947 3.317046 10.938854 6.149105 36 H 6.920494 8.950661 3.344906 7.700855 8.217657 37 H 6.888283 9.090941 4.065645 5.629526 8.084764 38 H 8.062919 10.287543 5.831203 3.485583 9.092181 39 H 6.602361 8.652989 4.894026 3.488954 7.453229 40 H 5.116548 7.203839 2.530368 5.641518 6.201758 41 H 4.204305 4.547569 4.946232 10.732414 4.596320 42 H 7.133386 6.252676 8.281699 14.929386 7.144987 43 H 6.718432 6.108071 7.438954 14.691262 6.991567 44 H 3.263192 3.959248 4.078581 10.952972 4.120610 45 H 2.518839 4.181065 2.755394 9.197133 3.744998 46 H 5.634516 6.954941 3.005720 9.655969 6.660079 47 H 6.637034 7.922936 3.472513 10.548024 7.742519 48 H 6.093248 6.951987 4.187391 11.338409 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386065 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894688 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976359 2.526768 1.506824 2.481731 17 C 7.235586 4.807741 4.826261 3.916738 4.666111 18 C 6.679411 4.390976 4.277586 3.673322 4.351213 19 C 10.347854 8.952908 8.929079 8.921615 9.276513 20 C 7.381918 5.363302 5.288546 4.937795 5.488804 21 C 8.360731 6.397267 6.525894 6.143978 6.774991 22 C 9.232016 7.472149 7.590719 7.341203 7.891816 23 C 9.231181 7.661789 7.625736 7.539919 7.941502 24 C 8.353607 6.824169 6.600952 6.600313 6.883966 25 C 7.386255 5.631943 5.348998 5.240460 5.573514 26 C 3.311772 2.515201 1.525465 2.537183 2.999011 27 C 3.726373 3.582287 2.535855 3.621210 3.663811 28 C 4.387847 4.717554 3.805883 4.764228 4.654441 29 C 4.697805 5.074807 4.347837 5.118537 5.095033 30 C 4.370275 4.385466 3.844169 4.417122 4.637817 31 C 3.680511 3.103678 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222078 6.632734 7.633730 33 H 1.080404 2.863027 3.589625 4.877041 5.918837 34 H 4.372612 2.656767 1.930886 2.491874 3.088193 35 H 4.918773 2.740789 2.164121 1.091901 2.153851 36 H 8.159113 5.768793 5.885697 4.952570 5.662800 37 H 8.603323 6.548633 6.813794 6.306289 7.047974 38 H 10.065433 8.330712 8.550140 8.270626 8.869496 39 H 8.601473 7.280852 6.943101 7.076739 7.226824 40 H 6.842837 5.148934 4.636357 4.618217 4.802264 41 H 4.011870 3.827212 2.732014 3.865212 3.817203 42 H 5.528084 6.121652 5.430623 6.168656 6.058332 43 H 5.016712 5.061875 4.689567 5.088411 5.348851 44 H 2.727282 1.089852 2.184439 2.817560 4.228833 45 H 3.299550 1.089373 2.176967 2.735080 4.180678 46 H 6.067413 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716936 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452833 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878535 7.245947 6.567123 10.543416 7.385569 28 C 6.128152 8.532915 7.915706 11.880054 8.763041 29 C 6.575903 8.988717 8.556737 12.921623 9.554521 30 C 5.869210 8.216297 7.963634 12.731318 9.095978 31 C 4.530112 6.858605 6.612027 11.486151 7.766586 32 H 6.769409 7.957523 7.055250 8.848970 7.132089 33 H 5.741946 7.651898 7.229655 11.266986 8.081218 34 H 2.453674 4.203966 3.189470 7.101993 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742542 2.723922 4.582048 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183450 5.870704 4.631869 2.673202 3.401298 40 H 3.782027 4.021516 2.685945 4.591381 2.147494 41 H 4.901565 7.150112 6.297529 9.789727 6.929757 42 H 7.639264 10.054102 9.632432 13.940130 10.624544 43 H 6.509123 8.770626 8.658551 13.618183 9.865807 44 H 3.392221 5.164215 5.014739 9.866610 6.127686 45 H 2.565420 3.951437 3.545402 8.112934 4.480134 46 H 2.769609 4.794695 4.199918 8.596328 5.102756 47 H 2.685560 4.465646 4.390919 9.442417 5.585122 48 H 3.436812 5.699337 5.407597 10.257416 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036408 9.076683 9.033581 7.932787 6.724826 27 C 8.709877 9.618352 9.377321 8.163373 7.079396 28 C 10.090011 11.000059 10.736941 9.502256 8.441020 29 C 10.843800 11.852829 11.716168 10.536997 9.395255 30 C 10.318879 11.426601 11.451799 10.367491 9.138368 31 C 8.964749 10.095009 10.179225 9.145861 7.886333 32 H 7.897624 8.335342 8.060510 7.304342 6.809287 33 H 9.087476 10.043670 10.099970 9.205140 8.157508 34 H 5.115477 6.004646 5.847296 4.733860 3.548320 35 H 6.797516 8.066118 8.394967 7.543243 6.170639 36 H 2.929027 4.246045 5.260267 5.270405 4.274564 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272984 9.067209 8.694541 7.427786 6.444702 42 H 11.920676 12.919055 12.754175 11.554667 10.434255 43 H 11.041205 12.201034 12.310003 11.272537 10.010948 44 H 7.082598 8.235380 8.546607 7.776897 6.547508 45 H 5.411779 6.506782 6.803246 6.090265 4.907008 46 H 6.456048 7.444772 7.324453 6.170508 4.939502 47 H 6.779975 7.937462 8.092204 7.129672 5.816562 48 H 7.837406 8.941973 8.944481 7.836971 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640676 5.631283 6.456302 7.219585 7.227876 33 H 3.152508 3.658047 4.063090 4.065667 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760878 4.035737 4.987510 5.043776 4.091855 36 H 7.308860 8.321403 9.603040 10.028554 9.212127 37 H 8.334643 9.148363 10.513990 11.153663 10.504661 38 H 10.052122 10.639402 12.022777 12.845451 12.372776 39 H 8.157766 8.204713 9.491514 10.619042 10.590735 40 H 5.910529 6.148720 7.488525 8.492637 8.328173 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980731 4.912111 4.966484 4.032640 45 H 3.460641 4.489144 5.708234 6.127472 5.420825 46 H 3.319629 3.649800 4.730401 5.436793 5.220576 47 H 4.009143 4.725434 5.636440 5.960554 5.409210 48 H 2.672753 3.194914 3.929400 4.240287 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486577 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990314 4.953307 0.000000 35 H 2.825544 7.126420 4.792955 3.492465 0.000000 36 H 7.857267 8.765733 8.580897 5.244063 5.209953 37 H 9.128964 8.358090 9.264622 5.643371 6.806760 38 H 11.025923 9.087165 10.880724 7.026865 8.932872 39 H 9.444499 7.352843 9.477956 5.018003 8.082225 40 H 7.134393 6.450976 7.574966 2.764735 5.631653 41 H 3.363251 5.289468 4.212931 3.180145 4.519877 42 H 3.383837 8.000946 4.830068 6.932881 6.050252 43 H 2.132238 8.015193 4.114567 6.555060 4.560108 44 H 2.794215 5.157316 2.689421 3.641584 2.568123 45 H 4.096459 4.594620 3.789562 2.556004 3.026358 46 H 4.243853 7.403131 6.244663 2.663190 3.059891 47 H 4.431888 8.588545 6.842332 3.894752 2.516294 48 H 3.073295 7.889844 5.746789 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282028 4.950820 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822788 10.110558 7.366439 5.468137 42 H 11.089897 12.235978 13.916819 11.595879 9.511468 43 H 9.717332 11.142987 13.115248 11.548798 9.243335 44 H 6.059904 7.092758 9.040058 8.291412 6.109523 45 H 4.859923 5.513389 7.323177 6.660638 4.598740 46 H 5.802610 6.887151 8.469305 6.397198 4.059787 47 H 5.352935 6.961944 8.866382 7.548838 5.158653 48 H 6.692608 8.111356 9.929698 8.104579 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965381 4.506816 0.000000 45 H 4.571995 7.185130 6.065810 1.770809 0.000000 46 H 3.491017 6.391102 6.054259 4.763600 4.407400 47 H 4.894157 6.874330 5.987935 4.915775 4.826607 48 H 3.557134 5.135880 4.550707 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793320637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000018 -0.000014 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2596 482. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000017 0.000000066 -0.000000121 2 9 0.000000237 0.000000600 0.000000284 3 9 0.000000221 0.000000698 0.000000150 4 8 0.000000073 0.000000033 -0.000000042 5 7 0.000000375 -0.000000372 0.000000111 6 7 0.000000076 0.000000058 0.000000768 7 7 0.000000643 -0.000000366 0.000000423 8 7 -0.000000082 -0.000000096 -0.000000165 9 7 -0.000000567 -0.000001240 -0.000000699 10 6 0.000000141 -0.000000230 0.000000438 11 6 0.000000108 0.000000496 0.000001084 12 6 0.000000156 -0.000000135 0.000000223 13 6 0.000000075 0.000000447 0.000000181 14 6 0.000000016 0.000000197 -0.000000036 15 6 -0.000000088 0.000000495 -0.000000230 16 6 -0.000000060 0.000000112 -0.000000164 17 6 -0.000000176 -0.000000222 -0.000000273 18 6 -0.000000239 -0.000000242 -0.000000194 19 6 -0.000000123 -0.000001290 -0.000000262 20 6 -0.000000227 -0.000000493 -0.000000282 21 6 -0.000000284 -0.000000612 -0.000000406 22 6 -0.000000428 -0.000000837 -0.000000387 23 6 -0.000000459 -0.000000848 -0.000000508 24 6 -0.000000319 -0.000000693 -0.000000638 25 6 -0.000000298 -0.000000533 -0.000000402 26 6 0.000000139 0.000000399 0.000000236 27 6 0.000000216 0.000000457 0.000000085 28 6 0.000000102 0.000000676 0.000000265 29 6 0.000000281 0.000000856 0.000000273 30 6 0.000000310 0.000000791 0.000000301 31 6 0.000000152 0.000000644 0.000000297 32 1 0.000000243 -0.000000410 0.000000553 33 1 0.000000345 0.000000281 0.000000563 34 1 -0.000000112 0.000000042 -0.000000087 35 1 0.000000049 0.000000454 -0.000000002 36 1 -0.000000158 -0.000000299 -0.000000304 37 1 -0.000000223 -0.000000655 -0.000000298 38 1 -0.000000335 -0.000001031 -0.000000387 39 1 -0.000000325 -0.000000755 -0.000000495 40 1 -0.000000237 -0.000000360 -0.000000378 41 1 0.000000081 0.000000373 0.000000060 42 1 0.000000302 0.000000996 0.000000384 43 1 0.000000333 0.000000939 0.000000425 44 1 0.000000256 0.000000228 0.000000337 45 1 0.000000134 -0.000000039 0.000000225 46 1 -0.000000130 0.000000348 -0.000000332 47 1 -0.000000143 0.000000477 -0.000000361 48 1 -0.000000034 0.000000596 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000058 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= -2.50D-11 DEPred=-5.96D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.73457080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541467D-03 Quartic linear search produced a step of -0.37615. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91261 0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 -0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 -0.00000 0.00000 -0.85721 D7 -2.95498 -0.00000 0.00000 -0.00000 0.00000 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 -0.00000 -0.00001 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00001 -0.00238 D11 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D12 -3.11394 0.00000 0.00000 0.00000 0.00001 -3.11393 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56987 -0.00000 -0.00001 -0.00000 -0.00001 -1.56988 D15 2.57075 -0.00000 -0.00001 -0.00000 -0.00001 2.57074 D16 0.53019 -0.00000 -0.00001 -0.00000 -0.00001 0.53018 D17 1.53869 -0.00000 -0.00001 -0.00000 -0.00001 1.53867 D18 -0.60387 0.00000 -0.00001 -0.00000 -0.00001 -0.60389 D19 -2.64444 -0.00000 -0.00001 -0.00000 -0.00001 -2.64445 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13436 0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D25 3.13530 0.00000 0.00000 -0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 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=-1.198400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927256 6.670273 2 9 0 -1.999781 10.813993 2.821648 3 9 0 2.357981 9.390868 -0.063539 4 8 0 1.085912 8.421957 4.459199 5 7 0 1.126920 11.192010 5.092792 6 7 0 2.131398 10.913702 5.954353 7 7 0 2.718912 12.602299 4.577005 8 7 0 -0.490006 7.382037 6.489534 9 7 0 3.765246 4.253762 11.995097 10 6 0 3.058265 11.782569 5.605698 11 6 0 1.499064 12.197938 4.282332 12 6 0 -0.103091 10.428071 5.111496 13 6 0 -0.055682 9.191852 4.174607 14 6 0 -1.349054 8.335756 4.370748 15 6 0 -1.361818 7.112868 3.442860 16 6 0 -1.474882 7.878244 5.800911 17 6 0 -2.192348 7.232027 8.032916 18 6 0 -0.872891 7.015627 7.765423 19 6 0 2.983651 4.723231 11.282515 20 6 0 0.122261 6.433585 8.683379 21 6 0 -0.113966 6.374932 10.060929 22 6 0 0.817842 5.813055 10.915499 23 6 0 2.013637 5.304237 10.400057 24 6 0 2.264821 5.365328 9.026992 25 6 0 1.323987 5.926375 8.180233 26 6 0 0.064274 9.651574 2.725017 27 6 0 1.173751 9.302383 1.959469 28 6 0 1.274967 9.743788 0.651898 29 6 0 0.308089 10.531842 0.054439 30 6 0 -0.803976 10.887749 0.806874 31 6 0 -0.902306 10.445333 2.112532 32 1 0 4.010764 11.832253 6.114293 33 1 0 0.857150 12.599581 3.511682 34 1 0 0.928657 7.988717 5.319973 35 1 0 -2.207872 8.968112 4.136643 36 1 0 -2.742473 7.007105 8.933753 37 1 0 -1.027078 6.786641 10.475320 38 1 0 0.628459 5.773525 11.981768 39 1 0 3.192758 4.971418 8.629087 40 1 0 1.513677 5.968944 7.115004 41 1 0 1.952160 8.688732 2.391536 42 1 0 0.426742 10.856159 -0.972141 43 1 0 -1.595483 11.502513 0.395467 44 1 0 -0.928330 11.083141 4.832852 45 1 0 -0.246555 10.104538 6.141777 46 1 0 -0.475971 6.499785 3.616245 47 1 0 -2.249463 6.504249 3.627344 48 1 0 -1.371538 7.421346 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714311 5.416610 0.000000 4 O 4.651220 4.233782 4.797093 0.000000 5 N 5.475598 3.882944 5.598872 2.841887 0.000000 6 N 5.959727 5.185597 6.211713 3.088255 1.352301 7 N 7.659727 5.342788 5.654928 4.489525 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368208 9 N 9.343158 12.665873 13.182600 9.019005 10.136166 10 C 7.239531 5.854306 6.192808 4.061816 2.083728 11 C 6.630871 4.036189 5.244423 3.802633 1.344332 12 C 4.115613 2.998294 5.823542 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848374 15 C 3.699386 3.806734 5.596518 2.956017 5.055244 16 C 1.735502 4.215466 7.167331 2.941680 4.272219 17 C 1.718857 6.326521 9.535128 4.993433 5.945026 18 C 2.540488 6.335485 8.796189 4.092162 5.346436 19 C 8.188875 11.555010 12.284593 7.989971 9.143590 20 C 3.985441 7.619116 9.500133 4.767174 6.045185 21 C 4.700883 8.698778 10.849480 6.083535 7.030393 22 C 6.073392 9.922641 11.649551 6.968647 7.933008 23 C 6.759393 10.192998 11.238592 6.773083 7.976165 24 C 6.291683 9.294142 9.942404 5.621169 7.122007 25 C 4.977408 7.978137 9.001757 4.486726 6.107212 26 C 5.270905 2.370839 3.620097 2.358620 3.018032 27 C 6.426838 3.619339 2.345802 2.651701 3.659317 28 C 7.588975 4.071502 1.345110 4.034665 4.673415 29 C 7.831941 3.614321 2.348999 4.945557 5.146971 30 C 6.918256 2.344078 3.605030 4.794922 4.710629 31 C 5.604864 1.357647 4.059144 3.681562 3.682015 32 H 8.023400 6.928565 6.845265 4.787924 3.125689 33 H 6.819196 3.438972 5.032945 4.289833 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217453 35 H 2.844802 2.275915 6.218300 3.354302 4.120774 36 H 2.454510 7.238910 10.613586 6.056400 6.873036 37 H 4.424729 8.703126 11.371375 6.582758 7.281387 38 H 6.770795 10.780619 12.695110 7.988273 8.778749 39 H 7.115422 9.737786 9.787243 5.808010 7.447740 40 H 4.918458 7.365581 7.997117 3.640543 5.614209 41 H 6.570812 4.507722 2.585552 2.257605 3.774150 42 H 8.863665 4.503623 2.588884 5.988263 6.114446 43 H 7.352677 2.554187 4.505509 5.761391 5.438084 44 H 4.186796 2.294643 6.135003 3.358376 2.074482 45 H 3.531360 3.821045 6.767486 2.727200 2.041910 46 H 4.197095 4.643895 5.470872 2.616255 5.173628 47 H 3.436921 4.391512 6.571432 3.936281 5.960085 48 H 4.593323 3.476459 4.882470 3.361005 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430670 6.419195 0.000000 9 N 9.138646 11.216995 7.629187 0.000000 10 C 1.317411 1.358429 5.721545 9.899857 0.000000 11 C 2.201082 1.318472 5.658714 11.301870 2.086848 12 C 2.437045 3.602312 3.365563 10.023477 3.474633 13 C 3.303874 4.414912 2.970346 10.007212 4.296103 14 C 4.611632 5.898667 2.477257 10.047360 5.729754 15 C 5.740774 6.933433 3.180366 10.373140 6.783885 16 C 4.716228 6.434482 1.300155 8.886155 5.985924 17 C 6.047308 8.056278 2.302716 7.749959 7.359874 18 C 5.244112 7.367358 1.381575 6.857869 6.545390 19 C 8.212039 10.349574 6.489084 1.157180 9.059033 20 C 5.617442 7.852257 2.467263 5.384278 6.834023 21 C 6.519667 8.768051 3.729682 4.825832 7.691207 22 C 7.235676 9.480740 4.874560 3.504870 8.297505 23 C 7.158509 9.363069 5.087010 2.591483 8.126864 24 C 6.343766 8.507781 4.253808 3.506637 7.315449 25 C 5.520859 7.713432 2.875410 4.828102 6.628043 26 C 4.036654 4.379924 4.430532 11.347597 4.669415 27 C 4.412769 4.486476 5.193968 11.529018 4.795592 28 C 5.497108 5.065820 6.539953 12.845624 5.645964 29 C 6.187023 5.527428 7.208930 13.926433 6.320147 30 C 5.925675 5.437307 6.684401 13.786367 6.224654 31 C 4.917551 4.882555 5.358350 12.561316 5.447616 32 H 2.097935 2.150607 6.340517 9.595710 1.080922 33 H 3.229944 2.145013 6.156720 12.250635 3.146001 34 H 3.225609 5.004214 1.936114 8.158027 4.360066 35 H 5.091036 6.137950 3.317046 10.938855 6.149104 36 H 6.920473 8.950653 3.344906 7.700853 8.217638 37 H 6.888233 9.090899 4.065641 5.629527 8.084711 38 H 8.062877 10.287501 5.831201 3.485584 9.092130 39 H 6.602379 8.652990 4.894028 3.488954 7.453237 40 H 5.116573 7.203848 2.530372 5.641518 6.201773 41 H 4.204316 4.547548 4.946232 10.732410 4.596317 42 H 7.133405 6.252684 8.281699 14.929384 7.145006 43 H 6.718449 6.108092 7.438955 14.691264 6.991588 44 H 3.263190 3.959251 4.078590 10.952983 4.120610 45 H 2.518836 4.181066 2.755398 9.197146 3.744997 46 H 5.634516 6.954927 3.005720 9.655967 6.660071 47 H 6.637031 7.922930 3.472511 10.548019 7.742514 48 H 6.093255 6.951984 4.187391 11.338407 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459872 2.976361 2.526768 1.506824 2.481731 17 C 7.235584 4.807742 4.826261 3.916738 4.666111 18 C 6.679404 4.390979 4.277586 3.673322 4.351213 19 C 10.347841 8.952914 8.929081 8.921614 9.276511 20 C 7.381908 5.363306 5.288547 4.937794 5.488803 21 C 8.360708 6.397260 6.525888 6.143976 6.774992 22 C 9.231994 7.472145 7.590714 7.341201 7.891816 23 C 9.231168 7.661795 7.625737 7.539919 7.941500 24 C 8.353607 6.824184 6.600959 6.600314 6.883962 25 C 7.386257 5.631959 5.349006 5.240462 5.573510 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582286 2.535855 3.621212 3.663814 28 C 4.387839 4.717552 3.805883 4.764230 4.654443 29 C 4.697806 5.074807 4.347838 5.118539 5.095034 30 C 4.370286 4.385466 3.844169 4.417123 4.637816 31 C 3.680521 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222077 6.632728 7.633726 33 H 1.080404 2.863027 3.589617 4.877041 5.918832 34 H 4.372597 2.656768 1.930886 2.491873 3.088194 35 H 4.918778 2.740788 2.164121 1.091901 2.153851 36 H 8.159112 5.768795 5.885697 4.952570 5.662800 37 H 8.603292 6.548616 6.813783 6.306285 7.047976 38 H 10.065404 8.330702 8.550132 8.270623 8.869497 39 H 8.601480 7.280874 6.943112 7.076742 7.226819 40 H 6.842851 5.148960 4.636373 4.618221 4.802257 41 H 4.011849 3.827210 2.732014 3.865214 3.817208 42 H 5.528086 6.121651 5.430623 6.168658 6.058333 43 H 5.016728 5.061876 4.689567 5.088412 5.348849 44 H 2.727285 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735076 4.180676 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297675 6.772067 27 C 4.878535 7.245947 6.567123 10.543414 7.385567 28 C 6.128153 8.532915 7.915706 11.880052 8.763040 29 C 6.575904 8.988719 8.556738 12.921621 9.554520 30 C 5.869212 8.216299 7.963635 12.731318 9.095978 31 C 4.530113 6.858606 6.612028 11.486152 7.766587 32 H 6.769395 7.957499 7.055225 8.848937 7.132059 33 H 5.741948 7.651904 7.229654 11.266976 8.081214 34 H 2.453672 4.203964 3.189468 7.101993 3.792257 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901565 7.150112 6.297527 9.789723 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624544 43 H 6.509124 8.770628 8.658553 13.618185 9.865808 44 H 3.392230 5.164226 5.014750 9.866621 6.127697 45 H 2.565417 3.951435 3.545405 8.112946 4.480141 46 H 2.769609 4.794696 4.199919 8.596326 5.102755 47 H 2.685560 4.465645 4.390917 9.442412 5.585120 48 H 3.436812 5.699337 5.407596 10.257415 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033581 7.932793 6.724832 27 C 8.709870 9.618345 9.377319 8.163377 7.079401 28 C 10.090004 11.000052 10.736939 9.502259 8.441024 29 C 10.843794 11.852824 11.716167 10.537000 9.395260 30 C 10.318874 11.426597 11.451799 10.367497 9.138374 31 C 8.964745 10.095005 10.179226 9.145867 7.886339 32 H 7.897574 8.335291 8.060477 7.304331 6.809278 33 H 9.087462 10.043655 10.099962 9.205140 8.157511 34 H 5.115469 6.004640 5.847296 4.733867 3.548328 35 H 6.797513 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272976 9.067201 8.694538 7.427789 6.444706 42 H 11.920670 12.919049 12.754174 11.554670 10.434259 43 H 11.041201 12.201031 12.310004 11.272542 10.010954 44 H 7.082599 8.235383 8.546618 7.776916 6.547529 45 H 5.411774 6.506781 6.803257 6.090287 4.907031 46 H 6.456050 7.444774 7.324451 6.170503 4.939497 47 H 6.779977 7.937463 8.092199 7.129663 5.816552 48 H 7.837407 8.941974 8.944480 7.836968 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631292 6.456317 7.219606 7.227897 33 H 3.152497 3.658021 4.063064 4.065654 3.606341 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308861 8.321403 9.603041 10.028556 9.212130 37 H 8.334632 9.148351 10.513979 11.153653 10.504652 38 H 10.052114 10.639392 12.022767 12.845443 12.372769 39 H 8.157776 8.204721 9.491521 10.619049 10.590744 40 H 5.910542 6.148732 7.488536 8.492647 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912103 4.966477 4.032634 45 H 3.460641 4.489145 5.708234 6.127471 5.420823 46 H 3.319627 3.649800 4.730401 5.436791 5.220573 47 H 4.009143 4.725437 5.636444 5.960556 5.409210 48 H 2.672754 3.194919 3.929405 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990300 4.953292 0.000000 35 H 2.825545 7.126418 4.792964 3.492463 0.000000 36 H 7.857269 8.765707 8.580905 5.244060 5.209953 37 H 9.128955 8.358027 9.264602 5.643358 6.806755 38 H 11.025916 9.087103 10.880703 7.026856 8.932869 39 H 9.444509 7.352848 9.477962 5.018015 8.082228 40 H 7.134405 6.450989 7.574979 2.764754 5.631657 41 H 3.363251 5.289470 4.212899 3.180145 4.519880 42 H 3.383837 8.000970 4.830056 6.932881 6.050255 43 H 2.132238 8.015217 4.114579 6.555060 4.560110 44 H 2.794211 5.157316 2.689427 3.641586 2.568128 45 H 4.096457 4.594618 3.789565 2.556009 3.026349 46 H 4.243849 7.403124 6.244650 2.663191 3.059891 47 H 4.431887 8.588538 6.842331 3.894751 2.516295 48 H 3.073292 7.889847 5.746784 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709065 2.456947 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110547 7.366447 5.468149 42 H 11.089900 12.235969 13.916810 11.595886 9.511477 43 H 9.717335 11.142978 13.115242 11.548807 9.243345 44 H 6.059916 7.092751 9.040056 8.291437 6.109552 45 H 4.859921 5.513371 7.323170 6.660668 4.598774 46 H 5.802611 6.887156 8.469309 6.397191 4.059778 47 H 5.352934 6.961950 8.866385 7.548825 5.158637 48 H 6.692609 8.111357 9.929699 8.104576 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506811 0.000000 45 H 4.571997 7.185129 6.065807 1.770809 0.000000 46 H 3.491019 6.391100 6.054255 4.763603 4.407401 47 H 4.894162 6.874333 5.987935 4.915780 4.826603 48 H 3.557142 5.135883 4.550703 4.420699 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795012874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000014 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1364 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000146 0.000000094 -0.000000181 2 9 0.000000271 0.000000586 0.000000295 3 9 0.000000169 0.000000692 0.000000173 4 8 -0.000000002 0.000000076 -0.000000024 5 7 0.000000315 0.000000262 0.000000374 6 7 0.000000332 -0.000000469 0.000000290 7 7 0.000000066 0.000000077 0.000000684 8 7 -0.000000175 -0.000000100 -0.000000106 9 7 -0.000000571 -0.000001225 -0.000000695 10 6 0.000000238 -0.000000335 0.000000655 11 6 0.000000393 0.000000042 0.000000509 12 6 0.000000077 0.000000043 0.000000330 13 6 0.000000094 0.000000260 0.000000069 14 6 -0.000000023 0.000000274 -0.000000090 15 6 -0.000000049 0.000000485 -0.000000235 16 6 0.000000066 0.000000048 -0.000000052 17 6 -0.000000164 -0.000000171 -0.000000208 18 6 -0.000000036 -0.000000249 -0.000000446 19 6 -0.000000136 -0.000001299 -0.000000263 20 6 -0.000000230 -0.000000499 -0.000000280 21 6 -0.000000302 -0.000000687 -0.000000438 22 6 -0.000000448 -0.000000862 -0.000000398 23 6 -0.000000418 -0.000000858 -0.000000569 24 6 -0.000000299 -0.000000673 -0.000000554 25 6 -0.000000347 -0.000000422 -0.000000390 26 6 0.000000149 0.000000479 0.000000189 27 6 0.000000143 0.000000450 0.000000122 28 6 0.000000209 0.000000640 0.000000236 29 6 0.000000258 0.000000860 0.000000297 30 6 0.000000277 0.000000804 0.000000372 31 6 0.000000178 0.000000654 0.000000298 32 1 0.000000295 -0.000000396 0.000000588 33 1 0.000000402 0.000000232 0.000000713 34 1 -0.000000036 -0.000000048 -0.000000030 35 1 0.000000049 0.000000438 -0.000000000 36 1 -0.000000197 -0.000000296 -0.000000275 37 1 -0.000000248 -0.000000707 -0.000000301 38 1 -0.000000351 -0.000001088 -0.000000381 39 1 -0.000000307 -0.000000698 -0.000000480 40 1 -0.000000225 -0.000000313 -0.000000362 41 1 0.000000069 0.000000339 0.000000048 42 1 0.000000311 0.000000991 0.000000358 43 1 0.000000351 0.000000948 0.000000425 44 1 0.000000179 0.000000202 0.000000339 45 1 0.000000136 -0.000000034 0.000000280 46 1 -0.000000140 0.000000352 -0.000000326 47 1 -0.000000147 0.000000486 -0.000000362 48 1 -0.000000030 0.000000617 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000067 Search for a local minimum. Step number 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= -2.68D-11 DEPred=-1.20D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.09345673D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.597077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927260 6.670275 2 9 0 -1.999769 10.814003 2.821660 3 9 0 2.357974 9.390855 -0.063543 4 8 0 1.085914 8.421943 4.459195 5 7 0 1.126933 11.192011 5.092777 6 7 0 2.131439 10.913691 5.954301 7 7 0 2.718895 12.602327 4.576975 8 7 0 -0.490006 7.382038 6.489540 9 7 0 3.765236 4.253758 11.995109 10 6 0 3.058287 11.782576 5.605639 11 6 0 1.499043 12.197961 4.282329 12 6 0 -0.103074 10.428063 5.111501 13 6 0 -0.055676 9.191847 4.174609 14 6 0 -1.349052 8.335758 4.370752 15 6 0 -1.361823 7.112870 3.442866 16 6 0 -1.474881 7.878247 5.800916 17 6 0 -2.192351 7.232029 8.032919 18 6 0 -0.872894 7.015627 7.765428 19 6 0 2.983642 4.723227 11.282526 20 6 0 0.122256 6.433584 8.683385 21 6 0 -0.113994 6.374886 10.060929 22 6 0 0.817812 5.813008 10.915501 23 6 0 2.013629 5.304234 10.400066 24 6 0 2.264836 5.365368 9.027007 25 6 0 1.324002 5.926416 8.180247 26 6 0 0.064279 9.651571 2.725020 27 6 0 1.173750 9.302375 1.959468 28 6 0 1.274965 9.743781 0.651897 29 6 0 0.308090 10.531841 0.054442 30 6 0 -0.803971 10.887754 0.806882 31 6 0 -0.902299 10.445336 2.112540 32 1 0 4.010801 11.832257 6.114207 33 1 0 0.857102 12.599615 3.511707 34 1 0 0.928660 7.988706 5.319971 35 1 0 -2.207867 8.968119 4.136648 36 1 0 -2.742479 7.007108 8.933755 37 1 0 -1.027124 6.786559 10.475316 38 1 0 0.628410 5.773443 11.981765 39 1 0 3.192789 4.971493 8.629107 40 1 0 1.513710 5.969018 7.115022 41 1 0 1.952157 8.688719 2.391531 42 1 0 0.426741 10.856159 -0.972137 43 1 0 -1.595476 11.502523 0.395478 44 1 0 -0.928321 11.083130 4.832872 45 1 0 -0.246518 10.104528 6.141784 46 1 0 -0.475981 6.499781 3.616252 47 1 0 -2.249473 6.504257 3.627349 48 1 0 -1.371541 7.421347 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475610 3.882927 5.598862 2.841898 0.000000 6 N 5.959761 5.185581 6.211666 3.088247 1.352301 7 N 7.659738 5.342755 5.654930 4.489556 2.188467 8 N 2.551626 5.245103 7.422213 2.772585 4.368218 9 N 9.343160 12.665870 13.182612 9.019009 10.136182 10 C 7.239559 5.854280 6.192769 4.061827 2.083728 11 C 6.630870 4.036159 5.244445 3.802666 1.344332 12 C 4.115617 2.998295 5.823542 2.421511 1.448062 13 C 4.044334 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994130 5.875224 2.438095 3.848376 15 C 3.699382 3.806738 5.596518 2.956014 5.055245 16 C 1.735502 4.215464 7.167332 2.941682 4.272227 17 C 1.718857 6.326519 9.535130 4.993438 5.945043 18 C 2.540488 6.335483 8.796193 4.092167 5.346452 19 C 8.188876 11.555007 12.284605 7.989976 9.143606 20 C 3.985441 7.619113 9.500140 4.767179 6.045203 21 C 4.700881 8.698789 10.849500 6.083555 7.030443 22 C 6.073391 9.922649 11.649571 6.968666 7.933054 23 C 6.759394 10.192996 11.238602 6.773088 7.976181 24 C 6.291686 9.294127 9.942400 5.621157 7.121991 25 C 4.977411 7.978121 9.001751 4.486710 6.107192 26 C 5.270905 2.370839 3.620097 2.358620 3.018022 27 C 6.426838 3.619339 2.345802 2.651700 3.659309 28 C 7.588974 4.071502 1.345110 4.034664 4.673403 29 C 7.831938 3.614321 2.348999 4.945557 5.146955 30 C 6.918253 2.344078 3.605030 4.794922 4.710611 31 C 5.604862 1.357647 4.059144 3.681562 3.681998 32 H 8.023438 6.928539 6.845208 4.787929 3.125689 33 H 6.819179 3.438937 5.033008 4.289876 2.133996 34 H 4.132138 4.774888 5.743796 0.976401 3.217466 35 H 2.844802 2.275915 6.218298 3.354301 4.120773 36 H 2.454509 7.238906 10.613588 6.056404 6.873054 37 H 4.424726 8.703149 11.371403 6.582790 7.281463 38 H 6.770793 10.780635 12.695137 7.988299 8.778813 39 H 7.115425 9.737763 9.787229 5.807985 7.447700 40 H 4.918463 7.365553 7.997097 3.640504 5.614154 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863663 4.503623 2.588884 5.988262 6.114429 43 H 7.352674 2.554187 4.505509 5.761391 5.438064 44 H 4.186781 2.294647 6.135015 3.358377 2.074481 45 H 3.531378 3.821056 6.767481 2.727191 2.041912 46 H 4.197089 4.643901 5.470878 2.616252 5.173633 47 H 3.436915 4.391514 6.571431 3.936279 5.960086 48 H 4.593320 3.476466 4.882467 3.360999 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430692 6.419219 0.000000 9 N 9.138674 11.217047 7.629188 0.000000 10 C 1.317411 1.358429 5.721573 9.899909 0.000000 11 C 2.201082 1.318472 5.658729 11.301901 2.086848 12 C 2.437046 3.602312 3.365558 10.023469 3.474634 13 C 3.303864 4.414920 2.970346 10.007213 4.296101 14 C 4.611635 5.898672 2.477257 10.047362 5.729758 15 C 5.740769 6.933442 3.180368 10.373144 6.783886 16 C 4.716247 6.434495 1.300155 8.886156 5.985944 17 C 6.047350 8.056301 2.302716 7.749961 7.359916 18 C 5.244149 7.367387 1.381575 6.857870 6.545431 19 C 8.212069 10.349624 6.489085 1.157180 9.059085 20 C 5.617480 7.852295 2.467264 5.384279 6.834070 21 C 6.519748 8.768126 3.729687 4.825832 7.691299 22 C 7.235750 9.480816 4.874564 3.504871 8.297596 23 C 7.158542 9.363117 5.087011 2.591484 8.126915 24 C 6.343753 8.507792 4.253804 3.506638 7.315454 25 C 5.520843 7.713435 2.875405 4.828103 6.628043 26 C 4.036626 4.379919 4.430533 11.347600 4.669393 27 C 4.412731 4.486480 5.193971 11.529025 4.795564 28 C 5.497065 5.065813 6.539956 12.845632 5.645926 29 C 6.186982 5.527405 7.208932 13.926439 6.320104 30 C 5.925641 5.437274 6.684401 13.786369 6.224613 31 C 4.917524 4.882530 5.358350 12.561317 5.447585 32 H 2.097935 2.150607 6.340551 9.595778 1.080922 33 H 3.229944 2.145012 6.156728 12.250661 3.146001 34 H 3.225614 5.004246 1.936118 8.158031 4.360087 35 H 5.091040 6.137943 3.317046 10.938856 6.149104 36 H 6.920521 8.950677 3.344906 7.700856 8.217684 37 H 6.888347 9.090998 4.065649 5.629526 8.084833 38 H 8.062975 10.287599 5.831206 3.485584 9.092247 39 H 6.602330 8.652975 4.894023 3.488955 7.453207 40 H 5.116508 7.203814 2.530362 5.641519 6.201726 41 H 4.204280 4.547569 4.946236 10.732420 4.596299 42 H 7.133361 6.252657 8.281701 14.929391 7.144958 43 H 6.718417 6.108050 7.438955 14.691265 6.991546 44 H 3.263195 3.959245 4.078572 10.952965 4.120610 45 H 2.518844 4.181065 2.755390 9.197124 3.745001 46 H 5.634511 6.954948 3.005721 9.655972 6.660077 47 H 6.637033 7.922937 3.472515 10.548027 7.742519 48 H 6.093240 6.951985 4.187392 11.338411 6.996022 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386071 1.551852 0.000000 14 C 4.799591 2.545370 1.563388 0.000000 15 C 5.894693 3.919095 2.561955 1.535120 0.000000 16 C 5.459877 2.976359 2.526769 1.506824 2.481731 17 C 7.235592 4.807743 4.826263 3.916738 4.666108 18 C 6.679420 4.390976 4.277587 3.673322 4.351213 19 C 10.347871 8.952906 8.929081 8.921616 9.276515 20 C 7.381930 5.363301 5.288548 4.937795 5.488804 21 C 8.360760 6.397281 6.525904 6.143981 6.774988 22 C 9.232046 7.472160 7.590728 7.341206 7.891814 23 C 9.231196 7.661787 7.625737 7.539920 7.941504 24 C 8.353605 6.824153 6.600945 6.600311 6.883971 25 C 7.386249 5.631925 5.348989 5.240458 5.573519 26 C 3.311775 2.515201 1.525465 2.537184 2.999012 27 C 3.726381 3.582286 2.535855 3.621212 3.663815 28 C 4.387852 4.717553 3.805882 4.764229 4.654445 29 C 4.697803 5.074807 4.347837 5.118538 5.095036 30 C 4.370268 4.385467 3.844169 4.417122 4.637819 31 C 3.680505 3.103680 2.557369 3.122408 3.617494 32 H 3.130247 4.461070 5.222072 6.632734 7.633726 33 H 1.080404 2.863026 3.589636 4.877043 5.918847 34 H 4.372626 2.656765 1.930886 2.491874 3.088192 35 H 4.918769 2.740790 2.164121 1.091901 2.153851 36 H 8.159119 5.768797 5.885699 4.952569 5.662796 37 H 8.603365 6.548659 6.813811 6.306295 7.047969 38 H 10.065473 8.330731 8.550154 8.270630 8.869492 39 H 8.601459 7.280826 6.943087 7.076736 7.226831 40 H 6.842813 5.148900 4.636338 4.618212 4.802273 41 H 4.011883 3.827209 2.732014 3.865214 3.817207 42 H 5.528081 6.121652 5.430623 6.168657 6.058335 43 H 5.016701 5.061877 4.689567 5.088411 5.348852 44 H 2.727277 1.089852 2.184439 2.817556 4.228831 45 H 3.299548 1.089373 2.176967 2.735083 4.180680 46 H 6.067424 4.219743 2.781302 2.168488 1.091173 47 H 6.848258 4.712324 3.512176 2.172051 1.091955 48 H 5.883354 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753808 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764738 10.297678 6.772069 27 C 4.878536 7.245949 6.567126 10.543421 7.385572 28 C 6.128154 8.532917 7.915709 11.880060 8.763045 29 C 6.575904 8.988718 8.556739 12.921627 9.554523 30 C 5.869211 8.216297 7.963635 12.731321 9.095979 31 C 4.530112 6.858605 6.612028 11.486153 7.766588 32 H 6.769420 7.957552 7.055276 8.849005 7.132120 33 H 5.741946 7.651895 7.229658 11.267000 8.081225 34 H 2.453675 4.203970 3.189474 7.101997 3.792262 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932289 37 H 4.821025 2.742536 2.723923 4.582049 2.157935 38 H 6.859805 5.067302 4.644829 2.671892 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782024 4.021520 2.685945 4.591381 2.147494 41 H 4.901567 7.150115 6.297532 9.789733 6.929762 42 H 7.639265 10.054103 9.632434 13.940135 10.624547 43 H 6.509123 8.770626 8.658552 13.618186 9.865807 44 H 3.392214 5.164209 5.014732 9.866603 6.127679 45 H 2.565423 3.951443 3.545402 8.112926 4.480130 46 H 2.769608 4.794691 4.199917 8.596330 5.102755 47 H 2.685560 4.465642 4.390918 9.442420 5.585123 48 H 3.436812 5.699334 5.407596 10.257419 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036418 9.076693 9.033584 7.932782 6.724819 27 C 8.709888 9.618363 9.377325 8.163369 7.079391 28 C 10.090022 11.000069 10.736946 9.502253 8.441015 29 C 10.843810 11.852839 11.716172 10.536993 9.395250 30 C 10.318887 11.426609 11.451801 10.367486 9.138362 31 C 8.964758 10.095017 10.179227 9.145855 7.886326 32 H 7.897686 8.335403 8.060544 7.304344 6.809285 33 H 9.087496 10.043692 10.099982 9.205138 8.157503 34 H 5.115489 6.004657 5.847300 4.733855 3.548312 35 H 6.797519 8.066120 8.394968 7.543241 6.170636 36 H 2.929021 4.246042 5.260268 5.270409 4.274569 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272996 9.067221 8.694547 7.427783 6.444697 42 H 11.920686 12.919065 12.754179 11.554664 10.434251 43 H 11.041213 12.201042 12.310005 11.272531 10.010942 44 H 7.082604 8.235383 8.546600 7.776877 6.547487 45 H 5.411792 6.506790 6.803239 6.090242 4.906984 46 H 6.456044 7.444769 7.324454 6.170514 4.939508 47 H 6.779968 7.937457 8.092205 7.129681 5.816572 48 H 7.837404 8.941972 8.944482 7.836974 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640657 5.631253 6.456265 7.219550 7.227849 33 H 3.152524 3.658074 4.063116 4.065684 3.606343 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308862 8.321405 9.603041 10.028554 9.212127 37 H 8.334659 9.148380 10.514007 11.153679 10.504676 38 H 10.052136 10.639417 12.022792 12.845466 12.372789 39 H 8.157754 8.204703 9.491505 10.619032 10.590724 40 H 5.910513 6.148706 7.488513 8.492624 8.328160 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734530 3.980734 4.912115 4.966490 4.032646 45 H 3.460641 4.489141 5.708232 6.127472 5.420828 46 H 3.319632 3.649806 4.730407 5.436797 5.220579 47 H 4.009144 4.725437 5.636444 5.960556 5.409211 48 H 2.672755 3.194917 3.929404 4.240291 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486558 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990318 4.953324 0.000000 35 H 2.825544 7.126419 4.792948 3.492464 0.000000 36 H 7.857267 8.765768 8.580893 5.244067 5.209952 37 H 9.128979 8.358171 9.264652 5.643389 6.806766 38 H 11.025936 9.087245 10.880754 7.026880 8.932876 39 H 9.444488 7.352818 9.477946 5.017991 8.082221 40 H 7.134378 6.450942 7.574948 2.764712 5.631648 41 H 3.363251 5.289438 4.212962 3.180145 4.519878 42 H 3.383837 8.000908 4.830084 6.932881 6.050252 43 H 2.132238 8.015168 4.114563 6.555059 4.560108 44 H 2.794220 5.157318 2.689412 3.641580 2.568120 45 H 4.096463 4.594624 3.789557 2.555997 3.026365 46 H 4.243855 7.403127 6.244679 2.663189 3.059891 47 H 4.431888 8.588543 6.842337 3.894752 2.516293 48 H 3.073297 7.889833 5.746801 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316786 0.000000 38 H 4.709054 2.456946 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743477 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822806 10.110574 7.366429 5.468123 42 H 11.089898 12.235994 13.916833 11.595870 9.511456 43 H 9.717332 11.143001 13.115261 11.548787 9.243321 44 H 6.059898 7.092775 9.040069 8.291384 6.109490 45 H 4.859931 5.513417 7.323194 6.660605 4.598700 46 H 5.802606 6.887145 8.469301 6.397207 4.059800 47 H 5.352930 6.961931 8.866372 7.548852 5.158672 48 H 6.692605 8.111353 9.929696 8.104585 5.718516 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471074 5.965387 4.506823 0.000000 45 H 4.571989 7.185131 6.065815 1.770810 0.000000 46 H 3.491023 6.391107 6.054262 4.763598 4.407399 47 H 4.894161 6.874333 5.987936 4.915772 4.826610 48 H 3.557137 5.135884 4.550709 4.420699 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791114201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000026 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000038 0.000000045 -0.000000166 2 9 0.000000225 0.000000585 0.000000337 3 9 0.000000191 0.000000690 0.000000160 4 8 0.000000010 -0.000000002 0.000000036 5 7 0.000000076 -0.000000229 0.000000510 6 7 0.000000084 -0.000000006 0.000000396 7 7 0.000000666 -0.000000133 0.000000662 8 7 -0.000000119 -0.000000066 -0.000000193 9 7 -0.000000449 -0.000001308 -0.000000576 10 6 0.000000239 -0.000000177 0.000000518 11 6 0.000000276 0.000000051 0.000000744 12 6 0.000000242 0.000000050 0.000000282 13 6 0.000000049 0.000000304 0.000000104 14 6 0.000000050 0.000000328 -0.000000051 15 6 -0.000000094 0.000000464 -0.000000237 16 6 -0.000000091 0.000000088 -0.000000187 17 6 -0.000000170 -0.000000242 -0.000000251 18 6 -0.000000203 -0.000000237 -0.000000226 19 6 -0.000000468 -0.000001081 -0.000000603 20 6 -0.000000229 -0.000000493 -0.000000297 21 6 -0.000000236 -0.000000663 -0.000000350 22 6 -0.000000235 -0.000000906 -0.000000404 23 6 -0.000000425 -0.000000872 -0.000000458 24 6 -0.000000340 -0.000000730 -0.000000443 25 6 -0.000000248 -0.000000549 -0.000000373 26 6 0.000000124 0.000000428 0.000000180 27 6 0.000000134 0.000000473 0.000000119 28 6 0.000000140 0.000000699 0.000000229 29 6 0.000000283 0.000000843 0.000000301 30 6 0.000000307 0.000000811 0.000000309 31 6 0.000000241 0.000000595 0.000000297 32 1 0.000000225 -0.000000384 0.000000575 33 1 0.000000316 0.000000307 0.000000540 34 1 -0.000000027 0.000000022 -0.000000096 35 1 0.000000071 0.000000434 0.000000020 36 1 -0.000000164 -0.000000293 -0.000000293 37 1 -0.000000227 -0.000000630 -0.000000293 38 1 -0.000000322 -0.000001009 -0.000000437 39 1 -0.000000365 -0.000000750 -0.000000487 40 1 -0.000000253 -0.000000376 -0.000000378 41 1 0.000000064 0.000000353 0.000000053 42 1 0.000000305 0.000000990 0.000000373 43 1 0.000000324 0.000000942 0.000000425 44 1 0.000000252 0.000000220 0.000000347 45 1 0.000000095 -0.000000049 0.000000191 46 1 -0.000000127 0.000000353 -0.000000338 47 1 -0.000000131 0.000000491 -0.000000361 48 1 -0.000000028 0.000000618 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000054 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= 2.91D-11 DEPred=-3.60D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.46146514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541467D-03 Quartic linear search produced a step of -0.75747. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 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1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 -0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 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D63 2.38359 -0.00000 -0.00000 0.00001 0.00000 2.38360 D64 -0.78870 -0.00000 -0.00000 0.00001 0.00001 -0.78870 D65 -1.74733 -0.00000 -0.00000 0.00001 0.00001 -1.74733 D66 1.36355 -0.00000 -0.00000 0.00001 0.00001 1.36356 D67 0.32285 -0.00000 -0.00000 0.00001 0.00001 0.32285 D68 -2.84945 -0.00000 -0.00000 0.00001 0.00001 -2.84945 D69 -0.01237 0.00000 -0.00000 -0.00000 -0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D71 3.10626 -0.00000 -0.00000 -0.00000 -0.00000 3.10626 D72 -0.02156 -0.00000 -0.00000 0.00000 -0.00000 -0.02156 D73 2.84613 -0.00000 -0.00003 -0.00000 -0.00003 2.84610 D74 -0.29781 -0.00000 -0.00003 -0.00001 -0.00004 -0.29785 D75 -0.30991 -0.00000 -0.00003 -0.00001 -0.00004 -0.30995 D76 2.82933 -0.00000 -0.00003 -0.00001 -0.00004 2.82929 D77 3.12836 0.00000 -0.00000 -0.00000 -0.00000 3.12836 D78 -0.03135 -0.00000 -0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01091 0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 -0.00000 -0.00000 -0.00000 -0.00000 3.11256 D81 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 -0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 0.00000 -0.00000 3.13903 D87 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 0.00000 0.00000 -0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 -0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 0.00000 0.00000 -0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 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 0.000026 0.000004 NO Predicted change in Energy=-2.132629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927243 6.670268 2 9 0 -1.999778 10.813999 2.821653 3 9 0 2.357971 9.390862 -0.063546 4 8 0 1.085912 8.421953 4.459195 5 7 0 1.126927 11.192006 5.092792 6 7 0 2.131408 10.913691 5.954348 7 7 0 2.718918 12.602295 4.577006 8 7 0 -0.490004 7.382040 6.489535 9 7 0 3.765246 4.253774 11.995106 10 6 0 3.058274 11.782560 5.605695 11 6 0 1.499070 12.197936 4.282334 12 6 0 -0.103086 10.428069 5.111497 13 6 0 -0.055681 9.191851 4.174606 14 6 0 -1.349054 8.335758 4.370748 15 6 0 -1.361822 7.112872 3.442858 16 6 0 -1.474882 7.878243 5.800910 17 6 0 -2.192351 7.232015 8.032911 18 6 0 -0.872892 7.015625 7.765422 19 6 0 2.983651 4.723240 11.282522 20 6 0 0.122261 6.433586 8.683380 21 6 0 -0.113973 6.374923 10.060928 22 6 0 0.817835 5.813048 10.915500 23 6 0 2.013637 5.304244 10.400062 24 6 0 2.264829 5.365346 9.026998 25 6 0 1.323994 5.926390 8.180238 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173746 9.302380 1.959465 28 6 0 1.274961 9.743786 0.651894 29 6 0 0.308084 10.531843 0.054438 30 6 0 -0.803978 10.887754 0.806876 31 6 0 -0.902306 10.445337 2.112535 32 1 0 4.010775 11.832240 6.114287 33 1 0 0.857153 12.599583 3.511688 34 1 0 0.928659 7.988717 5.319971 35 1 0 -2.207871 8.968117 4.136646 36 1 0 -2.742478 7.007087 8.933746 37 1 0 -1.027092 6.786620 10.475316 38 1 0 0.628445 5.773509 11.981767 39 1 0 3.192771 4.971447 8.629096 40 1 0 1.513690 5.968967 7.115009 41 1 0 1.952154 8.688726 2.391530 42 1 0 0.426735 10.856160 -0.972142 43 1 0 -1.595484 11.502521 0.395472 44 1 0 -0.928324 11.083142 4.832855 45 1 0 -0.246549 10.104535 6.141777 46 1 0 -0.475975 6.499788 3.616238 47 1 0 -2.249467 6.504253 3.627344 48 1 0 -1.371547 7.421352 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651223 4.233782 4.797093 0.000000 5 N 5.475609 3.882943 5.598876 2.841887 0.000000 6 N 5.959739 5.185596 6.211713 3.088252 1.352301 7 N 7.659738 5.342786 5.654937 4.489527 2.188467 8 N 2.551626 5.245104 7.422209 2.772582 4.368203 9 N 9.343158 12.665871 13.182608 9.019008 10.136159 10 C 7.239543 5.854305 6.192813 4.061816 2.083728 11 C 6.630881 4.036187 5.244430 3.802634 1.344331 12 C 4.115623 2.998294 5.823544 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994130 5.875222 2.438096 3.848374 15 C 3.699379 3.806734 5.596514 2.956017 5.055244 16 C 1.735502 4.215466 7.167330 2.941681 4.272221 17 C 1.718857 6.326524 9.535128 4.993436 5.945034 18 C 2.540488 6.335485 8.796190 4.092164 5.346437 19 C 8.188875 11.555008 12.284601 7.989974 9.143583 20 C 3.985441 7.619115 9.500136 4.767176 6.045183 21 C 4.700882 8.698779 10.849486 6.083541 7.030398 22 C 6.073392 9.922641 11.649558 6.968653 7.933010 23 C 6.759393 10.192997 11.238598 6.773086 7.976159 24 C 6.291684 9.294138 9.942406 5.621168 7.121992 25 C 4.977409 7.978134 9.001758 4.486723 6.107198 26 C 5.270907 2.370839 3.620097 2.358620 3.018033 27 C 6.426838 3.619339 2.345802 2.651701 3.659320 28 C 7.588975 4.071502 1.345110 4.034665 4.673418 29 C 7.831941 3.614321 2.348999 4.945557 5.146974 30 C 6.918257 2.344078 3.605030 4.794923 4.710630 31 C 5.604866 1.357647 4.059144 3.681562 3.682015 32 H 8.023412 6.928564 6.845269 4.787923 3.125689 33 H 6.819205 3.438970 5.032956 4.289836 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217450 35 H 2.844802 2.275915 6.218299 3.354302 4.120774 36 H 2.454510 7.238913 10.613586 6.056403 6.873046 37 H 4.424728 8.703129 11.371382 6.582767 7.281400 38 H 6.770794 10.780621 12.695120 7.988281 8.778757 39 H 7.115423 9.737781 9.787243 5.808005 7.447719 40 H 4.918459 7.365575 7.997114 3.640534 5.614186 41 H 6.570812 4.507722 2.585552 2.257605 3.774153 42 H 8.863665 4.503623 2.588884 5.988263 6.114449 43 H 7.352679 2.554187 4.505509 5.761391 5.438084 44 H 4.186807 2.294643 6.135005 3.358376 2.074481 45 H 3.531372 3.821044 6.767488 2.727199 2.041911 46 H 4.197090 4.643895 5.470865 2.616254 5.173627 47 H 3.436909 4.391514 6.571428 3.936281 5.960084 48 H 4.593316 3.476459 4.882467 3.361007 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430664 6.419191 0.000000 9 N 9.138637 11.216988 7.629188 0.000000 10 C 1.317411 1.358429 5.721540 9.899849 0.000000 11 C 2.201082 1.318472 5.658710 11.301863 2.086848 12 C 2.437046 3.602312 3.365559 10.023472 3.474633 13 C 3.303872 4.414913 2.970345 10.007213 4.296103 14 C 4.611631 5.898668 2.477257 10.047363 5.729754 15 C 5.740772 6.933434 3.180371 10.373149 6.783885 16 C 4.716229 6.434483 1.300155 8.886156 5.985925 17 C 6.047318 8.056287 2.302716 7.749959 7.359884 18 C 5.244114 7.367359 1.381575 6.857869 6.545392 19 C 8.212031 10.349567 6.489085 1.157180 9.059025 20 C 5.617440 7.852255 2.467264 5.384278 6.834021 21 C 6.519674 8.768058 3.729683 4.825832 7.691215 22 C 7.235680 9.480744 4.874561 3.504871 8.297510 23 C 7.158502 9.363063 5.087011 2.591484 8.126857 24 C 6.343747 8.507765 4.253808 3.506638 7.315430 25 C 5.520841 7.713417 2.875410 4.828102 6.628026 26 C 4.036652 4.379927 4.430531 11.347599 4.669416 27 C 4.412769 4.486482 5.193968 11.529024 4.795594 28 C 5.497108 5.065827 6.539954 12.845630 5.645967 29 C 6.187023 5.527433 7.208930 13.926438 6.320149 30 C 5.925675 5.437309 6.684401 13.786369 6.224654 31 C 4.917550 4.882556 5.358349 12.561318 5.447616 32 H 2.097935 2.150607 6.340513 9.595701 1.080922 33 H 3.229944 2.145012 6.156717 12.250629 3.146001 34 H 3.225603 5.004212 1.936115 8.158030 4.360062 35 H 5.091036 6.137950 3.317046 10.938855 6.149104 36 H 6.920486 8.950664 3.344906 7.700852 8.217651 37 H 6.888250 9.090915 4.065642 5.629527 8.084729 38 H 8.062888 10.287511 5.831202 3.485584 9.092143 39 H 6.602351 8.652966 4.894028 3.488955 7.453207 40 H 5.116543 7.203824 2.530372 5.641519 6.201744 41 H 4.204316 4.547555 4.946232 10.732417 4.596320 42 H 7.133405 6.252690 8.281699 14.929389 7.145008 43 H 6.718448 6.108093 7.438955 14.691265 6.991588 44 H 3.263191 3.959250 4.078586 10.952977 4.120610 45 H 2.518838 4.181066 2.755392 9.197139 3.744998 46 H 5.634513 6.954927 3.005727 9.655980 6.660070 47 H 6.637029 7.922931 3.472515 10.548027 7.742513 48 H 6.093254 6.951987 4.187396 11.338418 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235591 4.807749 4.826264 3.916738 4.666108 18 C 6.679405 4.390979 4.277587 3.673322 4.351215 19 C 10.347835 8.952909 8.929081 8.921617 9.276520 20 C 7.381906 5.363303 5.288547 4.937795 5.488807 21 C 8.360714 6.397264 6.525892 6.143977 6.774994 22 C 9.231997 7.472146 7.590717 7.341203 7.891820 23 C 9.231162 7.661790 7.625737 7.539920 7.941508 24 C 8.353593 6.824173 6.600956 6.600316 6.883972 25 C 7.386243 5.631949 5.349002 5.240463 5.573519 26 C 3.311772 2.515202 1.525466 2.537183 2.999009 27 C 3.726365 3.582287 2.535855 3.621211 3.663811 28 C 4.387844 4.717554 3.805883 4.764228 4.654440 29 C 4.697810 5.074808 4.347838 5.118538 5.095031 30 C 4.370288 4.385466 3.844169 4.417122 4.637814 31 C 3.680522 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632728 7.633726 33 H 1.080404 2.863027 3.589619 4.877042 5.918834 34 H 4.372595 2.656765 1.930886 2.491875 3.088197 35 H 4.918777 2.740787 2.164121 1.091901 2.153851 36 H 8.159122 5.768803 5.885701 4.952570 5.662795 37 H 8.603305 6.548625 6.813789 6.306286 7.047975 38 H 10.065412 8.330707 8.550138 8.270625 8.869500 39 H 8.601459 7.280859 6.943107 7.076743 7.226831 40 H 6.842829 5.148944 4.636365 4.618222 4.802269 41 H 4.011855 3.827211 2.732014 3.865213 3.817204 42 H 5.528090 6.121652 5.430623 6.168656 6.058330 43 H 5.016729 5.061876 4.689567 5.088411 5.348848 44 H 2.727284 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735075 4.180675 46 H 6.067403 4.219743 2.781299 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883350 4.245272 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159884 3.753803 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297677 6.772068 27 C 4.878535 7.245948 6.567124 10.543419 7.385569 28 C 6.128153 8.532916 7.915706 11.880057 8.763042 29 C 6.575904 8.988719 8.556738 12.921625 9.554521 30 C 5.869212 8.216300 7.963635 12.731320 9.095979 31 C 4.530114 6.858608 6.612028 11.486153 7.766588 32 H 6.769397 7.957509 7.055227 8.848928 7.132057 33 H 5.741949 7.651909 7.229654 11.266971 8.081211 34 H 2.453674 4.203967 3.189470 7.101996 3.792259 35 H 2.120112 4.265580 4.331560 9.799716 5.703170 36 H 3.490038 1.079229 2.204633 6.597064 2.932288 37 H 4.821019 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644829 2.671891 3.401659 39 H 6.183452 5.870702 4.631869 2.673202 3.401298 40 H 3.782030 4.021513 2.685945 4.591381 2.147494 41 H 4.901565 7.150113 6.297529 9.789730 6.929758 42 H 7.639265 10.054104 9.632432 13.940133 10.624545 43 H 6.509124 8.770630 8.658553 13.618186 9.865808 44 H 3.392232 5.164233 5.014750 9.866615 6.127694 45 H 2.565418 3.951443 3.545404 8.112939 4.480137 46 H 2.769611 4.794695 4.199923 8.596339 5.102763 47 H 2.685558 4.465638 4.390917 9.442420 5.585122 48 H 3.436812 5.699333 5.407598 10.257425 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033583 7.932791 6.724830 27 C 8.709875 9.618351 9.377323 8.163377 7.079400 28 C 10.090009 11.000058 10.736943 9.502260 8.441023 29 C 10.843798 11.852829 11.716170 10.537001 9.395259 30 C 10.318877 11.426600 11.451801 10.367496 9.138373 31 C 8.964747 10.095008 10.179227 9.145865 7.886337 32 H 7.897584 8.335298 8.060469 7.304310 6.809259 33 H 9.087465 10.043656 10.099956 9.205128 8.157500 34 H 5.115475 6.004645 5.847298 4.733865 3.548325 35 H 6.797513 8.066115 8.394967 7.543245 6.170641 36 H 2.929029 4.246046 5.260264 5.270401 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067209 8.694543 7.427790 6.444705 42 H 11.920674 12.919054 12.754177 11.554671 10.434259 43 H 11.041203 12.201033 12.310004 11.272541 10.010952 44 H 7.082601 8.235383 8.546612 7.776905 6.547518 45 H 5.411776 6.506781 6.803251 6.090274 4.907018 46 H 6.456056 7.444782 7.324463 6.170517 4.939511 47 H 6.779975 7.937464 8.092205 7.129674 5.816562 48 H 7.837410 8.941979 8.944488 7.836979 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631293 6.456319 7.219607 7.227898 33 H 3.152501 3.658029 4.063074 4.065662 3.606345 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760879 4.035739 4.987512 5.043778 4.091856 36 H 7.308863 8.321405 9.603041 10.028556 9.212131 37 H 8.334638 9.148358 10.513986 11.153658 10.504656 38 H 10.052120 10.639400 12.022775 12.845449 12.372773 39 H 8.157772 8.204719 9.491521 10.619048 10.590741 40 H 5.910537 6.148727 7.488532 8.492644 8.328180 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966478 4.032635 45 H 3.460641 4.489146 5.708236 6.127472 5.420823 46 H 3.319624 3.649795 4.730395 5.436786 5.220569 47 H 4.009143 4.725434 5.636441 5.960554 5.409210 48 H 2.672754 3.194918 3.929403 4.240287 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990296 4.953291 0.000000 35 H 2.825545 7.126417 4.792963 3.492464 0.000000 36 H 7.857271 8.765721 8.580913 5.244064 5.209953 37 H 9.128959 8.358048 9.264612 5.643366 6.806755 38 H 11.025920 9.087117 10.880709 7.026863 8.932868 39 H 9.444506 7.352814 9.477944 5.018010 8.082228 40 H 7.134401 6.450957 7.574961 2.764745 5.631658 41 H 3.363251 5.289472 4.212907 3.180145 4.519879 42 H 3.383837 8.000971 4.830064 6.932881 6.050254 43 H 2.132238 8.015217 4.114582 6.555060 4.560110 44 H 2.794211 5.157316 2.689425 3.641584 2.568128 45 H 4.096457 4.594620 3.789564 2.556006 3.026348 46 H 4.243847 7.403122 6.244651 2.663195 3.059891 47 H 4.431888 8.588537 6.842333 3.894754 2.516296 48 H 3.073292 7.889848 5.746787 3.763170 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822784 10.110556 7.366446 5.468144 42 H 11.089900 12.235974 13.916817 11.595886 9.511474 43 H 9.717337 11.142982 13.115246 11.548804 9.243342 44 H 6.059924 7.092758 9.040059 8.291422 6.109537 45 H 4.859931 5.513380 7.323174 6.660651 4.598754 46 H 5.802609 6.887158 8.469315 6.397208 4.059795 47 H 5.352925 6.961944 8.866384 7.548840 5.158653 48 H 6.692604 8.111357 9.929703 8.104590 5.718517 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965374 4.506812 0.000000 45 H 4.571998 7.185130 6.065807 1.770809 0.000000 46 H 3.491013 6.391095 6.054252 4.763602 4.407401 47 H 4.894158 6.874331 5.987935 4.915781 4.826602 48 H 3.557140 5.135880 4.550702 4.420699 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793098616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000015 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000027 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000009 0.000000037 -0.000000180 2 9 0.000000242 0.000000603 0.000000293 3 9 0.000000182 0.000000711 0.000000173 4 8 -0.000000057 0.000000058 -0.000000022 5 7 0.000000349 -0.000000236 0.000000258 6 7 0.000000078 -0.000000099 0.000000443 7 7 0.000000504 -0.000000174 0.000000542 8 7 -0.000000125 -0.000000136 -0.000000210 9 7 -0.000000493 -0.000001248 -0.000000644 10 6 0.000000202 -0.000000275 0.000000542 11 6 0.000000209 0.000000318 0.000000921 12 6 0.000000161 0.000000020 0.000000318 13 6 0.000000109 0.000000321 0.000000081 14 6 -0.000000022 0.000000250 -0.000000047 15 6 -0.000000038 0.000000485 -0.000000216 16 6 -0.000000097 0.000000161 -0.000000191 17 6 -0.000000191 -0.000000143 -0.000000221 18 6 -0.000000180 -0.000000276 -0.000000249 19 6 -0.000000371 -0.000001174 -0.000000468 20 6 -0.000000201 -0.000000507 -0.000000268 21 6 -0.000000288 -0.000000754 -0.000000377 22 6 -0.000000279 -0.000000906 -0.000000454 23 6 -0.000000405 -0.000000863 -0.000000509 24 6 -0.000000319 -0.000000712 -0.000000406 25 6 -0.000000270 -0.000000435 -0.000000360 26 6 0.000000193 0.000000426 0.000000237 27 6 0.000000160 0.000000480 0.000000127 28 6 0.000000172 0.000000655 0.000000255 29 6 0.000000285 0.000000864 0.000000285 30 6 0.000000289 0.000000807 0.000000328 31 6 0.000000192 0.000000614 0.000000324 32 1 0.000000253 -0.000000392 0.000000564 33 1 0.000000341 0.000000250 0.000000580 34 1 -0.000000027 -0.000000039 -0.000000043 35 1 0.000000035 0.000000417 -0.000000002 36 1 -0.000000160 -0.000000290 -0.000000300 37 1 -0.000000257 -0.000000670 -0.000000303 38 1 -0.000000341 -0.000001051 -0.000000425 39 1 -0.000000345 -0.000000703 -0.000000487 40 1 -0.000000238 -0.000000331 -0.000000408 41 1 0.000000075 0.000000354 0.000000047 42 1 0.000000304 0.000000999 0.000000374 43 1 0.000000338 0.000000946 0.000000414 44 1 0.000000182 0.000000167 0.000000318 45 1 0.000000178 0.000000033 0.000000264 46 1 -0.000000154 0.000000346 -0.000000324 47 1 -0.000000159 0.000000475 -0.000000377 48 1 -0.000000023 0.000000615 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 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 0.000000254 RMS 0.000000048 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.18D-11 DEPred=-2.13D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.26281108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 -0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00001 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D85 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 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3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.020502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927247 6.670271 2 9 0 -1.999776 10.813998 2.821655 3 9 0 2.357979 9.390867 -0.063538 4 8 0 1.085909 8.421945 4.459195 5 7 0 1.126931 11.192004 5.092784 6 7 0 2.131423 10.913686 5.954326 7 7 0 2.718914 12.602299 4.576986 8 7 0 -0.490008 7.382039 6.489537 9 7 0 3.765248 4.253778 11.995106 10 6 0 3.058284 11.782557 5.605665 11 6 0 1.499061 12.197942 4.282330 12 6 0 -0.103081 10.428065 5.111499 13 6 0 -0.055682 9.191848 4.174608 14 6 0 -1.349057 8.335758 4.370751 15 6 0 -1.361829 7.112872 3.442861 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192354 7.232018 8.032915 18 6 0 -0.872896 7.015624 7.765425 19 6 0 2.983651 4.723243 11.282523 20 6 0 0.122257 6.433585 8.683382 21 6 0 -0.113986 6.374900 10.060928 22 6 0 0.817823 5.813026 10.915499 23 6 0 2.013636 5.304245 10.400063 24 6 0 2.264836 5.365367 9.027002 25 6 0 1.324000 5.926410 8.180242 26 6 0 0.064275 9.651572 2.725019 27 6 0 1.173750 9.302380 1.959469 28 6 0 1.274967 9.743788 0.651899 29 6 0 0.308091 10.531847 0.054443 30 6 0 -0.803973 10.887755 0.806880 31 6 0 -0.902303 10.445335 2.112537 32 1 0 4.010791 11.832235 6.114244 33 1 0 0.857134 12.599593 3.511694 34 1 0 0.928655 7.988709 5.319972 35 1 0 -2.207873 8.968119 4.136649 36 1 0 -2.742481 7.007092 8.933750 37 1 0 -1.027113 6.786580 10.475316 38 1 0 0.628427 5.773472 11.981765 39 1 0 3.192786 4.971486 8.629101 40 1 0 1.513703 5.969003 7.115016 41 1 0 1.952157 8.688726 2.391535 42 1 0 0.426744 10.856166 -0.972135 43 1 0 -1.595478 11.502523 0.395475 44 1 0 -0.928322 11.083137 4.832862 45 1 0 -0.246536 10.104532 6.141781 46 1 0 -0.475986 6.499783 3.616245 47 1 0 -2.249478 6.504258 3.627345 48 1 0 -1.371549 7.421351 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714314 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475613 3.882939 5.598860 2.841891 0.000000 6 N 5.959752 5.185592 6.211682 3.088250 1.352301 7 N 7.659743 5.342775 5.654912 4.489536 2.188467 8 N 2.551626 5.245103 7.422212 2.772582 4.368209 9 N 9.343159 12.665867 13.182601 9.019003 10.136160 10 C 7.239554 5.854296 6.192776 4.061818 2.083728 11 C 6.630880 4.036178 5.244423 3.802647 1.344332 12 C 4.115624 2.998297 5.823539 2.421511 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875227 2.438096 3.848375 15 C 3.699378 3.806732 5.596523 2.956016 5.055244 16 C 1.735502 4.215465 7.167333 2.941680 4.272224 17 C 1.718857 6.326523 9.535130 4.993436 5.945041 18 C 2.540488 6.335485 8.796192 4.092164 5.346444 19 C 8.188876 11.555005 12.284595 7.989970 9.143585 20 C 3.985441 7.619114 9.500136 4.767175 6.045190 21 C 4.700882 8.698786 10.849492 6.083547 7.030421 22 C 6.073392 9.922646 11.649562 6.968658 7.933030 23 C 6.759394 10.192994 11.238594 6.773082 7.976163 24 C 6.291685 9.294129 9.942396 5.621156 7.121980 25 C 4.977410 7.978124 9.001749 4.486711 6.107186 26 C 5.270908 2.370839 3.620097 2.358620 3.018026 27 C 6.426840 3.619339 2.345802 2.651700 3.659308 28 C 7.588977 4.071502 1.345110 4.034664 4.673404 29 C 7.831943 3.614321 2.348999 4.945556 5.146959 30 C 6.918259 2.344078 3.605030 4.794922 4.710619 31 C 5.604867 1.357647 4.059144 3.681562 3.682007 32 H 8.023427 6.928555 6.845222 4.787923 3.125689 33 H 6.819197 3.438959 5.032966 4.289852 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217457 35 H 2.844803 2.275914 6.218303 3.354302 4.120774 36 H 2.454510 7.238912 10.613589 6.056403 6.873053 37 H 4.424728 8.703143 11.371394 6.582780 7.281436 38 H 6.770794 10.780630 12.695126 7.988289 8.778784 39 H 7.115424 9.737766 9.787227 5.807987 7.447694 40 H 4.918461 7.365559 7.997099 3.640510 5.614156 41 H 6.570815 4.507722 2.585551 2.257605 3.774143 42 H 8.863668 4.503623 2.588884 5.988262 6.114434 43 H 7.352680 2.554187 4.505509 5.761390 5.438074 44 H 4.186800 2.294648 6.135005 3.358376 2.074481 45 H 3.531380 3.821051 6.767481 2.727197 2.041911 46 H 4.197086 4.643895 5.470880 2.616254 5.173630 47 H 3.436909 4.391509 6.571438 3.936281 5.960085 48 H 4.593317 3.476458 4.882475 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430675 6.419202 0.000000 9 N 9.138642 11.217001 7.629188 0.000000 10 C 1.317411 1.358429 5.721553 9.899862 0.000000 11 C 2.201082 1.318472 5.658717 11.301869 2.086848 12 C 2.437046 3.602312 3.365558 10.023464 3.474633 13 C 3.303869 4.414914 2.970344 10.007208 4.296100 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740771 6.933434 3.180371 10.373149 6.783884 16 C 4.716238 6.434489 1.300155 8.886156 5.985934 17 C 6.047335 8.056296 2.302716 7.749961 7.359901 18 C 5.244130 7.367372 1.381575 6.857869 6.545409 19 C 8.212038 10.349581 6.489084 1.157180 9.059040 20 C 5.617455 7.852270 2.467263 5.384279 6.834040 21 C 6.519710 8.768092 3.729685 4.825832 7.691256 22 C 7.235711 9.480776 4.874563 3.504871 8.297548 23 C 7.158512 9.363079 5.087010 2.591484 8.126874 24 C 6.343736 8.507762 4.253805 3.506638 7.315425 25 C 5.520830 7.713412 2.875407 4.828103 6.628020 26 C 4.036639 4.379917 4.430531 11.347594 4.669401 27 C 4.412746 4.486467 5.193969 11.529017 4.795570 28 C 5.497081 5.065804 6.539955 12.845623 5.645936 29 C 6.186999 5.527408 7.208931 13.926432 6.320119 30 C 5.925657 5.437287 6.684401 13.786364 6.224631 31 C 4.917538 4.882541 5.358349 12.561313 5.447600 32 H 2.097935 2.150607 6.340527 9.595719 1.080922 33 H 3.229944 2.145013 6.156721 12.250633 3.146001 34 H 3.225608 5.004224 1.936115 8.158026 4.360071 35 H 5.091038 6.137946 3.317046 10.938854 6.149103 36 H 6.920505 8.950674 3.344906 7.700856 8.217669 37 H 6.888302 9.090963 4.065646 5.629527 8.084785 38 H 8.062929 10.287554 5.831205 3.485584 9.092193 39 H 6.602322 8.652947 4.894024 3.488955 7.453184 40 H 5.116510 7.203800 2.530366 5.641518 6.201716 41 H 4.204292 4.547545 4.946234 10.732410 4.596297 42 H 7.133379 6.252661 8.281700 14.929383 7.144974 43 H 6.718433 6.108070 7.438955 14.691260 6.991566 44 H 3.263193 3.959249 4.078580 10.952966 4.120611 45 H 2.518840 4.181066 2.755391 9.197126 3.744999 46 H 5.634514 6.954934 3.005725 9.655978 6.660072 47 H 6.637032 7.922931 3.472518 10.548033 7.742514 48 H 6.093247 6.951981 4.187395 11.338416 6.996025 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545371 1.563388 0.000000 15 C 5.894687 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976361 2.526769 1.506824 2.481730 17 C 7.235595 4.807749 4.826264 3.916738 4.666107 18 C 6.679412 4.390978 4.277587 3.673322 4.351214 19 C 10.347842 8.952902 8.929077 8.921616 9.276520 20 C 7.381914 5.363301 5.288546 4.937795 5.488807 21 C 8.360737 6.397274 6.525898 6.143980 6.774992 22 C 9.232018 7.472153 7.590722 7.341204 7.891818 23 C 9.231170 7.661784 7.625734 7.539920 7.941508 24 C 8.353586 6.824156 6.600945 6.600313 6.883974 25 C 7.386236 5.631931 5.348991 5.240460 5.573522 26 C 3.311771 2.515201 1.525465 2.537184 2.999012 27 C 3.726363 3.582283 2.535855 3.621214 3.663817 28 C 4.387837 4.717550 3.805882 4.764232 4.654448 29 C 4.697798 5.074805 4.347837 5.118540 5.095037 30 C 4.370275 4.385466 3.844169 4.417123 4.637817 31 C 3.680513 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222072 6.632729 7.633723 33 H 1.080404 2.863026 3.589626 4.877042 5.918838 34 H 4.372608 2.656765 1.930885 2.491875 3.088196 35 H 4.918774 2.740789 2.164121 1.091901 2.153851 36 H 8.159124 5.768803 5.885701 4.952570 5.662795 37 H 8.603340 6.548647 6.813803 6.306292 7.047973 38 H 10.065442 8.330720 8.550146 8.270628 8.869497 39 H 8.601441 7.280833 6.943090 7.076738 7.226835 40 H 6.842806 5.148913 4.636344 4.618216 4.802274 41 H 4.011857 3.827207 2.732014 3.865216 3.817212 42 H 5.528076 6.121649 5.430623 6.168659 6.058337 43 H 5.016714 5.061876 4.689567 5.088412 5.348850 44 H 2.727281 1.089852 2.184439 2.817562 4.228834 45 H 3.299550 1.089373 2.176967 2.735080 4.180679 46 H 6.067412 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297673 6.772067 27 C 4.878537 7.245950 6.567125 10.543414 7.385569 28 C 6.128155 8.532918 7.915708 11.880052 8.763042 29 C 6.575905 8.988721 8.556739 12.921621 9.554521 30 C 5.869212 8.216301 7.963636 12.731316 9.095978 31 C 4.530114 6.858608 6.612029 11.486149 7.766587 32 H 6.769407 7.957531 7.055249 8.848949 7.132082 33 H 5.741948 7.651906 7.229656 11.266976 8.081216 34 H 2.453673 4.203967 3.189470 7.101992 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782026 4.021517 2.685945 4.591381 2.147494 41 H 4.901567 7.150115 6.297530 9.789725 6.929758 42 H 7.639267 10.054106 9.632434 13.940128 10.624545 43 H 6.509125 8.770630 8.658553 13.618182 9.865807 44 H 3.392225 5.164226 5.014743 9.866605 6.127687 45 H 2.565422 3.951447 3.545405 8.112928 4.480133 46 H 2.769608 4.794691 4.199920 8.596337 5.102760 47 H 2.685560 4.465640 4.390920 9.442426 5.585126 48 H 3.436812 5.699333 5.407598 10.257423 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036412 9.076686 9.033580 7.932781 6.724820 27 C 8.709881 9.618355 9.377319 8.163367 7.079390 28 C 10.090015 11.000061 10.736939 9.502250 8.441014 29 C 10.843804 11.852832 11.716167 10.536991 9.395250 30 C 10.318883 11.426604 11.451798 10.367486 9.138363 31 C 8.964753 10.095012 10.179224 9.145855 7.886327 32 H 7.897633 8.335344 8.060492 7.304307 6.809256 33 H 9.087482 10.043672 10.099962 9.205122 8.157492 34 H 5.115481 6.004649 5.847295 4.733854 3.548313 35 H 6.797517 8.066118 8.394967 7.543242 6.170637 36 H 2.929025 4.246045 5.260268 5.270407 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067212 8.694540 7.427779 6.444696 42 H 11.920680 12.919058 12.754174 11.554661 10.434250 43 H 11.041210 12.201037 12.310002 11.272531 10.010943 44 H 7.082606 8.235384 8.546603 7.776886 6.547498 45 H 5.411787 6.506786 6.803242 6.090252 4.906996 46 H 6.456050 7.444776 7.324460 6.170518 4.939512 47 H 6.779974 7.937463 8.092211 7.129684 5.816573 48 H 7.837408 8.941976 8.944486 7.836978 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640668 5.631264 6.456281 7.219570 7.227871 33 H 3.152508 3.658040 4.063081 4.065662 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308864 8.321406 9.603043 10.028558 9.212132 37 H 8.334651 9.148371 10.513998 11.153671 10.504670 38 H 10.052128 10.639407 12.022782 12.845457 12.372781 39 H 8.157756 8.204702 9.491504 10.619032 10.590725 40 H 5.910518 6.148709 7.488516 8.492628 8.328164 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980727 4.912106 4.966481 4.032638 45 H 3.460641 4.489141 5.708231 6.127470 5.420825 46 H 3.319629 3.649806 4.730407 5.436795 5.220575 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672754 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486574 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990303 4.953305 0.000000 35 H 2.825546 7.126418 4.792957 3.492464 0.000000 36 H 7.857271 8.765746 8.580908 5.244064 5.209953 37 H 9.128972 8.358113 9.264639 5.643378 6.806762 38 H 11.025929 9.087178 10.880732 7.026870 8.932873 39 H 9.444490 7.352790 9.477929 5.017994 8.082223 40 H 7.134383 6.450929 7.574940 2.764720 5.631651 41 H 3.363252 5.289442 4.212922 3.180145 4.519882 42 H 3.383837 8.000930 4.830062 6.932881 6.050256 43 H 2.132238 8.015191 4.114570 6.555060 4.560111 44 H 2.794215 5.157318 2.689419 3.641582 2.568125 45 H 4.096460 4.594622 3.789561 2.556003 3.026356 46 H 4.243850 7.403122 6.244663 2.663194 3.059891 47 H 4.431887 8.588538 6.842333 3.894755 2.516294 48 H 3.073292 7.889837 5.746790 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282031 4.950821 4.296449 0.000000 40 H 4.743472 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822796 10.110563 7.366428 5.468126 42 H 11.089902 12.235987 13.916824 11.595870 9.511459 43 H 9.717337 11.142995 13.115254 11.548789 9.243326 44 H 6.059916 7.092774 9.040067 8.291395 6.109506 45 H 4.859935 5.513405 7.323186 6.660620 4.598719 46 H 5.802605 6.887151 8.469308 6.397211 4.059801 47 H 5.352927 6.961938 8.866381 7.548854 5.158670 48 H 6.692604 8.111355 9.929700 8.104589 5.718518 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965377 4.506816 0.000000 45 H 4.571991 7.185128 6.065811 1.770810 0.000000 46 H 3.491026 6.391105 6.054257 4.763601 4.407402 47 H 4.894167 6.874336 5.987934 4.915777 4.826608 48 H 3.557145 5.135887 4.550704 4.420698 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796218324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000123 0.000000074 -0.000000185 2 9 0.000000245 0.000000569 0.000000328 3 9 0.000000176 0.000000672 0.000000153 4 8 -0.000000024 0.000000038 0.000000042 5 7 0.000000100 0.000000194 0.000000673 6 7 0.000000176 -0.000000247 0.000000159 7 7 0.000000338 0.000000153 0.000000825 8 7 -0.000000089 -0.000000071 -0.000000153 9 7 -0.000000378 -0.000001368 -0.000000494 10 6 0.000000304 -0.000000300 0.000000708 11 6 0.000000315 -0.000000343 0.000000283 12 6 0.000000246 0.000000195 0.000000340 13 6 0.000000085 0.000000189 0.000000069 14 6 0.000000072 0.000000359 -0.000000068 15 6 -0.000000087 0.000000446 -0.000000250 16 6 -0.000000097 0.000000059 -0.000000062 17 6 -0.000000138 -0.000000183 -0.000000262 18 6 -0.000000131 -0.000000257 -0.000000339 19 6 -0.000000733 -0.000000913 -0.000000846 20 6 -0.000000226 -0.000000460 -0.000000349 21 6 -0.000000239 -0.000000641 -0.000000324 22 6 -0.000000103 -0.000000944 -0.000000440 23 6 -0.000000288 -0.000000957 -0.000000365 24 6 -0.000000388 -0.000000735 -0.000000311 25 6 -0.000000211 -0.000000572 -0.000000384 26 6 0.000000142 0.000000491 0.000000117 27 6 0.000000087 0.000000477 0.000000158 28 6 0.000000194 0.000000677 0.000000230 29 6 0.000000274 0.000000835 0.000000284 30 6 0.000000268 0.000000827 0.000000365 31 6 0.000000264 0.000000610 0.000000311 32 1 0.000000270 -0.000000364 0.000000618 33 1 0.000000383 0.000000278 0.000000610 34 1 -0.000000017 -0.000000008 -0.000000075 35 1 0.000000071 0.000000416 0.000000023 36 1 -0.000000202 -0.000000306 -0.000000267 37 1 -0.000000241 -0.000000623 -0.000000295 38 1 -0.000000341 -0.000000990 -0.000000449 39 1 -0.000000402 -0.000000754 -0.000000504 40 1 -0.000000273 -0.000000393 -0.000000365 41 1 0.000000052 0.000000343 0.000000047 42 1 0.000000309 0.000000980 0.000000352 43 1 0.000000324 0.000000941 0.000000426 44 1 0.000000219 0.000000195 0.000000360 45 1 0.000000082 -0.000000067 0.000000210 46 1 -0.000000122 0.000000359 -0.000000338 47 1 -0.000000121 0.000000501 -0.000000358 48 1 -0.000000023 0.000000617 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000419 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 0.000000077 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.00D-11 DEPred=-1.02D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.31836140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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 0.000032 0.000004 NO Predicted change in Energy=-3.727873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927240 6.670267 2 9 0 -1.999781 10.813995 2.821647 3 9 0 2.357977 9.390861 -0.063540 4 8 0 1.085908 8.421958 4.459200 5 7 0 1.126919 11.192007 5.092800 6 7 0 2.131385 10.913700 5.954376 7 7 0 2.718925 12.602284 4.577023 8 7 0 -0.490006 7.382040 6.489532 9 7 0 3.765257 4.253778 11.995093 10 6 0 3.058259 11.782561 5.605729 11 6 0 1.499081 12.197923 4.282334 12 6 0 -0.103096 10.428073 5.111494 13 6 0 -0.055685 9.191853 4.174607 14 6 0 -1.349057 8.335758 4.370746 15 6 0 -1.361823 7.112873 3.442855 16 6 0 -1.474885 7.878242 5.800909 17 6 0 -2.192350 7.232014 8.032910 18 6 0 -0.872891 7.015625 7.765419 19 6 0 2.983659 4.723243 11.282511 20 6 0 0.122263 6.433587 8.683376 21 6 0 -0.113957 6.374946 10.060927 22 6 0 0.817853 5.813072 10.915497 23 6 0 2.013643 5.304246 10.400053 24 6 0 2.264821 5.365325 9.026986 25 6 0 1.323984 5.926369 8.180228 26 6 0 0.064272 9.651575 2.725017 27 6 0 1.173748 9.302381 1.959468 28 6 0 1.274965 9.743785 0.651897 29 6 0 0.308088 10.531841 0.054438 30 6 0 -0.803976 10.887750 0.806873 31 6 0 -0.902306 10.445334 2.112532 32 1 0 4.010751 11.832247 6.114338 33 1 0 0.857180 12.599562 3.511670 34 1 0 0.928654 7.988720 5.319975 35 1 0 -2.207875 8.968116 4.136644 36 1 0 -2.742475 7.007085 8.933746 37 1 0 -1.027066 6.786662 10.475319 38 1 0 0.628475 5.773552 11.981767 39 1 0 3.192754 4.971409 8.629080 40 1 0 1.513669 5.968929 7.114997 41 1 0 1.952155 8.688728 2.391535 42 1 0 0.426742 10.856157 -0.972142 43 1 0 -1.595482 11.502516 0.395466 44 1 0 -0.928329 11.083147 4.832843 45 1 0 -0.246568 10.104543 6.141775 46 1 0 -0.475976 6.499790 3.616237 47 1 0 -2.249468 6.504253 3.627339 48 1 0 -1.371546 7.421354 2.396169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714310 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475605 3.882948 5.598881 2.841883 0.000000 6 N 5.959723 5.185602 6.211738 3.088260 1.352301 7 N 7.659734 5.342800 5.654940 4.489516 2.188467 8 N 2.551626 5.245104 7.422204 2.772577 4.368198 9 N 9.343157 12.665869 13.182590 9.018998 10.136148 10 C 7.239529 5.854315 6.192837 4.061816 2.083728 11 C 6.630883 4.036199 5.244418 3.802618 1.344331 12 C 4.115623 2.998291 5.823544 2.421511 1.448061 13 C 4.044336 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875223 2.438096 3.848373 15 C 3.699381 3.806730 5.596512 2.956019 5.055244 16 C 1.735502 4.215467 7.167329 2.941678 4.272218 17 C 1.718857 6.326527 9.535125 4.993431 5.945027 18 C 2.540488 6.335486 8.796184 4.092158 5.346429 19 C 8.188874 11.555006 12.284584 7.989964 9.143572 20 C 3.985441 7.619115 9.500127 4.767169 6.045174 21 C 4.700884 8.698774 10.849471 6.083526 7.030372 22 C 6.073393 9.922636 11.649541 6.968638 7.932986 23 C 6.759392 10.192995 11.238584 6.773076 7.976148 24 C 6.291682 9.294142 9.942398 5.621167 7.121999 25 C 4.977407 7.978139 9.001753 4.486725 6.107208 26 C 5.270908 2.370839 3.620097 2.358620 3.018037 27 C 6.426838 3.619339 2.345802 2.651701 3.659323 28 C 7.588976 4.071502 1.345110 4.034665 4.673423 29 C 7.831943 3.614321 2.348999 4.945557 5.146979 30 C 6.918261 2.344078 3.605030 4.794922 4.710636 31 C 5.604869 1.357647 4.059144 3.681562 3.682020 32 H 8.023394 6.928575 6.845305 4.787928 3.125689 33 H 6.819216 3.438983 5.032920 4.289814 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217446 35 H 2.844804 2.275915 6.218301 3.354302 4.120774 36 H 2.454511 7.238917 10.613584 6.056398 6.873038 37 H 4.424731 8.703119 11.371364 6.582746 7.281362 38 H 6.770797 10.780612 12.695098 7.988262 8.778723 39 H 7.115420 9.737788 9.787239 5.808011 7.447737 40 H 4.918455 7.365586 7.997116 3.640548 5.614214 41 H 6.570811 4.507722 2.585552 2.257606 3.774155 42 H 8.863668 4.503623 2.588884 5.988263 6.114455 43 H 7.352683 2.554187 4.505509 5.761390 5.438091 44 H 4.186816 2.294638 6.134998 3.358376 2.074482 45 H 3.531365 3.821037 6.767490 2.727205 2.041910 46 H 4.197090 4.643891 5.470863 2.616257 5.173627 47 H 3.436912 4.391510 6.571426 3.936283 5.960084 48 H 4.593318 3.476453 4.882465 3.361009 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430655 6.419180 0.000000 9 N 9.138619 11.216957 7.629186 0.000000 10 C 1.317411 1.358429 5.721528 9.899818 0.000000 11 C 2.201082 1.318472 5.658703 11.301843 2.086848 12 C 2.437044 3.602312 3.365562 10.023473 3.474633 13 C 3.303878 4.414911 2.970343 10.007207 4.296106 14 C 4.611631 5.898667 2.477257 10.047360 5.729753 15 C 5.740777 6.933432 3.180370 10.373145 6.783888 16 C 4.716220 6.434478 1.300155 8.886154 5.985917 17 C 6.047297 8.056276 2.302716 7.749959 7.359864 18 C 5.244096 7.367345 1.381575 6.857868 6.545372 19 C 8.212012 10.349538 6.489083 1.157180 9.058995 20 C 5.617421 7.852236 2.467263 5.384277 6.833997 21 C 6.519632 8.768019 3.729680 4.825832 7.691167 22 C 7.235640 9.480703 4.874559 3.504870 8.297461 23 C 7.158483 9.363037 5.087009 2.591483 8.126829 24 C 6.343753 8.507759 4.253809 3.506637 7.315427 25 C 5.520849 7.713416 2.875412 4.828102 6.628027 26 C 4.036666 4.379931 4.430529 11.347590 4.669428 27 C 4.412789 4.486483 5.193964 11.529010 4.795612 28 C 5.497130 5.065832 6.539950 12.845615 5.645990 29 C 6.187043 5.527445 7.208928 13.926426 6.320172 30 C 5.925690 5.437323 6.684399 13.786361 6.224673 31 C 4.917562 4.882567 5.358348 12.561311 5.447631 32 H 2.097936 2.150607 6.340498 9.595662 1.080922 33 H 3.229944 2.145013 6.156712 12.250611 3.146001 34 H 3.225605 5.004200 1.936109 8.158021 4.360058 35 H 5.091033 6.137953 3.317046 10.938853 6.149104 36 H 6.920462 8.950653 3.344905 7.700852 8.217627 37 H 6.888191 9.090864 4.065637 5.629527 8.084665 38 H 8.062835 10.287458 5.831199 3.485583 9.092080 39 H 6.602376 8.652973 4.894030 3.488954 7.453224 40 H 5.116578 7.203843 2.530376 5.641518 6.201771 41 H 4.204338 4.547550 4.946227 10.732401 4.596337 42 H 7.133426 6.252703 8.281696 14.929376 7.145033 43 H 6.718461 6.108111 7.438954 14.691258 6.991607 44 H 3.263188 3.959253 4.078595 10.952984 4.120609 45 H 2.518832 4.181065 2.755398 9.197148 3.744994 46 H 5.634521 6.954922 3.005725 9.655975 6.660073 47 H 6.637032 7.922929 3.472516 10.548027 7.742515 48 H 6.093261 6.951986 4.187395 11.338413 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799586 2.545370 1.563387 0.000000 15 C 5.894678 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976363 2.526769 1.506824 2.481731 17 C 7.235588 4.807749 4.826263 3.916739 4.666109 18 C 6.679398 4.390980 4.277585 3.673322 4.351215 19 C 10.347816 8.952910 8.929076 8.921614 9.276516 20 C 7.381894 5.363305 5.288544 4.937794 5.488806 21 C 8.360687 6.397253 6.525881 6.143974 6.774996 22 C 9.231969 7.472137 7.590707 7.341199 7.891821 23 C 9.231146 7.661791 7.625732 7.539918 7.941505 24 C 8.353591 6.824187 6.600959 6.600315 6.883966 25 C 7.386246 5.631965 5.349007 5.240464 5.573514 26 C 3.311767 2.515201 1.525465 2.537183 2.999008 27 C 3.726354 3.582287 2.535855 3.621211 3.663810 28 C 4.387835 4.717553 3.805883 4.764228 4.654438 29 C 4.697808 5.074806 4.347837 5.118538 5.095029 30 C 4.370292 4.385464 3.844169 4.417122 4.637811 31 C 3.680526 3.103677 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222082 6.632728 7.633732 33 H 1.080404 2.863028 3.589608 4.877039 5.918823 34 H 4.372582 2.656768 1.930886 2.491875 3.088199 35 H 4.918780 2.740785 2.164121 1.091901 2.153851 36 H 8.159120 5.768804 5.885700 4.952570 5.662797 37 H 8.603269 6.548604 6.813773 6.306281 7.047980 38 H 10.065375 8.330691 8.550123 8.270621 8.869503 39 H 8.601467 7.280881 6.943115 7.076744 7.226823 40 H 6.842847 5.148973 4.636379 4.618224 4.802259 41 H 4.011838 3.827212 2.732014 3.865212 3.817204 42 H 5.528089 6.121651 5.430623 6.168657 6.058328 43 H 5.016737 5.061873 4.689567 5.088411 5.348845 44 H 2.727289 1.089852 2.184439 2.817568 4.228837 45 H 3.299553 1.089373 2.176967 2.735073 4.180675 46 H 6.067393 4.219745 2.781300 2.168487 1.091173 47 H 6.848249 4.712323 3.512176 2.172051 1.091955 48 H 5.883343 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718027 3.027727 2.501161 3.716936 1.398887 22 C 5.973323 4.402729 3.771967 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254627 5.764735 10.297669 6.772064 27 C 4.878534 7.245946 6.567119 10.543406 7.385562 28 C 6.128152 8.532914 7.915702 11.880044 8.763035 29 C 6.575904 8.988719 8.556736 12.921614 9.554516 30 C 5.869212 8.216301 7.963634 12.731312 9.095976 31 C 4.530114 6.858610 6.612028 11.486147 7.766585 32 H 6.769386 7.957482 7.055202 8.848890 7.132027 33 H 5.741951 7.651915 7.229653 11.266955 8.081205 34 H 2.453671 4.203961 3.189463 7.101987 3.792251 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597063 2.932288 37 H 4.821016 2.742550 2.723922 4.582049 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673201 3.401298 40 H 3.782031 4.021508 2.685944 4.591381 2.147494 41 H 4.901563 7.150108 6.297522 9.789715 6.929749 42 H 7.639265 10.054105 9.632430 13.940121 10.624540 43 H 6.509125 8.770632 8.658553 13.618180 9.865806 44 H 3.392240 5.164243 5.014760 9.866623 6.127704 45 H 2.565418 3.951441 3.545408 8.112948 4.480144 46 H 2.769610 4.794695 4.199921 8.596334 5.102761 47 H 2.685559 4.465642 4.390919 9.442419 5.585124 48 H 3.436812 5.699335 5.407598 10.257421 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076671 9.033576 7.932791 6.724832 27 C 8.709862 9.618336 9.377312 8.163373 7.079398 28 C 10.089996 11.000043 10.736932 9.502255 8.441021 29 C 10.843787 11.852816 11.716161 10.536998 9.395258 30 C 10.318868 11.426590 11.451795 10.367495 9.138374 31 C 8.964739 10.094999 10.179222 9.145867 7.886340 32 H 7.897525 8.335237 8.060433 7.304305 6.809259 33 H 9.087448 10.043637 10.099943 9.205126 8.157502 34 H 5.115460 6.004630 5.847290 4.733865 3.548327 35 H 6.797510 8.066113 8.394966 7.543246 6.170642 36 H 2.929035 4.246050 5.260264 5.270397 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272966 9.067191 8.694530 7.427784 6.444702 42 H 11.920663 12.919041 12.754168 11.554667 10.434257 43 H 11.041196 12.201025 12.310000 11.272542 10.010955 44 H 7.082600 8.235382 8.546621 7.776924 6.547539 45 H 5.411768 6.506776 6.803260 6.090297 4.907042 46 H 6.456057 7.444781 7.324458 6.170509 4.939502 47 H 6.779984 7.937470 8.092206 7.129667 5.816555 48 H 7.837410 8.941978 8.944484 7.836973 6.554098 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640702 5.631319 6.456351 7.219637 7.227922 33 H 3.152483 3.657998 4.063042 4.065640 3.606336 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035740 4.987514 5.043780 4.091858 36 H 7.308863 8.321402 9.603040 10.028557 9.212134 37 H 8.334622 9.148341 10.513969 11.153643 10.504643 38 H 10.052105 10.639381 12.022756 12.845433 12.372760 39 H 8.157776 8.204720 9.491519 10.619048 10.590744 40 H 5.910546 6.148734 7.488536 8.492649 8.328187 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980721 4.912098 4.966470 4.032626 45 H 3.460641 4.489148 5.708237 6.127471 5.420820 46 H 3.319622 3.649793 4.730392 5.436783 5.220566 47 H 4.009141 4.725433 5.636439 5.960552 5.409207 48 H 2.672751 3.194916 3.929401 4.240284 3.855373 31 32 33 34 35 31 C 0.000000 32 H 6.486610 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990293 4.953275 0.000000 35 H 2.825547 7.126417 4.792969 3.492464 0.000000 36 H 7.857274 8.765689 8.580922 5.244057 5.209955 37 H 9.128946 8.357971 9.264588 5.643346 6.806750 38 H 11.025908 9.087040 10.880683 7.026845 8.932865 39 H 9.444511 7.352832 9.477948 5.018017 8.082230 40 H 7.134410 6.450986 7.574974 2.764761 5.631661 41 H 3.363251 5.289498 4.212873 3.180145 4.519880 42 H 3.383837 8.001004 4.830042 6.932881 6.050256 43 H 2.132238 8.015240 4.114583 6.555060 4.560112 44 H 2.794204 5.157314 2.689433 3.641588 2.568129 45 H 4.096453 4.594614 3.789568 2.556014 3.026341 46 H 4.243844 7.403129 6.244634 2.663198 3.059891 47 H 4.431885 8.588540 6.842326 3.894755 2.516295 48 H 3.073287 7.889859 5.746773 3.763172 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226056 8.822764 10.110535 7.366445 5.468150 42 H 11.089901 12.235959 13.916800 11.595885 9.511478 43 H 9.717341 11.142971 13.115235 11.548808 9.243349 44 H 6.059935 7.092748 9.040053 8.291447 6.109567 45 H 4.859928 5.513358 7.323162 6.660683 4.598793 46 H 5.802609 6.887162 8.469316 6.397196 4.059781 47 H 5.352929 6.961957 8.866394 7.548828 5.158637 48 H 6.692606 8.111359 9.929704 8.104581 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965366 4.506803 0.000000 45 H 4.572003 7.185129 6.065802 1.770809 0.000000 46 H 3.491012 6.391092 6.054249 4.763604 4.407404 47 H 4.894158 6.874328 5.987931 4.915782 4.826601 48 H 3.557140 5.135877 4.550697 4.420696 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797853447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000022 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1301 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2398 571. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000006 0.000000089 -0.000000101 2 9 0.000000202 0.000000647 0.000000277 3 9 0.000000176 0.000000714 0.000000194 4 8 0.000000047 0.000000216 -0.000000066 5 7 0.000000493 -0.000000280 -0.000000140 6 7 0.000000166 -0.000000119 0.000000877 7 7 0.000000237 -0.000000378 0.000000392 8 7 -0.000000108 -0.000000131 -0.000000264 9 7 -0.000000554 -0.000001239 -0.000000677 10 6 0.000000248 -0.000000231 0.000000434 11 6 0.000000260 0.000000759 0.000001051 12 6 0.000000084 -0.000000078 0.000000245 13 6 0.000000097 0.000000219 0.000000185 14 6 -0.000000058 0.000000248 -0.000000051 15 6 -0.000000089 0.000000442 -0.000000238 16 6 -0.000000083 0.000000161 -0.000000197 17 6 -0.000000200 -0.000000173 -0.000000228 18 6 -0.000000248 -0.000000269 -0.000000182 19 6 -0.000000166 -0.000001271 -0.000000302 20 6 -0.000000249 -0.000000491 -0.000000258 21 6 -0.000000294 -0.000000661 -0.000000326 22 6 -0.000000534 -0.000000826 -0.000000393 23 6 -0.000000367 -0.000000897 -0.000000477 24 6 -0.000000262 -0.000000691 -0.000000601 25 6 -0.000000265 -0.000000486 -0.000000444 26 6 0.000000152 0.000000430 0.000000217 27 6 0.000000210 0.000000478 0.000000084 28 6 0.000000173 0.000000669 0.000000176 29 6 0.000000248 0.000000830 0.000000335 30 6 0.000000300 0.000000800 0.000000320 31 6 0.000000170 0.000000648 0.000000187 32 1 0.000000260 -0.000000451 0.000000542 33 1 0.000000410 0.000000204 0.000000712 34 1 -0.000000085 -0.000000045 -0.000000049 35 1 0.000000050 0.000000386 0.000000024 36 1 -0.000000164 -0.000000277 -0.000000327 37 1 -0.000000224 -0.000000706 -0.000000309 38 1 -0.000000362 -0.000001063 -0.000000393 39 1 -0.000000301 -0.000000711 -0.000000507 40 1 -0.000000213 -0.000000323 -0.000000385 41 1 0.000000097 0.000000353 0.000000077 42 1 0.000000317 0.000000996 0.000000385 43 1 0.000000355 0.000000939 0.000000434 44 1 0.000000211 0.000000183 0.000000381 45 1 0.000000142 -0.000000043 0.000000284 46 1 -0.000000124 0.000000338 -0.000000325 47 1 -0.000000125 0.000000494 -0.000000368 48 1 -0.000000037 0.000000598 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000429 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 0.000000073 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= 3.64D-12 DEPred=-3.73D-11 R=-9.76D-02 Trust test=-9.76D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.05938067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541465D-03 Quartic linear search produced a step of -0.56734. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 -0.00000 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A21 1.91644 -0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 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-0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 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=-2.363535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927254 6.670274 2 9 0 -1.999778 10.813994 2.821649 3 9 0 2.357982 9.390864 -0.063536 4 8 0 1.085910 8.421952 4.459199 5 7 0 1.126923 11.192009 5.092789 6 7 0 2.131405 10.913698 5.954344 7 7 0 2.718911 12.602301 4.576999 8 7 0 -0.490008 7.382038 6.489535 9 7 0 3.765250 4.253768 11.995096 10 6 0 3.058270 11.782567 5.605688 11 6 0 1.499062 12.197940 4.282331 12 6 0 -0.103089 10.428069 5.111497 13 6 0 -0.055683 9.191850 4.174608 14 6 0 -1.349056 8.335758 4.370749 15 6 0 -1.361823 7.112870 3.442862 16 6 0 -1.474884 7.878245 5.800913 17 6 0 -2.192350 7.232025 8.032917 18 6 0 -0.872893 7.015627 7.765424 19 6 0 2.983653 4.723234 11.282515 20 6 0 0.122259 6.433585 8.683380 21 6 0 -0.113972 6.374920 10.060928 22 6 0 0.817837 5.813044 10.915498 23 6 0 2.013637 5.304239 10.400057 24 6 0 2.264826 5.365341 9.026993 25 6 0 1.323991 5.926388 8.180235 26 6 0 0.064275 9.651573 2.725019 27 6 0 1.173751 9.302381 1.959471 28 6 0 1.274969 9.743786 0.651900 29 6 0 0.308092 10.531842 0.054441 30 6 0 -0.803972 10.887750 0.806876 31 6 0 -0.902303 10.445333 2.112534 32 1 0 4.010771 11.832250 6.114279 33 1 0 0.857144 12.599585 3.511685 34 1 0 0.928655 7.988714 5.319975 35 1 0 -2.207873 8.968116 4.136646 36 1 0 -2.742476 7.007101 8.933753 37 1 0 -1.027089 6.786619 10.475319 38 1 0 0.628450 5.773505 11.981766 39 1 0 3.192767 4.971442 8.629088 40 1 0 1.513684 5.968965 7.115006 41 1 0 1.952159 8.688728 2.391538 42 1 0 0.426746 10.856159 -0.972138 43 1 0 -1.595479 11.502516 0.395469 44 1 0 -0.928328 11.083140 4.832854 45 1 0 -0.246549 10.104538 6.141778 46 1 0 -0.475979 6.499784 3.616247 47 1 0 -2.249471 6.504254 3.627344 48 1 0 -1.371542 7.421348 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475604 3.882941 5.598867 2.841889 0.000000 6 N 5.959736 5.185595 6.211701 3.088255 1.352301 7 N 7.659733 5.342782 5.654923 4.489531 2.188467 8 N 2.551626 5.245105 7.422208 2.772580 4.368208 9 N 9.343159 12.665870 13.182594 9.019000 10.136163 10 C 7.239539 5.854302 6.192798 4.061819 2.083728 11 C 6.630874 4.036184 5.244423 3.802639 1.344331 12 C 4.115617 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699383 3.806733 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272221 17 C 1.718857 6.326523 9.535128 4.993433 5.945032 18 C 2.540488 6.335485 8.796188 4.092161 5.346439 19 C 8.188875 11.555007 12.284588 7.989967 9.143588 20 C 3.985441 7.619115 9.500132 4.767172 6.045187 21 C 4.700883 8.698782 10.849482 6.083537 7.030403 22 C 6.073393 9.922643 11.649551 6.968648 7.933016 23 C 6.759393 10.192996 11.238588 6.773079 7.976164 24 C 6.291684 9.294136 9.942396 5.621161 7.121997 25 C 4.977409 7.978131 9.001750 4.486717 6.107203 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831943 3.614321 2.348999 4.945557 5.146966 30 C 6.918258 2.344078 3.605030 4.794922 4.710624 31 C 5.604866 1.357647 4.059144 3.681562 3.682011 32 H 8.023409 6.928561 6.845252 4.787926 3.125689 33 H 6.819197 3.438966 5.032952 4.289841 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238912 10.613587 6.056399 6.873042 37 H 4.424729 8.703134 11.371380 6.582764 7.281405 38 H 6.770795 10.780624 12.695112 7.988275 8.778762 39 H 7.115422 9.737777 9.787231 5.807998 7.447723 40 H 4.918458 7.365571 7.997106 3.640528 5.614190 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114441 43 H 7.352680 2.554187 4.505509 5.761390 5.438079 44 H 4.186798 2.294644 6.135003 3.358376 2.074482 45 H 3.531368 3.821047 6.767484 2.727199 2.041910 46 H 4.197090 4.643895 5.470876 2.616255 5.173630 47 H 3.436917 4.391509 6.571434 3.936281 5.960085 48 H 4.593322 3.476458 4.882471 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430672 6.419198 0.000000 9 N 9.138644 11.216996 7.629187 0.000000 10 C 1.317411 1.358429 5.721548 9.899858 0.000000 11 C 2.201082 1.318472 5.658716 11.301869 2.086848 12 C 2.437045 3.602312 3.365562 10.023472 3.474633 13 C 3.303872 4.414914 2.970344 10.007208 4.296103 14 C 4.611633 5.898668 2.477257 10.047360 5.729755 15 C 5.740774 6.933434 3.180367 10.373141 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047317 8.056285 2.302716 7.749960 7.359884 18 C 5.244119 7.367363 1.381575 6.857869 6.545397 19 C 8.212038 10.349576 6.489083 1.157180 9.059035 20 C 5.617447 7.852262 2.467263 5.384278 6.834029 21 C 6.519682 8.768066 3.729683 4.825832 7.691224 22 C 7.235688 9.480752 4.874561 3.504870 8.297519 23 C 7.158510 9.363072 5.087009 2.591483 8.126867 24 C 6.343756 8.507774 4.253806 3.506637 7.315441 25 C 5.520849 7.713426 2.875408 4.828102 6.628036 26 C 4.036648 4.379922 4.430531 11.347592 4.669411 27 C 4.412761 4.486474 5.193967 11.529013 4.795585 28 C 5.497098 5.065815 6.539953 12.845618 5.645955 29 C 6.187014 5.527421 7.208930 13.926428 6.320137 30 C 5.925668 5.437299 6.684401 13.786362 6.224645 31 C 4.917546 4.882550 5.358349 12.561313 5.447610 32 H 2.097936 2.150607 6.340522 9.595712 1.080922 33 H 3.229944 2.145013 6.156720 12.250633 3.146001 34 H 3.225610 5.004220 1.936112 8.158023 4.360070 35 H 5.091036 6.137949 3.317046 10.938854 6.149104 36 H 6.920484 8.950660 3.344905 7.700855 8.217648 37 H 6.888257 9.090922 4.065643 5.629527 8.084737 38 H 8.062895 10.287519 5.831202 3.485584 9.092152 39 H 6.602360 8.652975 4.894026 3.488954 7.453219 40 H 5.116551 7.203832 2.530369 5.641518 6.201754 41 H 4.204308 4.547549 4.946231 10.732405 4.596312 42 H 7.133395 6.252676 8.281698 14.929379 7.144994 43 H 6.718442 6.108083 7.438955 14.691260 6.991579 44 H 3.263191 3.959250 4.078587 10.952977 4.120610 45 H 2.518837 4.181065 2.755397 9.197140 3.744997 46 H 5.634517 6.954932 3.005720 9.655968 6.660074 47 H 6.637032 7.922932 3.472514 10.548025 7.742515 48 H 6.093251 6.951984 4.187392 11.338408 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481730 17 C 7.235588 4.807745 4.826262 3.916738 4.666110 18 C 6.679407 4.390979 4.277586 3.673322 4.351213 19 C 10.347841 8.952909 8.929077 8.921614 9.276513 20 C 7.381911 5.363305 5.288545 4.937794 5.488803 21 C 8.360719 6.397266 6.525891 6.143977 6.774991 22 C 9.232002 7.472148 7.590715 7.341202 7.891816 23 C 9.231169 7.661791 7.625734 7.539918 7.941502 24 C 8.353599 6.824174 6.600952 6.600312 6.883965 25 C 7.386249 5.631949 5.348999 5.240460 5.573513 26 C 3.311770 2.515201 1.525465 2.537184 2.999011 27 C 3.726362 3.582285 2.535855 3.621213 3.663816 28 C 4.387837 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347837 5.118540 5.095035 30 C 4.370281 4.385465 3.844169 4.417123 4.637816 31 C 3.680517 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372602 2.656767 1.930886 2.491874 3.088195 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159117 5.768798 5.885698 4.952570 5.662798 37 H 8.603310 6.548628 6.813789 6.306288 7.047974 38 H 10.065417 8.330709 8.550136 8.270625 8.869496 39 H 8.601466 7.280859 6.943102 7.076739 7.226822 40 H 6.842835 5.148943 4.636361 4.618218 4.802261 41 H 4.011853 3.827209 2.732014 3.865215 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058335 43 H 5.016721 5.061875 4.689567 5.088412 5.348849 44 H 2.727284 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067408 4.219745 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452833 2.418638 25 C 4.159882 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297671 6.772066 27 C 4.878536 7.245948 6.567122 10.543409 7.385566 28 C 6.128154 8.532916 7.915705 11.880047 8.763038 29 C 6.575905 8.988720 8.556737 12.921617 9.554519 30 C 5.869212 8.216300 7.963635 12.731314 9.095977 31 C 4.530114 6.858608 6.612028 11.486149 7.766587 32 H 6.769400 7.957510 7.055234 8.848940 7.132068 33 H 5.741949 7.651905 7.229655 11.266975 8.081215 34 H 2.453672 4.203963 3.189467 7.101990 3.792255 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631868 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789719 6.929753 42 H 7.639267 10.054105 9.632432 13.940124 10.624543 43 H 6.509125 8.770630 8.658553 13.618182 9.865807 44 H 3.392229 5.164227 5.014749 9.866616 6.127695 45 H 2.565420 3.951440 3.545406 8.112941 4.480140 46 H 2.769608 4.794693 4.199917 8.596327 5.102755 47 H 2.685560 4.465644 4.390919 9.442418 5.585123 48 H 3.436812 5.699336 5.407596 10.257416 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076679 9.033578 7.932785 6.724825 27 C 8.709872 9.618345 9.377315 8.163369 7.079393 28 C 10.090006 11.000052 10.736935 9.502251 8.441017 29 C 10.843796 11.852825 11.716163 10.536993 9.395254 30 C 10.318877 11.426598 11.451796 10.367490 9.138368 31 C 8.964747 10.095007 10.179224 9.145861 7.886333 32 H 7.897595 8.335309 8.060482 7.304323 6.809272 33 H 9.087470 10.043661 10.099961 9.205133 8.157504 34 H 5.115471 6.004640 5.847293 4.733859 3.548319 35 H 6.797515 8.066117 8.394967 7.543244 6.170639 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272977 9.067201 8.694534 7.427780 6.444698 42 H 11.920672 12.919050 12.754170 11.554663 10.434253 43 H 11.041205 12.201032 12.310001 11.272536 10.010948 44 H 7.082603 8.235385 8.546614 7.776905 6.547518 45 H 5.411780 6.506784 6.803253 6.090276 4.907020 46 H 6.456048 7.444772 7.324452 6.170506 4.939500 47 H 6.779976 7.937464 8.092204 7.129671 5.816560 48 H 7.837406 8.941973 8.944480 7.836969 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456305 7.219593 7.227888 33 H 3.152500 3.658027 4.063069 4.065655 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308862 8.321404 9.603041 10.028557 9.212131 37 H 8.334638 9.148357 10.513985 11.153659 10.504659 38 H 10.052117 10.639394 12.022769 12.845446 12.372772 39 H 8.157765 8.204709 9.491510 10.619038 10.590734 40 H 5.910531 6.148720 7.488524 8.492637 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980725 4.912103 4.966477 4.032634 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649803 4.730404 5.436793 5.220574 47 H 4.009143 4.725438 5.636445 5.960557 5.409210 48 H 2.672754 3.194920 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990304 4.953297 0.000000 35 H 2.825546 7.126418 4.792961 3.492464 0.000000 36 H 7.857271 8.765720 8.580907 5.244060 5.209954 37 H 9.128961 8.358057 9.264616 5.643363 6.806758 38 H 11.025920 9.087128 10.880714 7.026858 8.932870 39 H 9.444499 7.352829 9.477949 5.018005 8.082225 40 H 7.134395 6.450969 7.574964 2.764739 5.631654 41 H 3.363251 5.289463 4.212907 3.180145 4.519881 42 H 3.383837 8.000956 4.830056 6.932881 6.050256 43 H 2.132238 8.015207 4.114574 6.555060 4.560111 44 H 2.794211 5.157316 2.689424 3.641585 2.568125 45 H 4.096458 4.594619 3.789563 2.556008 3.026352 46 H 4.243850 7.403127 6.244655 2.663193 3.059891 47 H 4.431886 8.588540 6.842331 3.894753 2.516294 48 H 3.073292 7.889845 5.746785 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822781 10.110549 7.366435 5.468137 42 H 11.089901 12.235975 13.916813 11.595875 9.511467 43 H 9.717338 11.142986 13.115246 11.548797 9.243336 44 H 6.059918 7.092761 9.040062 8.291422 6.109535 45 H 4.859927 5.513384 7.323177 6.660652 4.598756 46 H 5.802607 6.887152 8.469306 6.397195 4.059784 47 H 5.352932 6.961947 8.866385 7.548835 5.158649 48 H 6.692607 8.111356 9.929698 8.104577 5.718507 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491023 6.391103 6.054256 4.763602 4.407403 47 H 4.894164 6.874333 5.987933 4.915778 4.826606 48 H 3.557143 5.135884 4.550703 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796533368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000017 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000018 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 711. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1520. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000100 0.000000035 -0.000000152 2 9 0.000000227 0.000000593 0.000000327 3 9 0.000000172 0.000000687 0.000000178 4 8 0.000000031 0.000000086 0.000000018 5 7 0.000000096 0.000000089 0.000000490 6 7 0.000000207 -0.000000208 0.000000456 7 7 0.000000311 -0.000000039 0.000000693 8 7 -0.000000069 -0.000000014 -0.000000167 9 7 -0.000000505 -0.000001266 -0.000000624 10 6 0.000000288 -0.000000210 0.000000569 11 6 0.000000454 -0.000000069 0.000000422 12 6 0.000000148 0.000000143 0.000000314 13 6 0.000000080 0.000000175 0.000000130 14 6 0.000000026 0.000000349 -0.000000082 15 6 -0.000000100 0.000000435 -0.000000263 16 6 -0.000000079 0.000000087 -0.000000149 17 6 -0.000000142 -0.000000239 -0.000000270 18 6 -0.000000195 -0.000000258 -0.000000216 19 6 -0.000000254 -0.000001217 -0.000000396 20 6 -0.000000251 -0.000000477 -0.000000316 21 6 -0.000000264 -0.000000628 -0.000000367 22 6 -0.000000446 -0.000000809 -0.000000347 23 6 -0.000000392 -0.000000879 -0.000000487 24 6 -0.000000311 -0.000000711 -0.000000610 25 6 -0.000000286 -0.000000532 -0.000000407 26 6 0.000000121 0.000000464 0.000000144 27 6 0.000000111 0.000000458 0.000000126 28 6 0.000000204 0.000000680 0.000000173 29 6 0.000000253 0.000000834 0.000000332 30 6 0.000000284 0.000000817 0.000000344 31 6 0.000000236 0.000000621 0.000000244 32 1 0.000000243 -0.000000393 0.000000598 33 1 0.000000391 0.000000241 0.000000638 34 1 -0.000000042 -0.000000000 -0.000000099 35 1 0.000000077 0.000000414 0.000000032 36 1 -0.000000190 -0.000000300 -0.000000308 37 1 -0.000000207 -0.000000665 -0.000000294 38 1 -0.000000330 -0.000001020 -0.000000396 39 1 -0.000000331 -0.000000754 -0.000000495 40 1 -0.000000244 -0.000000381 -0.000000356 41 1 0.000000071 0.000000337 0.000000065 42 1 0.000000320 0.000000990 0.000000362 43 1 0.000000340 0.000000944 0.000000436 44 1 0.000000232 0.000000208 0.000000395 45 1 0.000000081 -0.000000091 0.000000215 46 1 -0.000000117 0.000000352 -0.000000334 47 1 -0.000000117 0.000000506 -0.000000357 48 1 -0.000000033 0.000000618 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000413 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 0.000000043 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.00D-11 DEPred=-2.36D-11 R=-8.47D-01 Trust test=-8.47D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.94004703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 -0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 D11 -3.13595 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0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.352068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976148 7.927232 6.670265 2 9 0 -1.999784 10.813994 2.821645 3 9 0 2.357980 9.390867 -0.063537 4 8 0 1.085907 8.421960 4.459201 5 7 0 1.126918 11.192006 5.092801 6 7 0 2.131377 10.913703 5.954386 7 7 0 2.718931 12.602273 4.577021 8 7 0 -0.490006 7.382041 6.489532 9 7 0 3.765261 4.253783 11.995093 10 6 0 3.058257 11.782558 5.605736 11 6 0 1.499088 12.197915 4.282329 12 6 0 -0.103099 10.428075 5.111494 13 6 0 -0.055688 9.191854 4.174607 14 6 0 -1.349059 8.335759 4.370746 15 6 0 -1.361825 7.112874 3.442854 16 6 0 -1.474886 7.878240 5.800908 17 6 0 -2.192352 7.232007 8.032909 18 6 0 -0.872892 7.015623 7.765418 19 6 0 2.983663 4.723248 11.282511 20 6 0 0.122264 6.433587 8.683375 21 6 0 -0.113953 6.374953 10.060927 22 6 0 0.817858 5.813081 10.915497 23 6 0 2.013645 5.304249 10.400053 24 6 0 2.264820 5.365320 9.026984 25 6 0 1.323982 5.926364 8.180226 26 6 0 0.064271 9.651576 2.725017 27 6 0 1.173748 9.302383 1.959469 28 6 0 1.274966 9.743788 0.651899 29 6 0 0.308090 10.531844 0.054439 30 6 0 -0.803976 10.887752 0.806873 31 6 0 -0.902308 10.445334 2.112531 32 1 0 4.010746 11.832244 6.114351 33 1 0 0.857192 12.599549 3.511659 34 1 0 0.928652 7.988723 5.319976 35 1 0 -2.207877 8.968117 4.136645 36 1 0 -2.742477 7.007074 8.933743 37 1 0 -1.027060 6.786673 10.475319 38 1 0 0.628483 5.773566 11.981768 39 1 0 3.192751 4.971400 8.629077 40 1 0 1.513664 5.968918 7.114994 41 1 0 1.952155 8.688731 2.391538 42 1 0 0.426744 10.856161 -0.972140 43 1 0 -1.595482 11.502517 0.395465 44 1 0 -0.928331 11.083149 4.832841 45 1 0 -0.246573 10.104545 6.141774 46 1 0 -0.475977 6.499791 3.616235 47 1 0 -2.249470 6.504254 3.627338 48 1 0 -1.371549 7.421356 2.396168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909028 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475609 3.882952 5.598878 2.841881 0.000000 6 N 5.959723 5.185605 6.211745 3.088264 1.352301 7 N 7.659739 5.342805 5.654927 4.489507 2.188467 8 N 2.551626 5.245105 7.422204 2.772576 4.368196 9 N 9.343158 12.665869 13.182587 9.018997 10.136144 10 C 7.239531 5.854320 6.192837 4.061814 2.083728 11 C 6.630890 4.036203 5.244403 3.802609 1.344331 12 C 4.115628 2.998292 5.823542 2.421511 1.448062 13 C 4.044338 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994129 5.875224 2.438096 3.848373 15 C 3.699378 3.806728 5.596515 2.956020 5.055243 16 C 1.735502 4.215469 7.167330 2.941678 4.272218 17 C 1.718857 6.326530 9.535126 4.993431 5.945029 18 C 2.540487 6.335488 8.796184 4.092157 5.346429 19 C 8.188874 11.555007 12.284581 7.989963 9.143568 20 C 3.985441 7.619116 9.500126 4.767167 6.045172 21 C 4.700884 8.698773 10.849468 6.083522 7.030365 22 C 6.073393 9.922635 11.649537 6.968634 7.932978 23 C 6.759392 10.192996 11.238581 6.773075 7.976145 24 C 6.291681 9.294145 9.942398 5.621168 7.122000 25 C 4.977406 7.978142 9.001753 4.486726 6.107210 26 C 5.270910 2.370839 3.620097 2.358620 3.018037 27 C 6.426840 3.619339 2.345802 2.651701 3.659322 28 C 7.588978 4.071502 1.345110 4.034665 4.673421 29 C 7.831946 3.614321 2.348999 4.945557 5.146979 30 C 6.918264 2.344078 3.605030 4.794922 4.710637 31 C 5.604872 1.357647 4.059144 3.681562 3.682022 32 H 8.023394 6.928580 6.845309 4.787927 3.125689 33 H 6.819225 3.438988 5.032894 4.289801 2.133996 34 H 4.132133 4.774888 5.743797 0.976401 3.217443 35 H 2.844804 2.275915 6.218303 3.354302 4.120774 36 H 2.454511 7.238921 10.613584 6.056398 6.873042 37 H 4.424732 8.703116 11.371359 6.582741 7.281351 38 H 6.770797 10.780610 12.695093 7.988257 8.778712 39 H 7.115419 9.737792 9.787240 5.808014 7.447741 40 H 4.918454 7.365591 7.997119 3.640554 5.614222 41 H 6.570812 4.507722 2.585552 2.257606 3.774152 42 H 8.863671 4.503623 2.588884 5.988263 6.114454 43 H 7.352687 2.554187 4.505509 5.761391 5.438092 44 H 4.186824 2.294639 6.134995 3.358376 2.074483 45 H 3.531370 3.821037 6.767490 2.727206 2.041909 46 H 4.197088 4.643889 5.470864 2.616258 5.173626 47 H 3.436908 4.391508 6.571429 3.936283 5.960084 48 H 4.593316 3.476450 4.882470 3.361011 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430651 6.419175 0.000000 9 N 9.138613 11.216946 7.629187 0.000000 10 C 1.317411 1.358429 5.721523 9.899807 0.000000 11 C 2.201082 1.318472 5.658699 11.301835 2.086848 12 C 2.437044 3.602312 3.365562 10.023473 3.474633 13 C 3.303881 4.414907 2.970342 10.007207 4.296106 14 C 4.611632 5.898665 2.477257 10.047360 5.729753 15 C 5.740780 6.933427 3.180372 10.373148 6.783888 16 C 4.716219 6.434477 1.300155 8.886155 5.985915 17 C 6.047295 8.056278 2.302716 7.749959 7.359862 18 C 5.244092 7.367342 1.381575 6.857868 6.545367 19 C 8.212006 10.349527 6.489084 1.157180 9.058985 20 C 5.617416 7.852230 2.467263 5.384278 6.833989 21 C 6.519620 8.768008 3.729679 4.825832 7.691153 22 C 7.235628 9.480690 4.874558 3.504870 8.297446 23 C 7.158477 9.363027 5.087009 2.591484 8.126818 24 C 6.343754 8.507754 4.253809 3.506637 7.315424 25 C 5.520852 7.713413 2.875413 4.828102 6.628026 26 C 4.036672 4.379927 4.430529 11.347590 4.669431 27 C 4.412796 4.486474 5.193964 11.529008 4.795613 28 C 5.497137 5.065823 6.539950 12.845613 5.645991 29 C 6.187049 5.527440 7.208928 13.926424 6.320175 30 C 5.925695 5.437323 6.684399 13.786360 6.224678 31 C 4.917567 4.882568 5.358348 12.561311 5.447635 32 H 2.097936 2.150607 6.340492 9.595648 1.080922 33 H 3.229944 2.145012 6.156708 12.250604 3.146001 34 H 3.225606 5.004191 1.936108 8.158020 4.360053 35 H 5.091033 6.137953 3.317046 10.938853 6.149104 36 H 6.920461 8.950657 3.344905 7.700852 8.217627 37 H 6.888174 9.090851 4.065635 5.629528 8.084647 38 H 8.062818 10.287443 5.831198 3.485584 9.092061 39 H 6.602383 8.652970 4.894032 3.488954 7.453225 40 H 5.116589 7.203845 2.530379 5.641519 6.201777 41 H 4.204344 4.547538 4.946226 10.732399 4.596336 42 H 7.133432 6.252697 8.281696 14.929374 7.145035 43 H 6.718466 6.108113 7.438954 14.691258 6.991612 44 H 3.263187 3.959255 4.078597 10.952985 4.120610 45 H 2.518829 4.181066 2.755399 9.197150 3.744993 46 H 5.634525 6.954915 3.005728 9.655978 6.660072 47 H 6.637034 7.922925 3.472517 10.548029 7.742514 48 H 6.093266 6.951982 4.187396 11.338416 6.996041 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386049 1.551852 0.000000 14 C 4.799584 2.545370 1.563387 0.000000 15 C 5.894674 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976365 2.526769 1.506824 2.481731 17 C 7.235593 4.807753 4.826264 3.916739 4.666108 18 C 6.679397 4.390982 4.277585 3.673322 4.351215 19 C 10.347809 8.952910 8.929075 8.921615 9.276519 20 C 7.381891 5.363306 5.288543 4.937795 5.488808 21 C 8.360680 6.397250 6.525878 6.143973 6.774998 22 C 9.231960 7.472134 7.590704 7.341199 7.891824 23 C 9.231139 7.661792 7.625732 7.539918 7.941507 24 C 8.353588 6.824191 6.600960 6.600317 6.883967 25 C 7.386245 5.631970 5.349009 5.240465 5.573515 26 C 3.311761 2.515201 1.525466 2.537184 2.999007 27 C 3.726342 3.582286 2.535855 3.621212 3.663811 28 C 4.387823 4.717552 3.805883 4.764230 4.654440 29 C 4.697800 5.074805 4.347838 5.118539 5.095030 30 C 4.370289 4.385464 3.844169 4.417123 4.637811 31 C 3.680525 3.103677 2.557369 3.122408 3.617486 32 H 3.130247 4.461069 5.222083 6.632728 7.633732 33 H 1.080404 2.863028 3.589600 4.877036 5.918815 34 H 4.372574 2.656767 1.930886 2.491875 3.088201 35 H 4.918781 2.740784 2.164121 1.091901 2.153851 36 H 8.159126 5.768809 5.885701 4.952571 5.662796 37 H 8.603260 6.548598 6.813768 6.306280 7.047981 38 H 10.065364 8.330686 8.550120 8.270620 8.869505 39 H 8.601467 7.280887 6.943118 7.076746 7.226824 40 H 6.842850 5.148982 4.636384 4.618227 4.802259 41 H 4.011824 3.827211 2.732014 3.865213 3.817206 42 H 5.528080 6.121649 5.430623 6.168658 6.058329 43 H 5.016737 5.061873 4.689567 5.088412 5.348844 44 H 2.727293 1.089852 2.184439 2.817569 4.228837 45 H 3.299555 1.089373 2.176968 2.735072 4.180676 46 H 6.067386 4.219745 2.781299 2.168487 1.091173 47 H 6.848246 4.712324 3.512176 2.172051 1.091955 48 H 5.883338 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541456 4.933466 3.763015 2.452834 2.418638 25 C 4.159885 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254628 5.764735 10.297668 6.772064 27 C 4.878534 7.245947 6.567119 10.543404 7.385561 28 C 6.128153 8.532915 7.915702 11.880042 8.763034 29 C 6.575905 8.988721 8.556736 12.921613 9.554516 30 C 5.869213 8.216304 7.963635 12.731312 9.095976 31 C 4.530115 6.858612 6.612029 11.486147 7.766586 32 H 6.769384 7.957479 7.055196 8.848877 7.132018 33 H 5.741951 7.651923 7.229653 11.266949 8.081203 34 H 2.453670 4.203960 3.189462 7.101987 3.792250 35 H 2.120113 4.265582 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821015 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183453 5.870697 4.631868 2.673202 3.401298 40 H 3.782032 4.021507 2.685944 4.591381 2.147494 41 H 4.901563 7.150108 6.297522 9.789713 6.929747 42 H 7.639267 10.054107 9.632431 13.940119 10.624540 43 H 6.509127 8.770635 8.658554 13.618180 9.865807 44 H 3.392244 5.164250 5.014764 9.866625 6.127707 45 H 2.565419 3.951445 3.545411 8.112950 4.480146 46 H 2.769610 4.794694 4.199923 8.596337 5.102763 47 H 2.685559 4.465640 4.390919 9.442422 5.585125 48 H 3.436812 5.699334 5.407599 10.257423 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076668 9.033575 7.932792 6.724834 27 C 8.709858 9.618333 9.377310 8.163374 7.079399 28 C 10.089993 11.000039 10.736930 9.502255 8.441022 29 C 10.843785 11.852813 11.716159 10.536998 9.395260 30 C 10.318866 11.426588 11.451794 10.367496 9.138376 31 C 8.964737 10.094997 10.179222 9.145868 7.886342 32 H 7.897508 8.335219 8.060421 7.304300 6.809256 33 H 9.087443 10.043631 10.099938 9.205123 8.157500 34 H 5.115456 6.004627 5.847289 4.733866 3.548329 35 H 6.797509 8.066112 8.394966 7.543247 6.170643 36 H 2.929037 4.246052 5.260264 5.270396 4.274554 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272962 9.067187 8.694528 7.427784 6.444703 42 H 11.920661 12.919038 12.754166 11.554668 10.434258 43 H 11.041195 12.201023 12.310000 11.272543 10.010957 44 H 7.082599 8.235381 8.546623 7.776928 6.547545 45 H 5.411765 6.506774 6.803261 6.090302 4.907049 46 H 6.456060 7.444785 7.324461 6.170511 4.939503 47 H 6.779986 7.937473 8.092208 7.129667 5.816555 48 H 7.837412 8.941980 8.944487 7.836975 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640706 5.631323 6.456355 7.219642 7.227927 33 H 3.152471 3.657977 4.063020 4.065622 3.606327 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043782 4.091860 36 H 7.308865 8.321403 9.603041 10.028559 9.212137 37 H 8.334618 9.148336 10.513964 11.153640 10.504640 38 H 10.052101 10.639377 12.022751 12.845429 12.372757 39 H 8.157779 8.204722 9.491521 10.619050 10.590747 40 H 5.910551 6.148737 7.488540 8.492652 8.328192 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980719 4.912095 4.966467 4.032625 45 H 3.460641 4.489148 5.708236 6.127470 5.420819 46 H 3.319621 3.649793 4.730392 5.436782 5.220564 47 H 4.009141 4.725434 5.636441 5.960554 5.409208 48 H 2.672751 3.194919 3.929403 4.240285 3.855373 31 32 33 34 35 31 C 0.000000 32 H 6.486615 0.000000 33 H 3.113525 4.160248 0.000000 34 H 4.435658 4.990290 4.953265 0.000000 35 H 2.825548 7.126417 4.792969 3.492463 0.000000 36 H 7.857276 8.765687 8.580932 5.244057 5.209955 37 H 9.128943 8.357950 9.264583 5.643340 6.806748 38 H 11.025905 9.087017 10.880675 7.026841 8.932863 39 H 9.444514 7.352833 9.477946 5.018020 8.082232 40 H 7.134414 6.450993 7.574975 2.764768 5.631663 41 H 3.363251 5.289500 4.212850 3.180145 4.519881 42 H 3.383837 8.001010 4.830024 6.932881 6.050259 43 H 2.132238 8.015246 4.114578 6.555060 4.560114 44 H 2.794203 5.157314 2.689439 3.641588 2.568130 45 H 4.096453 4.594613 3.789571 2.556014 3.026339 46 H 4.243842 7.403130 6.244623 2.663201 3.059891 47 H 4.431885 8.588540 6.842320 3.894757 2.516296 48 H 3.073286 7.889862 5.746763 3.763175 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.709073 2.456948 0.000000 39 H 6.282015 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950474 2.471198 0.000000 41 H 8.226056 8.822759 10.110530 7.366446 5.468153 42 H 11.089903 12.235955 13.916796 11.595886 9.511482 43 H 9.717345 11.142968 13.115232 11.548811 9.243353 44 H 6.059943 7.092744 9.040050 8.291454 6.109577 45 H 4.859933 5.513352 7.323157 6.660691 4.598805 46 H 5.802608 6.887165 8.469320 6.397198 4.059781 47 H 5.352926 6.961960 8.866398 7.548828 5.158634 48 H 6.692605 8.111361 9.929706 8.104583 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965363 4.506802 0.000000 45 H 4.572003 7.185128 6.065801 1.770809 0.000000 46 H 3.491013 6.391091 6.054247 4.763604 4.407406 47 H 4.894159 6.874330 5.987932 4.915783 4.826601 48 H 3.557144 5.135879 4.550696 4.420695 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798236323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000028 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 730. 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 4.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000021 0.000000148 -0.000000139 2 9 0.000000230 0.000000614 0.000000270 3 9 0.000000190 0.000000699 0.000000167 4 8 0.000000036 0.000000214 -0.000000084 5 7 0.000000398 -0.000000245 0.000000150 6 7 0.000000161 -0.000000127 0.000000557 7 7 0.000000385 -0.000000205 0.000000577 8 7 -0.000000141 -0.000000172 -0.000000201 9 7 -0.000000524 -0.000001254 -0.000000658 10 6 0.000000254 -0.000000289 0.000000506 11 6 0.000000173 0.000000453 0.000000930 12 6 0.000000115 -0.000000033 0.000000204 13 6 0.000000094 0.000000321 0.000000089 14 6 -0.000000019 0.000000228 -0.000000020 15 6 -0.000000046 0.000000454 -0.000000236 16 6 -0.000000091 0.000000122 -0.000000140 17 6 -0.000000145 -0.000000176 -0.000000269 18 6 -0.000000151 -0.000000260 -0.000000237 19 6 -0.000000314 -0.000001189 -0.000000413 20 6 -0.000000208 -0.000000499 -0.000000330 21 6 -0.000000239 -0.000000670 -0.000000375 22 6 -0.000000345 -0.000000921 -0.000000448 23 6 -0.000000414 -0.000000865 -0.000000525 24 6 -0.000000320 -0.000000678 -0.000000446 25 6 -0.000000310 -0.000000494 -0.000000354 26 6 0.000000151 0.000000418 0.000000215 27 6 0.000000169 0.000000488 0.000000138 28 6 0.000000164 0.000000657 0.000000262 29 6 0.000000282 0.000000839 0.000000280 30 6 0.000000281 0.000000810 0.000000323 31 6 0.000000195 0.000000631 0.000000316 32 1 0.000000270 -0.000000424 0.000000549 33 1 0.000000345 0.000000258 0.000000642 34 1 -0.000000050 -0.000000110 -0.000000007 35 1 0.000000030 0.000000393 0.000000014 36 1 -0.000000188 -0.000000274 -0.000000291 37 1 -0.000000270 -0.000000678 -0.000000290 38 1 -0.000000359 -0.000001061 -0.000000417 39 1 -0.000000336 -0.000000700 -0.000000490 40 1 -0.000000214 -0.000000312 -0.000000389 41 1 0.000000083 0.000000355 0.000000055 42 1 0.000000306 0.000000992 0.000000370 43 1 0.000000337 0.000000939 0.000000412 44 1 0.000000210 0.000000209 0.000000366 45 1 0.000000171 -0.000000030 0.000000256 46 1 -0.000000144 0.000000351 -0.000000326 47 1 -0.000000146 0.000000472 -0.000000366 48 1 -0.000000035 0.000000601 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 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 0.000000204 RMS 0.000000051 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 2.59D-11 DEPred=-2.35D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.86115900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.529411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927255 6.670274 2 9 0 -1.999781 10.813992 2.821647 3 9 0 2.357985 9.390871 -0.063534 4 8 0 1.085909 8.421953 4.459198 5 7 0 1.126923 11.192007 5.092789 6 7 0 2.131403 10.913696 5.954346 7 7 0 2.718914 12.602295 4.576998 8 7 0 -0.490008 7.382038 6.489535 9 7 0 3.765251 4.253769 11.995097 10 6 0 3.058270 11.782562 5.605688 11 6 0 1.499064 12.197938 4.282331 12 6 0 -0.103090 10.428069 5.111496 13 6 0 -0.055684 9.191851 4.174608 14 6 0 -1.349057 8.335757 4.370749 15 6 0 -1.361823 7.112868 3.442862 16 6 0 -1.474884 7.878244 5.800913 17 6 0 -2.192350 7.232026 8.032917 18 6 0 -0.872893 7.015627 7.765424 19 6 0 2.983654 4.723236 11.282515 20 6 0 0.122259 6.433586 8.683380 21 6 0 -0.113972 6.374921 10.060928 22 6 0 0.817837 5.813045 10.915498 23 6 0 2.013638 5.304240 10.400057 24 6 0 2.264827 5.365342 9.026993 25 6 0 1.323990 5.926388 8.180235 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173752 9.302384 1.959471 28 6 0 1.274970 9.743790 0.651901 29 6 0 0.308092 10.531844 0.054441 30 6 0 -0.803974 10.887750 0.806875 31 6 0 -0.902305 10.445332 2.112533 32 1 0 4.010772 11.832242 6.114278 33 1 0 0.857147 12.599583 3.511684 34 1 0 0.928654 7.988714 5.319973 35 1 0 -2.207874 8.968114 4.136645 36 1 0 -2.742476 7.007103 8.933754 37 1 0 -1.027089 6.786620 10.475319 38 1 0 0.628450 5.773507 11.981766 39 1 0 3.192768 4.971442 8.629088 40 1 0 1.513684 5.968965 7.115006 41 1 0 1.952160 8.688733 2.391539 42 1 0 0.426747 10.856162 -0.972138 43 1 0 -1.595481 11.502515 0.395467 44 1 0 -0.928328 11.083141 4.832852 45 1 0 -0.246551 10.104538 6.141778 46 1 0 -0.475978 6.499783 3.616248 47 1 0 -2.249470 6.504251 3.627346 48 1 0 -1.371543 7.421346 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475602 3.882945 5.598864 2.841887 0.000000 6 N 5.959733 5.185598 6.211700 3.088253 1.352301 7 N 7.659731 5.342787 5.654914 4.489525 2.188467 8 N 2.551626 5.245106 7.422209 2.772581 4.368207 9 N 9.343159 12.665871 13.182594 9.019002 10.136162 10 C 7.239536 5.854306 6.192791 4.061814 2.083728 11 C 6.630873 4.036189 5.244418 3.802636 1.344331 12 C 4.115616 2.998297 5.823539 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498448 14 C 2.846418 2.994129 5.875227 2.438096 3.848374 15 C 3.699384 3.806733 5.596524 2.956017 5.055244 16 C 1.735502 4.215466 7.167333 2.941680 4.272220 17 C 1.718857 6.326524 9.535129 4.993433 5.945030 18 C 2.540488 6.335486 8.796189 4.092162 5.346438 19 C 8.188875 11.555009 12.284589 7.989969 9.143586 20 C 3.985441 7.619116 9.500132 4.767173 6.045186 21 C 4.700883 8.698783 10.849482 6.083537 7.030401 22 C 6.073392 9.922644 11.649551 6.968649 7.933014 23 C 6.759393 10.192998 11.238588 6.773080 7.976162 24 C 6.291684 9.294137 9.942396 5.621162 7.121995 25 C 4.977409 7.978133 9.001751 4.486718 6.107201 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426840 3.619339 2.345802 2.651700 3.659310 28 C 7.588977 4.071502 1.345110 4.034664 4.673408 29 C 7.831943 3.614321 2.348999 4.945556 5.146965 30 C 6.918258 2.344078 3.605030 4.794922 4.710626 31 C 5.604866 1.357647 4.059144 3.681562 3.682013 32 H 8.023406 6.928565 6.845244 4.787921 3.125689 33 H 6.819197 3.438971 5.032945 4.289838 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217454 35 H 2.844802 2.275915 6.218303 3.354302 4.120775 36 H 2.454510 7.238912 10.613588 6.056400 6.873040 37 H 4.424729 8.703135 11.371380 6.582764 7.281403 38 H 6.770795 10.780625 12.695112 7.988276 8.778760 39 H 7.115422 9.737778 9.787231 5.808000 7.447722 40 H 4.918458 7.365572 7.997107 3.640530 5.614189 41 H 6.570814 4.507723 2.585551 2.257605 3.774143 42 H 8.863668 4.503623 2.588884 5.988262 6.114440 43 H 7.352680 2.554187 4.505509 5.761390 5.438081 44 H 4.186798 2.294646 6.135001 3.358376 2.074482 45 H 3.531365 3.821048 6.767483 2.727199 2.041910 46 H 4.197091 4.643895 5.470880 2.616256 5.173628 47 H 3.436918 4.391510 6.571439 3.936282 5.960085 48 H 4.593322 3.476458 4.882476 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430670 6.419195 0.000000 9 N 9.138640 11.216991 7.629187 0.000000 10 C 1.317411 1.358429 5.721545 9.899852 0.000000 11 C 2.201082 1.318472 5.658715 11.301866 2.086848 12 C 2.437045 3.602312 3.365562 10.023473 3.474633 13 C 3.303872 4.414911 2.970345 10.007209 4.296101 14 C 4.611632 5.898667 2.477256 10.047360 5.729753 15 C 5.740772 6.933432 3.180366 10.373141 6.783884 16 C 4.716229 6.434483 1.300155 8.886155 5.985925 17 C 6.047313 8.056282 2.302716 7.749961 7.359880 18 C 5.244115 7.367360 1.381575 6.857869 6.545393 19 C 8.212035 10.349571 6.489084 1.157180 9.059030 20 C 5.617444 7.852258 2.467263 5.384278 6.834025 21 C 6.519678 8.768062 3.729683 4.825832 7.691219 22 C 7.235684 9.480748 4.874561 3.504871 8.297515 23 C 7.158506 9.363068 5.087009 2.591484 8.126862 24 C 6.343752 8.507769 4.253806 3.506637 7.315435 25 C 5.520846 7.713421 2.875408 4.828102 6.628031 26 C 4.036649 4.379920 4.430532 11.347593 4.669410 27 C 4.412760 4.486467 5.193968 11.529014 4.795581 28 C 5.497097 5.065808 6.539954 12.845619 5.645951 29 C 6.187015 5.527418 7.208931 13.926429 6.320136 30 C 5.925670 5.437300 6.684401 13.786363 6.224647 31 C 4.917548 4.882551 5.358350 12.561314 5.447612 32 H 2.097936 2.150607 6.340517 9.595705 1.080922 33 H 3.229944 2.145013 6.156720 12.250631 3.146001 34 H 3.225608 5.004215 1.936113 8.158024 4.360066 35 H 5.091037 6.137950 3.317046 10.938854 6.149104 36 H 6.920480 8.950658 3.344905 7.700855 8.217645 37 H 6.888253 9.090919 4.065643 5.629527 8.084733 38 H 8.062891 10.287516 5.831202 3.485584 9.092147 39 H 6.602357 8.652970 4.894026 3.488954 7.453213 40 H 5.116549 7.203827 2.530369 5.641519 6.201749 41 H 4.204305 4.547539 4.946232 10.732405 4.596304 42 H 7.133396 6.252673 8.281700 14.929380 7.144993 43 H 6.718445 6.108086 7.438956 14.691261 6.991582 44 H 3.263191 3.959251 4.078589 10.952978 4.120611 45 H 2.518836 4.181066 2.755398 9.197141 3.744997 46 H 5.634515 6.954928 3.005720 9.655967 6.660070 47 H 6.637031 7.922930 3.472513 10.548023 7.742513 48 H 6.093252 6.951982 4.187391 11.338407 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526769 1.506824 2.481730 17 C 7.235587 4.807744 4.826262 3.916738 4.666109 18 C 6.679406 4.390979 4.277586 3.673322 4.351212 19 C 10.347838 8.952910 8.929078 8.921614 9.276512 20 C 7.381909 5.363305 5.288546 4.937794 5.488802 21 C 8.360717 6.397266 6.525891 6.143976 6.774990 22 C 9.232000 7.472148 7.590716 7.341202 7.891815 23 C 9.231166 7.661791 7.625734 7.539918 7.941501 24 C 8.353597 6.824174 6.600953 6.600312 6.883963 25 C 7.386247 5.631950 5.349000 5.240460 5.573512 26 C 3.311770 2.515200 1.525465 2.537185 2.999012 27 C 3.726358 3.582283 2.535855 3.621214 3.663818 28 C 4.387834 4.717550 3.805882 4.764232 4.654448 29 C 4.697802 5.074805 4.347838 5.118541 5.095038 30 C 4.370283 4.385465 3.844169 4.417124 4.637818 31 C 3.680520 3.103679 2.557369 3.122409 3.617492 32 H 3.130247 4.461069 5.222074 6.632727 7.633724 33 H 1.080404 2.863027 3.589620 4.877042 5.918834 34 H 4.372600 2.656767 1.930886 2.491874 3.088194 35 H 4.918778 2.740788 2.164122 1.091901 2.153851 36 H 8.159115 5.768798 5.885698 4.952570 5.662798 37 H 8.603308 6.548628 6.813789 6.306287 7.047974 38 H 10.065415 8.330709 8.550136 8.270625 8.869496 39 H 8.601463 7.280859 6.943103 7.076739 7.226821 40 H 6.842833 5.148944 4.636361 4.618218 4.802260 41 H 4.011847 3.827207 2.732014 3.865217 3.817213 42 H 5.528080 6.121649 5.430623 6.168660 6.058338 43 H 5.016725 5.061876 4.689568 5.088413 5.348851 44 H 2.727284 1.089853 2.184439 2.817565 4.228836 45 H 3.299551 1.089373 2.176967 2.735077 4.180678 46 H 6.067406 4.219744 2.781302 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434305 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254626 5.764736 10.297672 6.772066 27 C 4.878537 7.245948 6.567123 10.543410 7.385566 28 C 6.128155 8.532917 7.915706 11.880048 8.763039 29 C 6.575906 8.988720 8.556738 12.921618 9.554520 30 C 5.869213 8.216300 7.963636 12.731316 9.095978 31 C 4.530114 6.858608 6.612029 11.486150 7.766587 32 H 6.769396 7.957506 7.055229 8.848933 7.132062 33 H 5.741949 7.651905 7.229655 11.266974 8.081214 34 H 2.453672 4.203964 3.189467 7.101991 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821020 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671892 3.401659 39 H 6.183450 5.870703 4.631868 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591382 2.147494 41 H 4.901567 7.150112 6.297527 9.789719 6.929754 42 H 7.639268 10.054106 9.632433 13.940125 10.624543 43 H 6.509126 8.770631 8.658554 13.618183 9.865808 44 H 3.392230 5.164228 5.014750 9.866618 6.127696 45 H 2.565419 3.951439 3.545406 8.112942 4.480140 46 H 2.769608 4.794693 4.199917 8.596326 5.102754 47 H 2.685560 4.465644 4.390918 9.442416 5.585121 48 H 3.436812 5.699335 5.407596 10.257415 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076680 9.033579 7.932786 6.724826 27 C 8.709872 9.618346 9.377316 8.163370 7.079394 28 C 10.090006 11.000052 10.736936 9.502252 8.441018 29 C 10.843797 11.852825 11.716164 10.536994 9.395255 30 C 10.318877 11.426599 11.451797 10.367491 9.138369 31 C 8.964748 10.095007 10.179225 9.145862 7.886334 32 H 7.897589 8.335303 8.060475 7.304316 6.809265 33 H 9.087468 10.043660 10.099959 9.205131 8.157502 34 H 5.115471 6.004641 5.847293 4.733860 3.548320 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929029 4.246047 5.260267 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272977 9.067202 8.694535 7.427781 6.444699 42 H 11.920673 12.919051 12.754171 11.554664 10.434254 43 H 11.041205 12.201033 12.310002 11.272537 10.010949 44 H 7.082604 8.235386 8.546615 7.776906 6.547519 45 H 5.411780 6.506784 6.803254 6.090277 4.907021 46 H 6.456047 7.444771 7.324451 6.170505 4.939499 47 H 6.779975 7.937462 8.092202 7.129669 5.816558 48 H 7.837405 8.941973 8.944479 7.836968 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631278 6.456301 7.219592 7.227889 33 H 3.152499 3.658023 4.063065 4.065654 3.606340 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091859 36 H 7.308862 8.321404 9.603042 10.028557 9.212132 37 H 8.334638 9.148357 10.513985 11.153659 10.504659 38 H 10.052118 10.639395 12.022769 12.845446 12.372773 39 H 8.157766 8.204710 9.491511 10.619039 10.590735 40 H 5.910532 6.148721 7.488526 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980723 4.912101 4.966476 4.032634 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319630 3.649806 4.730407 5.436796 5.220576 47 H 4.009145 4.725441 5.636449 5.960560 5.409212 48 H 2.672755 3.194924 3.929411 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990298 4.953295 0.000000 35 H 2.825547 7.126418 4.792963 3.492464 0.000000 36 H 7.857271 8.765716 8.580906 5.244060 5.209954 37 H 9.128962 8.358052 9.264615 5.643363 6.806758 38 H 11.025921 9.087122 10.880712 7.026859 8.932870 39 H 9.444501 7.352821 9.477947 5.018006 8.082225 40 H 7.134396 6.450963 7.574963 2.764740 5.631654 41 H 3.363252 5.289454 4.212901 3.180144 4.519882 42 H 3.383837 8.000954 4.830054 6.932881 6.050258 43 H 2.132238 8.015210 4.114578 6.555060 4.560112 44 H 2.794211 5.157317 2.689424 3.641586 2.568128 45 H 4.096458 4.594619 3.789563 2.556009 3.026352 46 H 4.243851 7.403121 6.244655 2.663191 3.059891 47 H 4.431888 8.588536 6.842332 3.894752 2.516294 48 H 3.073293 7.889842 5.746787 3.763165 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822781 10.110549 7.366436 5.468138 42 H 11.089902 12.235975 13.916813 11.595876 9.511468 43 H 9.717338 11.142986 13.115247 11.548798 9.243337 44 H 6.059918 7.092762 9.040063 8.291423 6.109537 45 H 4.859926 5.513384 7.323177 6.660653 4.598757 46 H 5.802608 6.887151 8.469305 6.397194 4.059782 47 H 5.352932 6.961945 8.866383 7.548833 5.158647 48 H 6.692607 8.111355 9.929697 8.104576 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965372 4.506812 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491026 6.391106 6.054257 4.763603 4.407402 47 H 4.894167 6.874337 5.987936 4.915780 4.826605 48 H 3.557146 5.135888 4.550705 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797397342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000027 -0.000001 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1520. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000142 0.000000026 -0.000000176 2 9 0.000000259 0.000000563 0.000000350 3 9 0.000000181 0.000000675 0.000000162 4 8 -0.000000072 -0.000000061 0.000000127 5 7 -0.000000057 0.000000185 0.000001081 6 7 0.000000074 -0.000000262 -0.000000119 7 7 0.000000593 0.000000307 0.000000951 8 7 -0.000000056 -0.000000046 -0.000000154 9 7 -0.000000309 -0.000001399 -0.000000437 10 6 0.000000246 -0.000000217 0.000000662 11 6 0.000000399 -0.000000688 0.000000107 12 6 0.000000330 0.000000396 0.000000422 13 6 0.000000106 0.000000173 0.000000074 14 6 0.000000028 0.000000375 -0.000000141 15 6 -0.000000093 0.000000450 -0.000000282 16 6 -0.000000058 0.000000099 -0.000000139 17 6 -0.000000135 -0.000000203 -0.000000233 18 6 -0.000000195 -0.000000247 -0.000000286 19 6 -0.000000868 -0.000000839 -0.000000967 20 6 -0.000000251 -0.000000457 -0.000000373 21 6 -0.000000259 -0.000000689 -0.000000265 22 6 -0.000000068 -0.000000928 -0.000000399 23 6 -0.000000248 -0.000000971 -0.000000343 24 6 -0.000000378 -0.000000776 -0.000000271 25 6 -0.000000160 -0.000000555 -0.000000377 26 6 0.000000113 0.000000478 0.000000065 27 6 0.000000019 0.000000474 0.000000185 28 6 0.000000250 0.000000661 0.000000182 29 6 0.000000229 0.000000854 0.000000320 30 6 0.000000257 0.000000820 0.000000394 31 6 0.000000309 0.000000548 0.000000296 32 1 0.000000231 -0.000000342 0.000000623 33 1 0.000000342 0.000000312 0.000000541 34 1 -0.000000011 0.000000069 -0.000000181 35 1 0.000000095 0.000000422 0.000000020 36 1 -0.000000195 -0.000000309 -0.000000291 37 1 -0.000000215 -0.000000617 -0.000000300 38 1 -0.000000334 -0.000000977 -0.000000466 39 1 -0.000000417 -0.000000751 -0.000000499 40 1 -0.000000289 -0.000000408 -0.000000363 41 1 0.000000060 0.000000335 0.000000051 42 1 0.000000326 0.000000987 0.000000337 43 1 0.000000333 0.000000947 0.000000433 44 1 0.000000232 0.000000170 0.000000398 45 1 0.000000043 -0.000000083 0.000000173 46 1 -0.000000110 0.000000353 -0.000000331 47 1 -0.000000110 0.000000517 -0.000000357 48 1 -0.000000023 0.000000629 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000102 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.82D-11 DEPred=-2.53D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.25604728D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Quartic linear search produced a step of -0.24935. 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 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 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-3.13152 D82 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D83 0.00777 0.00000 0.00000 -0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 -0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00207 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 0.00000 -0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 -0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.903620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927271 6.670280 2 9 0 -1.999782 10.813987 2.821643 3 9 0 2.357991 9.390868 -0.063530 4 8 0 1.085909 8.421957 4.459203 5 7 0 1.126916 11.192013 5.092789 6 7 0 2.131391 10.913707 5.954353 7 7 0 2.718907 12.602304 4.577005 8 7 0 -0.490009 7.382034 6.489534 9 7 0 3.765253 4.253755 11.995084 10 6 0 3.058257 11.782576 5.605701 11 6 0 1.499061 12.197939 4.282328 12 6 0 -0.103096 10.428073 5.111494 13 6 0 -0.055685 9.191852 4.174609 14 6 0 -1.349056 8.335756 4.370749 15 6 0 -1.361816 7.112865 3.442865 16 6 0 -1.474885 7.878247 5.800914 17 6 0 -2.192347 7.232041 8.032923 18 6 0 -0.872893 7.015631 7.765425 19 6 0 2.983655 4.723224 11.282505 20 6 0 0.122260 6.433585 8.683379 21 6 0 -0.113963 6.374930 10.060929 22 6 0 0.817847 5.813051 10.915496 23 6 0 2.013639 5.304232 10.400050 24 6 0 2.264819 5.365322 9.026984 25 6 0 1.323983 5.926372 8.180229 26 6 0 0.064275 9.651572 2.725019 27 6 0 1.173754 9.302382 1.959474 28 6 0 1.274974 9.743787 0.651903 29 6 0 0.308097 10.531839 0.054441 30 6 0 -0.803971 10.887744 0.806872 31 6 0 -0.902304 10.445328 2.112531 32 1 0 4.010754 11.832264 6.114300 33 1 0 0.857149 12.599578 3.511674 34 1 0 0.928652 7.988716 5.319977 35 1 0 -2.207875 8.968110 4.136641 36 1 0 -2.742471 7.007125 8.933762 37 1 0 -1.027074 6.786641 10.475323 38 1 0 0.628466 5.773522 11.981765 39 1 0 3.192753 4.971411 8.629076 40 1 0 1.513669 5.968941 7.114998 41 1 0 1.952163 8.688733 2.391544 42 1 0 0.426752 10.856156 -0.972138 43 1 0 -1.595479 11.502507 0.395463 44 1 0 -0.928334 11.083143 4.832844 45 1 0 -0.246562 10.104546 6.141776 46 1 0 -0.475972 6.499780 3.616258 47 1 0 -2.249465 6.504249 3.627344 48 1 0 -1.371529 7.421340 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233781 4.797092 0.000000 5 N 5.475589 3.882944 5.598865 2.841887 0.000000 6 N 5.959716 5.185597 6.211707 3.088256 1.352301 7 N 7.659718 5.342789 5.654922 4.489528 2.188467 8 N 2.551626 5.245107 7.422207 2.772580 4.368212 9 N 9.343159 12.665871 13.182582 9.018996 10.136168 10 C 7.239520 5.854307 6.192804 4.061819 2.083728 11 C 6.630862 4.036190 5.244415 3.802633 1.344331 12 C 4.115605 2.998294 5.823539 2.421511 1.448061 13 C 4.044329 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699393 3.806733 5.596523 2.956015 5.055243 16 C 1.735502 4.215465 7.167332 2.941678 4.272219 17 C 1.718857 6.326520 9.535127 4.993429 5.945020 18 C 2.540488 6.335486 8.796186 4.092158 5.346436 19 C 8.188875 11.555009 12.284578 7.989963 9.143593 20 C 3.985441 7.619117 9.500128 4.767169 6.045188 21 C 4.700884 8.698781 10.849474 6.083530 7.030396 22 C 6.073393 9.922643 11.649541 6.968641 7.933011 23 C 6.759394 10.192998 11.238580 6.773075 7.976168 24 C 6.291683 9.294140 9.942391 5.621162 7.122010 25 C 4.977408 7.978135 9.001748 4.486720 6.107216 26 C 5.270903 2.370839 3.620097 2.358619 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673409 29 C 7.831942 3.614321 2.348999 4.945557 5.146965 30 C 6.918256 2.344078 3.605030 4.794922 4.710625 31 C 5.604862 1.357647 4.059144 3.681562 3.682012 32 H 8.023388 6.928566 6.845263 4.787928 3.125689 33 H 6.819189 3.438972 5.032934 4.289832 2.133996 34 H 4.132129 4.774888 5.743795 0.976401 3.217458 35 H 2.844803 2.275914 6.218302 3.354302 4.120776 36 H 2.454510 7.238908 10.613586 6.056395 6.873028 37 H 4.424731 8.703132 11.371371 6.582754 7.281390 38 H 6.770797 10.780623 12.695100 7.988266 8.778752 39 H 7.115421 9.737782 9.787227 5.808003 7.447744 40 H 4.918456 7.365576 7.997107 3.640537 5.614212 41 H 6.570812 4.507722 2.585551 2.257605 3.774145 42 H 8.863667 4.503623 2.588884 5.988262 6.114440 43 H 7.352678 2.554187 4.505509 5.761390 5.438080 44 H 4.186789 2.294641 6.134997 3.358376 2.074482 45 H 3.531351 3.821044 6.767484 2.727203 2.041910 46 H 4.197096 4.643898 5.470884 2.616256 5.173629 47 H 3.436933 4.391508 6.571436 3.936282 5.960084 48 H 4.593332 3.476460 4.882470 3.360999 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430674 6.419200 0.000000 9 N 9.138648 11.216996 7.629185 0.000000 10 C 1.317411 1.358429 5.721549 9.899859 0.000000 11 C 2.201082 1.318472 5.658719 11.301871 2.086848 12 C 2.437045 3.602312 3.365569 10.023480 3.474633 13 C 3.303873 4.414914 2.970346 10.007207 4.296104 14 C 4.611632 5.898669 2.477256 10.047356 5.729755 15 C 5.740773 6.933434 3.180360 10.373129 6.783886 16 C 4.716226 6.434482 1.300155 8.886154 5.985923 17 C 6.047299 8.056271 2.302716 7.749961 7.359865 18 C 5.244111 7.367358 1.381575 6.857869 6.545389 19 C 8.212042 10.349576 6.489082 1.157180 9.059035 20 C 5.617445 7.852259 2.467263 5.384278 6.834025 21 C 6.519668 8.768053 3.729682 4.825832 7.691207 22 C 7.235677 9.480741 4.874560 3.504871 8.297505 23 C 7.158512 9.363072 5.087008 2.591483 8.126867 24 C 6.343772 8.507786 4.253805 3.506637 7.315454 25 C 5.520864 7.713436 2.875407 4.828102 6.628049 26 C 4.036652 4.379925 4.430531 11.347589 4.669415 27 C 4.412765 4.486474 5.193967 11.529006 4.795590 28 C 5.497103 5.065815 6.539952 12.845610 5.645961 29 C 6.187019 5.527424 7.208930 13.926422 6.320144 30 C 5.925672 5.437305 6.684401 13.786359 6.224652 31 C 4.917549 4.882555 5.358350 12.561311 5.447616 32 H 2.097936 2.150607 6.340522 9.595712 1.080922 33 H 3.229944 2.145013 6.156724 12.250636 3.146001 34 H 3.225615 5.004220 1.936111 8.158020 4.360073 35 H 5.091037 6.137952 3.317047 10.938854 6.149106 36 H 6.920462 8.950643 3.344905 7.700857 8.217626 37 H 6.888232 9.090900 4.065642 5.629527 8.084709 38 H 8.062877 10.287501 5.831201 3.485584 9.092129 39 H 6.602387 8.652996 4.894025 3.488954 7.453245 40 H 5.116579 7.203854 2.530368 5.641518 6.201780 41 H 4.204313 4.547546 4.946230 10.732395 4.596316 42 H 7.133400 6.252679 8.281698 14.929372 7.145002 43 H 6.718446 6.108090 7.438956 14.691258 6.991587 44 H 3.263190 3.959251 4.078597 10.952989 4.120610 45 H 2.518835 4.181065 2.755409 9.197153 3.744995 46 H 5.634517 6.954932 3.005709 9.655949 6.660075 47 H 6.637032 7.922931 3.472509 10.548015 7.742516 48 H 6.093250 6.951982 4.187385 11.338392 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459871 2.976360 2.526768 1.506824 2.481730 17 C 7.235578 4.807738 4.826258 3.916739 4.666113 18 C 6.679405 4.390980 4.277584 3.673321 4.351210 19 C 10.347843 8.952917 8.929076 8.921611 9.276501 20 C 7.381911 5.363310 5.288545 4.937793 5.488797 21 C 8.360711 6.397265 6.525887 6.143975 6.774987 22 C 9.231996 7.472149 7.590712 7.341200 7.891809 23 C 9.231171 7.661798 7.625733 7.539915 7.941491 24 C 8.353610 6.824188 6.600955 6.600310 6.883950 25 C 7.386260 5.631963 5.349003 5.240458 5.573500 26 C 3.311768 2.515200 1.525465 2.537184 2.999012 27 C 3.726355 3.582283 2.535855 3.621213 3.663817 28 C 4.387831 4.717549 3.805882 4.764231 4.654447 29 C 4.697799 5.074803 4.347837 5.118540 5.095038 30 C 4.370281 4.385463 3.844169 4.417124 4.637818 31 C 3.680519 3.103677 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222078 6.632730 7.633728 33 H 1.080404 2.863027 3.589616 4.877041 5.918830 34 H 4.372601 2.656772 1.930887 2.491872 3.088189 35 H 4.918779 2.740789 2.164122 1.091901 2.153851 36 H 8.159104 5.768789 5.885694 4.952570 5.662803 37 H 8.603295 6.548621 6.813783 6.306287 7.047974 38 H 10.065406 8.330706 8.550130 8.270623 8.869492 39 H 8.601483 7.280877 6.943108 7.076736 7.226805 40 H 6.842853 5.148963 4.636369 4.618215 4.802244 41 H 4.011844 3.827208 2.732014 3.865216 3.817210 42 H 5.528078 6.121648 5.430623 6.168659 6.058338 43 H 5.016724 5.061873 4.689567 5.088412 5.348852 44 H 2.727285 1.089852 2.184438 2.817565 4.228835 45 H 3.299551 1.089373 2.176968 2.735078 4.180678 46 H 6.067406 4.219746 2.781303 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245269 2.833545 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606432 5.700696 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718029 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452171 2.418936 23 C 6.320396 5.197120 4.266403 1.434304 2.792797 24 C 5.541453 4.933469 3.763015 2.452833 2.418638 25 C 4.159881 3.753804 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297668 6.772064 27 C 4.878535 7.245946 6.567120 10.543403 7.385563 28 C 6.128154 8.532914 7.915703 11.880040 8.763035 29 C 6.575905 8.988719 8.556736 12.921612 9.554517 30 C 5.869212 8.216298 7.963634 12.731312 9.095977 31 C 4.530113 6.858605 6.612027 11.486148 7.766586 32 H 6.769394 7.957489 7.055223 8.848939 7.132061 33 H 5.741948 7.651900 7.229655 11.266978 8.081217 34 H 2.453669 4.203958 3.189463 7.101987 3.792252 35 H 2.120113 4.265582 4.331562 9.799715 5.703172 36 H 3.490039 1.079229 2.204633 6.597068 2.932289 37 H 4.821021 2.742546 2.723922 4.582049 2.157934 38 H 6.859802 5.067309 4.644829 2.671891 3.401659 39 H 6.183448 5.870702 4.631868 2.673202 3.401298 40 H 3.782026 4.021512 2.685943 4.591381 2.147494 41 H 4.901566 7.150110 6.297524 9.789710 6.929749 42 H 7.639267 10.054104 9.632431 13.940118 10.624541 43 H 6.509125 8.770629 8.658553 13.618180 9.865807 44 H 3.392232 5.164225 5.014754 9.866628 6.127704 45 H 2.565419 3.951431 3.545409 8.112954 4.480149 46 H 2.769606 4.794692 4.199909 8.596308 5.102742 47 H 2.685563 4.465654 4.390920 9.442409 5.585119 48 H 3.436812 5.699340 5.407593 10.257401 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076675 9.033576 7.932786 6.724827 27 C 8.709865 9.618338 9.377310 8.163367 7.079393 28 C 10.090000 11.000044 10.736929 9.502248 8.441016 29 C 10.843792 11.852819 11.716159 10.536992 9.395253 30 C 10.318874 11.426595 11.451794 10.367490 9.138369 31 C 8.964745 10.095004 10.179223 9.145862 7.886335 32 H 7.897573 8.335290 8.060479 7.304338 6.809285 33 H 9.087466 10.043658 10.099964 9.205142 8.157513 34 H 5.115464 6.004634 5.847289 4.733861 3.548322 35 H 6.797516 8.066118 8.394967 7.543243 6.170639 36 H 2.929032 4.246050 5.260268 5.270404 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272969 9.067192 8.694527 7.427777 6.444697 42 H 11.920668 12.919044 12.754166 11.554661 10.434252 43 H 11.041203 12.201030 12.310000 11.272537 10.010950 44 H 7.082608 8.235391 8.546625 7.776921 6.547534 45 H 5.411781 6.506788 6.803266 6.090296 4.907040 46 H 6.456037 7.444759 7.324434 6.170485 4.939480 47 H 6.779978 7.937462 8.092196 7.129658 5.816548 48 H 7.837401 8.941965 8.944467 7.836953 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631292 6.456315 7.219603 7.227897 33 H 3.152493 3.658013 4.063054 4.065644 3.606334 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760881 4.035741 4.987515 5.043780 4.091858 36 H 7.308859 8.321401 9.603040 10.028555 9.212129 37 H 8.334632 9.148349 10.513977 11.153653 10.504654 38 H 10.052111 10.639385 12.022760 12.845438 12.372768 39 H 8.157767 8.204709 9.491508 10.619038 10.590735 40 H 5.910536 6.148724 7.488527 8.492639 8.328177 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980720 4.912097 4.966471 4.032628 45 H 3.460641 4.489144 5.708233 6.127469 5.420821 46 H 3.319633 3.649809 4.730411 5.436801 5.220580 47 H 4.009143 4.725439 5.636446 5.960557 5.409209 48 H 2.672752 3.194917 3.929405 4.240292 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990307 4.953294 0.000000 35 H 2.825546 7.126420 4.792965 3.492463 0.000000 36 H 7.857268 8.765693 8.580899 5.244055 5.209955 37 H 9.128957 8.358023 9.264607 5.643354 6.806760 38 H 11.025916 9.087099 10.880707 7.026850 8.932872 39 H 9.444502 7.352858 9.477963 5.018009 8.082224 40 H 7.134399 6.450998 7.574979 2.764749 5.631653 41 H 3.363251 5.289471 4.212892 3.180144 4.519882 42 H 3.383837 8.000967 4.830045 6.932880 6.050256 43 H 2.132238 8.015216 4.114574 6.555059 4.560111 44 H 2.794206 5.157315 2.689426 3.641589 2.568129 45 H 4.096456 4.594616 3.789564 2.556017 3.026351 46 H 4.243855 7.403128 6.244652 2.663185 3.059891 47 H 4.431885 8.588541 6.842329 3.894750 2.516292 48 H 3.073293 7.889845 5.746780 3.763157 2.474103 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822771 10.110538 7.366434 5.468141 42 H 11.089900 12.235969 13.916805 11.595874 9.511469 43 H 9.717336 11.142983 13.115243 11.548799 9.243339 44 H 6.059913 7.092760 9.040065 8.291441 6.109555 45 H 4.859915 5.513377 7.323177 6.660677 4.598783 46 H 5.802609 6.887146 8.469294 6.397171 4.059760 47 H 5.352944 6.961954 8.866386 7.548817 5.158630 48 H 6.692613 8.111355 9.929692 8.104557 5.718488 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965366 4.506806 0.000000 45 H 4.571997 7.185127 6.065805 1.770810 0.000000 46 H 3.491028 6.391111 6.054262 4.763604 4.407404 47 H 4.894165 6.874334 5.987933 4.915779 4.826607 48 H 3.557138 5.135886 4.550707 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799673709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2227 1129. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000069 0.000000041 -0.000000137 2 9 0.000000192 0.000000594 0.000000327 3 9 0.000000132 0.000000701 0.000000212 4 8 0.000000062 0.000000120 0.000000075 5 7 0.000000137 0.000000122 0.000000258 6 7 0.000000351 -0.000000276 0.000000795 7 7 0.000000047 -0.000000279 0.000000673 8 7 -0.000000063 0.000000057 -0.000000286 9 7 -0.000000474 -0.000001318 -0.000000574 10 6 0.000000398 -0.000000146 0.000000423 11 6 0.000000472 0.000000373 0.000000449 12 6 0.000000102 0.000000021 0.000000167 13 6 0.000000038 0.000000042 0.000000171 14 6 0.000000044 0.000000298 -0.000000038 15 6 -0.000000182 0.000000415 -0.000000290 16 6 -0.000000120 0.000000103 -0.000000157 17 6 -0.000000189 -0.000000220 -0.000000256 18 6 -0.000000248 -0.000000291 -0.000000156 19 6 -0.000000396 -0.000001105 -0.000000546 20 6 -0.000000269 -0.000000451 -0.000000309 21 6 -0.000000251 -0.000000595 -0.000000276 22 6 -0.000000478 -0.000000868 -0.000000373 23 6 -0.000000298 -0.000000948 -0.000000403 24 6 -0.000000279 -0.000000668 -0.000000551 25 6 -0.000000203 -0.000000593 -0.000000457 26 6 0.000000125 0.000000476 0.000000129 27 6 0.000000178 0.000000434 0.000000047 28 6 0.000000222 0.000000705 0.000000102 29 6 0.000000245 0.000000796 0.000000360 30 6 0.000000316 0.000000818 0.000000315 31 6 0.000000187 0.000000682 0.000000153 32 1 0.000000254 -0.000000462 0.000000572 33 1 0.000000415 0.000000254 0.000000787 34 1 -0.000000049 0.000000049 -0.000000119 35 1 0.000000124 0.000000438 0.000000079 36 1 -0.000000183 -0.000000295 -0.000000299 37 1 -0.000000222 -0.000000710 -0.000000306 38 1 -0.000000370 -0.000001062 -0.000000407 39 1 -0.000000318 -0.000000713 -0.000000503 40 1 -0.000000224 -0.000000336 -0.000000350 41 1 0.000000070 0.000000346 0.000000084 42 1 0.000000327 0.000000983 0.000000379 43 1 0.000000342 0.000000934 0.000000451 44 1 0.000000244 0.000000226 0.000000473 45 1 0.000000082 -0.000000165 0.000000231 46 1 -0.000000098 0.000000355 -0.000000351 47 1 -0.000000083 0.000000520 -0.000000346 48 1 -0.000000041 0.000000597 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000419 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 0.000000070 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.55D-13 DEPred=-1.90D-11 R=-2.39D-02 Trust test=-2.39D-02 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.47149332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92579 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00001 -0.00001 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000014 0.000004 NO Predicted change in Energy=-1.030823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927257 6.670275 2 9 0 -1.999780 10.813992 2.821649 3 9 0 2.357982 9.390868 -0.063537 4 8 0 1.085912 8.421954 4.459200 5 7 0 1.126923 11.192013 5.092785 6 7 0 2.131409 10.913702 5.954336 7 7 0 2.718908 12.602307 4.576990 8 7 0 -0.490006 7.382039 6.489537 9 7 0 3.765242 4.253755 11.995099 10 6 0 3.058272 11.782572 5.605676 11 6 0 1.499058 12.197945 4.282327 12 6 0 -0.103087 10.428071 5.111496 13 6 0 -0.055681 9.191852 4.174609 14 6 0 -1.349054 8.335758 4.370751 15 6 0 -1.361819 7.112869 3.442864 16 6 0 -1.474882 7.878246 5.800914 17 6 0 -2.192349 7.232028 8.032919 18 6 0 -0.872892 7.015628 7.765426 19 6 0 2.983647 4.723225 11.282518 20 6 0 0.122259 6.433585 8.683382 21 6 0 -0.113974 6.374916 10.060930 22 6 0 0.817833 5.813037 10.915500 23 6 0 2.013634 5.304233 10.400060 24 6 0 2.264826 5.365340 9.026996 25 6 0 1.323992 5.926389 8.180238 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173752 9.302383 1.959470 28 6 0 1.274968 9.743787 0.651899 29 6 0 0.308090 10.531841 0.054440 30 6 0 -0.803975 10.887748 0.806875 31 6 0 -0.902305 10.445332 2.112533 32 1 0 4.010776 11.832255 6.114263 33 1 0 0.857136 12.599590 3.511684 34 1 0 0.928658 7.988718 5.319976 35 1 0 -2.207871 8.968115 4.136646 36 1 0 -2.742475 7.007105 8.933755 37 1 0 -1.027093 6.786612 10.475320 38 1 0 0.628443 5.773494 11.981767 39 1 0 3.192768 4.971441 8.629092 40 1 0 1.513687 5.968969 7.115010 41 1 0 1.952161 8.688732 2.391538 42 1 0 0.426744 10.856158 -0.972139 43 1 0 -1.595482 11.502512 0.395468 44 1 0 -0.928328 11.083140 4.832856 45 1 0 -0.246545 10.104540 6.141779 46 1 0 -0.475973 6.499784 3.616250 47 1 0 -2.249466 6.504252 3.627348 48 1 0 -1.371539 7.421346 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797093 0.000000 5 N 5.475604 3.882941 5.598865 2.841890 0.000000 6 N 5.959739 5.185595 6.211695 3.088253 1.352301 7 N 7.659733 5.342780 5.654918 4.489532 2.188467 8 N 2.551626 5.245105 7.422211 2.772582 4.368212 9 N 9.343159 12.665874 13.182603 9.019007 10.136177 10 C 7.239541 5.854301 6.192789 4.061818 2.083729 11 C 6.630873 4.036183 5.244422 3.802641 1.344332 12 C 4.115617 2.998296 5.823541 2.421511 1.448062 13 C 4.044334 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699384 3.806732 5.596521 2.956016 5.055244 16 C 1.735502 4.215465 7.167333 2.941680 4.272223 17 C 1.718857 6.326522 9.535130 4.993434 5.945034 18 C 2.540488 6.335485 8.796191 4.092163 5.346444 19 C 8.188875 11.555011 12.284596 7.989973 9.143600 20 C 3.985441 7.619116 9.500136 4.767175 6.045194 21 C 4.700883 8.698784 10.849487 6.083541 7.030413 22 C 6.073392 9.922647 11.649557 6.968653 7.933028 23 C 6.759393 10.193000 11.238595 6.773084 7.976175 24 C 6.291684 9.294138 9.942401 5.621165 7.122005 25 C 4.977409 7.978133 9.001754 4.486720 6.107209 26 C 5.270906 2.370839 3.620097 2.358620 3.018028 27 C 6.426840 3.619339 2.345802 2.651701 3.659312 28 C 7.588977 4.071502 1.345110 4.034665 4.673408 29 C 7.831942 3.614321 2.348999 4.945557 5.146964 30 C 6.918257 2.344078 3.605030 4.794923 4.710623 31 C 5.604865 1.357647 4.059144 3.681563 3.682010 32 H 8.023413 6.928560 6.845240 4.787923 3.125689 33 H 6.819194 3.438965 5.032956 4.289845 2.133997 34 H 4.132135 4.774888 5.743797 0.976401 3.217456 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238911 10.613588 6.056401 6.873045 37 H 4.424729 8.703137 11.371385 6.582768 7.281416 38 H 6.770795 10.780628 12.695119 7.988281 8.778775 39 H 7.115423 9.737779 9.787237 5.808002 7.447731 40 H 4.918459 7.365572 7.997109 3.640530 5.614193 41 H 6.570814 4.507722 2.585552 2.257606 3.774146 42 H 8.863667 4.503623 2.588884 5.988263 6.114439 43 H 7.352678 2.554186 4.505509 5.761391 5.438078 44 H 4.186794 2.294646 6.135005 3.358376 2.074482 45 H 3.531368 3.821049 6.767484 2.727198 2.041911 46 H 4.197092 4.643895 5.470878 2.616255 5.173630 47 H 3.436918 4.391509 6.571435 3.936281 5.960085 48 H 4.593322 3.476458 4.882472 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138661 11.217017 7.629188 0.000000 10 C 1.317411 1.358429 5.721553 9.899880 0.000000 11 C 2.201082 1.318472 5.658719 11.301885 2.086848 12 C 2.437045 3.602312 3.365563 10.023479 3.474633 13 C 3.303871 4.414913 2.970346 10.007214 4.296102 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933433 3.180366 10.373139 6.783885 16 C 4.716234 6.434486 1.300155 8.886156 5.985930 17 C 6.047323 8.056288 2.302716 7.749960 7.359889 18 C 5.244126 7.367369 1.381575 6.857869 6.545405 19 C 8.212054 10.349595 6.489084 1.157180 9.059055 20 C 5.617457 7.852271 2.467264 5.384278 6.834040 21 C 6.519697 8.768079 3.729684 4.825832 7.691240 22 C 7.235705 9.480769 4.874562 3.504870 8.297539 23 C 7.158525 9.363089 5.087010 2.591483 8.126885 24 C 6.343766 8.507787 4.253807 3.506637 7.315453 25 C 5.520857 7.713434 2.875409 4.828102 6.628045 26 C 4.036645 4.379920 4.430532 11.347599 4.669407 27 C 4.412756 4.486470 5.193970 11.529021 4.795579 28 C 5.497093 5.065810 6.539955 12.845626 5.645948 29 C 6.187009 5.527416 7.208931 13.926436 6.320131 30 C 5.925665 5.437295 6.684401 13.786369 6.224641 31 C 4.917544 4.882547 5.358350 12.561318 5.447607 32 H 2.097935 2.150607 6.340527 9.595738 1.080922 33 H 3.229944 2.145012 6.156723 12.250649 3.146001 34 H 3.225609 5.004220 1.936115 8.158029 4.360070 35 H 5.091037 6.137948 3.317046 10.938855 6.149104 36 H 6.920491 8.950664 3.344906 7.700854 8.217655 37 H 6.888273 9.090936 4.065644 5.629527 8.084754 38 H 8.062913 10.287539 5.831203 3.485584 9.092174 39 H 6.602368 8.652987 4.894027 3.488954 7.453230 40 H 5.116554 7.203837 2.530369 5.641518 6.201758 41 H 4.204302 4.547545 4.946234 10.732413 4.596305 42 H 7.133390 6.252670 8.281700 14.929386 7.144987 43 H 6.718439 6.108079 7.438955 14.691266 6.991575 44 H 3.263192 3.959251 4.078586 10.952983 4.120611 45 H 2.518838 4.181066 2.755398 9.197145 3.744998 46 H 5.634515 6.954931 3.005720 9.655966 6.660072 47 H 6.637032 7.922931 3.472512 10.548019 7.742514 48 H 6.093250 6.951982 4.187391 11.338406 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526769 1.506824 2.481731 17 C 7.235590 4.807745 4.826263 3.916739 4.666110 18 C 6.679411 4.390980 4.277587 3.673322 4.351212 19 C 10.347856 8.952916 8.929082 8.921615 9.276510 20 C 7.381918 5.363308 5.288548 4.937795 5.488802 21 C 8.360730 6.397271 6.525895 6.143978 6.774990 22 C 9.232016 7.472154 7.590720 7.341203 7.891814 23 C 9.231182 7.661796 7.625738 7.539919 7.941500 24 C 8.353609 6.824178 6.600955 6.600313 6.883963 25 C 7.386256 5.631951 5.349001 5.240461 5.573511 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663816 28 C 4.387837 4.717551 3.805883 4.764231 4.654446 29 C 4.697801 5.074806 4.347838 5.118540 5.095036 30 C 4.370279 4.385466 3.844169 4.417123 4.637816 31 C 3.680516 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222074 6.632729 7.633724 33 H 1.080404 2.863027 3.589622 4.877042 5.918835 34 H 4.372604 2.656766 1.930886 2.491874 3.088195 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159118 5.768799 5.885699 4.952570 5.662798 37 H 8.603321 6.548634 6.813793 6.306289 7.047973 38 H 10.065432 8.330717 8.550141 8.270626 8.869494 39 H 8.601476 7.280862 6.943105 7.076739 7.226821 40 H 6.842839 5.148943 4.636361 4.618218 4.802260 41 H 4.011853 3.827208 2.732014 3.865216 3.817211 42 H 5.528079 6.121650 5.430623 6.168658 6.058335 43 H 5.016719 5.061876 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735079 4.180678 46 H 6.067408 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159883 3.753805 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764738 10.297677 6.772069 27 C 4.878537 7.245949 6.567124 10.543416 7.385569 28 C 6.128155 8.532917 7.915707 11.880054 8.763042 29 C 6.575905 8.988720 8.556739 12.921624 9.554522 30 C 5.869212 8.216299 7.963636 12.731320 9.095980 31 C 4.530113 6.858607 6.612029 11.486154 7.766588 32 H 6.769402 7.957517 7.055242 8.848964 7.132080 33 H 5.741949 7.651905 7.229658 11.266989 8.081221 34 H 2.453673 4.203965 3.189469 7.101995 3.792258 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021515 2.685945 4.591381 2.147494 41 H 4.901567 7.150114 6.297529 9.789726 6.929757 42 H 7.639267 10.054105 9.632433 13.940131 10.624545 43 H 6.509124 8.770629 8.658553 13.618187 9.865808 44 H 3.392226 5.164224 5.014747 9.866621 6.127695 45 H 2.565420 3.951441 3.545408 8.112946 4.480142 46 H 2.769609 4.794693 4.199917 8.596325 5.102754 47 H 2.685560 4.465644 4.390917 9.442412 5.585119 48 H 3.436812 5.699336 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036408 9.076684 9.033583 7.932789 6.724828 27 C 8.709877 9.618351 9.377321 8.163374 7.079397 28 C 10.090011 11.000058 10.736941 9.502256 8.441021 29 C 10.843800 11.852830 11.716169 10.536998 9.395257 30 C 10.318880 11.426603 11.451801 10.367493 9.138370 31 C 8.964751 10.095011 10.179228 9.145864 7.886335 32 H 7.897613 8.335332 8.060502 7.304338 6.809282 33 H 9.087478 10.043672 10.099973 9.205142 8.157510 34 H 5.115475 6.004645 5.847297 4.733863 3.548322 35 H 6.797516 8.066118 8.394968 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067208 8.694541 7.427786 6.444703 42 H 11.920676 12.919055 12.754176 11.554668 10.434256 43 H 11.041207 12.201036 12.310005 11.272539 10.010950 44 H 7.082606 8.235388 8.546617 7.776907 6.547518 45 H 5.411785 6.506790 6.803257 6.090277 4.907020 46 H 6.456046 7.444770 7.324449 6.170504 4.939498 47 H 6.779972 7.937459 8.092199 7.129667 5.816557 48 H 7.837405 8.941972 8.944479 7.836968 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640675 5.631275 6.456296 7.219585 7.227882 33 H 3.152503 3.658031 4.063073 4.065658 3.606339 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334642 9.148362 10.513989 11.153663 10.504662 38 H 10.052123 10.639401 12.022776 12.845452 12.372778 39 H 8.157769 8.204715 9.491515 10.619043 10.590737 40 H 5.910532 6.148723 7.488527 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966480 4.032637 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009143 4.725439 5.636446 5.960557 5.409210 48 H 2.672754 3.194921 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486582 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990302 4.953300 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857270 8.765729 8.580906 5.244062 5.209954 37 H 9.128965 8.358077 9.264624 5.643367 6.806760 38 H 11.025925 9.087154 10.880726 7.026863 8.932872 39 H 9.444503 7.352841 9.477959 5.018008 8.082226 40 H 7.134396 6.450974 7.574969 2.764741 5.631654 41 H 3.363251 5.289453 4.212911 3.180146 4.519881 42 H 3.383837 8.000946 4.830058 6.932881 6.050255 43 H 2.132238 8.015202 4.114574 6.555060 4.560110 44 H 2.794214 5.157318 2.689424 3.641583 2.568125 45 H 4.096459 4.594620 3.789563 2.556005 3.026354 46 H 4.243850 7.403123 6.244658 2.663193 3.059891 47 H 4.431886 8.588538 6.842332 3.894753 2.516294 48 H 3.073292 7.889841 5.746788 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822786 10.110556 7.366440 5.468140 42 H 11.089901 12.235979 13.916819 11.595880 9.511469 43 H 9.717336 11.142988 13.115251 11.548800 9.243337 44 H 6.059914 7.092764 9.040067 8.291423 6.109534 45 H 4.859928 5.513391 7.323184 6.660653 4.598754 46 H 5.802608 6.887151 8.469304 6.397193 4.059783 47 H 5.352931 6.961942 8.866379 7.548832 5.158647 48 H 6.692607 8.111355 9.929697 8.104576 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471067 5.965376 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770809 0.000000 46 H 3.491024 6.391104 6.054256 4.763601 4.407402 47 H 4.894165 6.874334 5.987934 4.915777 4.826606 48 H 3.557143 5.135885 4.550704 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792638331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2947 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000043 0.000000143 -0.000000169 2 9 0.000000272 0.000000586 0.000000294 3 9 0.000000215 0.000000688 0.000000147 4 8 0.000000027 0.000000133 -0.000000112 5 7 0.000000276 0.000000058 0.000000689 6 7 0.000000046 -0.000000231 0.000000114 7 7 0.000000516 0.000000179 0.000000674 8 7 -0.000000160 -0.000000211 -0.000000110 9 7 -0.000000548 -0.000001219 -0.000000706 10 6 0.000000119 -0.000000305 0.000000677 11 6 0.000000313 -0.000000327 0.000000581 12 6 0.000000178 0.000000083 0.000000281 13 6 0.000000073 0.000000382 -0.000000037 14 6 0.000000006 0.000000278 -0.000000049 15 6 -0.000000012 0.000000500 -0.000000232 16 6 -0.000000007 0.000000034 -0.000000111 17 6 -0.000000144 -0.000000238 -0.000000267 18 6 -0.000000051 -0.000000180 -0.000000325 19 6 -0.000000187 -0.000001285 -0.000000278 20 6 -0.000000197 -0.000000546 -0.000000353 21 6 -0.000000239 -0.000000668 -0.000000421 22 6 -0.000000340 -0.000000818 -0.000000422 23 6 -0.000000475 -0.000000824 -0.000000596 24 6 -0.000000360 -0.000000760 -0.000000503 25 6 -0.000000415 -0.000000463 -0.000000330 26 6 0.000000146 0.000000404 0.000000240 27 6 0.000000071 0.000000493 0.000000234 28 6 0.000000158 0.000000637 0.000000295 29 6 0.000000303 0.000000881 0.000000270 30 6 0.000000244 0.000000808 0.000000367 31 6 0.000000255 0.000000570 0.000000403 32 1 0.000000266 -0.000000335 0.000000611 33 1 0.000000333 0.000000269 0.000000557 34 1 -0.000000039 -0.000000117 -0.000000010 35 1 0.000000029 0.000000448 -0.000000011 36 1 -0.000000199 -0.000000253 -0.000000286 37 1 -0.000000228 -0.000000609 -0.000000274 38 1 -0.000000316 -0.000001003 -0.000000401 39 1 -0.000000355 -0.000000754 -0.000000487 40 1 -0.000000245 -0.000000369 -0.000000388 41 1 0.000000078 0.000000342 0.000000029 42 1 0.000000295 0.000000995 0.000000347 43 1 0.000000334 0.000000941 0.000000391 44 1 0.000000219 0.000000259 0.000000326 45 1 0.000000148 -0.000000047 0.000000212 46 1 -0.000000156 0.000000363 -0.000000318 47 1 -0.000000167 0.000000459 -0.000000361 48 1 -0.000000038 0.000000630 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000419 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 0.000000091 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= 2.18D-11 DEPred=-1.03D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00278 0.00378 0.00425 0.00735 0.00819 Eigenvalues --- 0.01043 0.01173 0.01268 0.01652 0.01657 Eigenvalues --- 0.01834 0.01954 0.02028 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02248 0.02263 0.02270 0.02274 Eigenvalues --- 0.02293 0.02302 0.02345 0.02398 0.02518 Eigenvalues --- 0.02602 0.02875 0.02940 0.03287 0.04518 Eigenvalues --- 0.04786 0.05064 0.05143 0.05464 0.05517 Eigenvalues --- 0.05622 0.05866 0.06099 0.06732 0.07007 Eigenvalues --- 0.07754 0.08446 0.08770 0.09510 0.12569 Eigenvalues --- 0.14929 0.15570 0.15797 0.15921 0.15981 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16039 0.16048 0.16341 0.17558 0.18125 Eigenvalues --- 0.19168 0.19438 0.21242 0.22007 0.22118 Eigenvalues --- 0.22872 0.23132 0.23489 0.23635 0.23885 Eigenvalues --- 0.24155 0.24608 0.24902 0.24978 0.25097 Eigenvalues --- 0.25155 0.25719 0.26183 0.26418 0.26951 Eigenvalues --- 0.28688 0.29527 0.30190 0.30477 0.31921 Eigenvalues --- 0.33293 0.33429 0.34318 0.34594 0.34692 Eigenvalues --- 0.34748 0.34982 0.35041 0.35474 0.35530 Eigenvalues --- 0.35555 0.35573 0.35604 0.35616 0.35813 Eigenvalues --- 0.35996 0.36031 0.36278 0.36496 0.38744 Eigenvalues --- 0.39391 0.40309 0.41107 0.42551 0.42858 Eigenvalues --- 0.43409 0.43621 0.46089 0.46272 0.46605 Eigenvalues --- 0.47218 0.47412 0.47737 0.47972 0.48360 Eigenvalues --- 0.48552 0.49497 0.50559 0.51384 0.52578 Eigenvalues --- 0.52971 0.53831 0.55588 0.57650 0.60599 Eigenvalues --- 0.65348 0.67000 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.49062767D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77541465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 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D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.412737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927266 6.670277 2 9 0 -1.999787 10.813983 2.821638 3 9 0 2.357991 9.390873 -0.063530 4 8 0 1.085909 8.421962 4.459203 5 7 0 1.126911 11.192010 5.092799 6 7 0 2.131371 10.913710 5.954383 7 7 0 2.718915 12.602290 4.577026 8 7 0 -0.490008 7.382032 6.489529 9 7 0 3.765259 4.253762 11.995081 10 6 0 3.058246 11.782573 5.605737 11 6 0 1.499073 12.197925 4.282332 12 6 0 -0.103103 10.428074 5.111491 13 6 0 -0.055687 9.191853 4.174607 14 6 0 -1.349057 8.335754 4.370746 15 6 0 -1.361816 7.112866 3.442859 16 6 0 -1.474885 7.878243 5.800909 17 6 0 -2.192345 7.232037 8.032919 18 6 0 -0.872890 7.015630 7.765421 19 6 0 2.983660 4.723230 11.282502 20 6 0 0.122263 6.433586 8.683375 21 6 0 -0.113947 6.374959 10.060928 22 6 0 0.817863 5.813081 10.915495 23 6 0 2.013643 5.304236 10.400046 24 6 0 2.264811 5.365300 9.026977 25 6 0 1.323974 5.926349 8.180221 26 6 0 0.064273 9.651573 2.725017 27 6 0 1.173753 9.302385 1.959473 28 6 0 1.274973 9.743790 0.651902 29 6 0 0.308095 10.531841 0.054439 30 6 0 -0.803974 10.887744 0.806870 31 6 0 -0.902307 10.445328 2.112528 32 1 0 4.010734 11.832263 6.114351 33 1 0 0.857175 12.599558 3.511663 34 1 0 0.928652 7.988719 5.319975 35 1 0 -2.207876 8.968108 4.136639 36 1 0 -2.742467 7.007120 8.933759 37 1 0 -1.027048 6.786690 10.475324 38 1 0 0.628493 5.773572 11.981767 39 1 0 3.192736 4.971369 8.629066 40 1 0 1.513651 5.968898 7.114988 41 1 0 1.952163 8.688737 2.391543 42 1 0 0.426751 10.856158 -0.972140 43 1 0 -1.595482 11.502505 0.395459 44 1 0 -0.928337 11.083146 4.832836 45 1 0 -0.246578 10.104547 6.141772 46 1 0 -0.475968 6.499784 3.616248 47 1 0 -2.249461 6.504245 3.627341 48 1 0 -1.371533 7.421343 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651215 4.233781 4.797092 0.000000 5 N 5.475583 3.882952 5.598874 2.841882 0.000000 6 N 5.959699 5.185605 6.211736 3.088262 1.352301 7 N 7.659712 5.342805 5.654929 4.489514 2.188467 8 N 2.551626 5.245107 7.422205 2.772579 4.368205 9 N 9.343158 12.665871 13.182580 9.018994 10.136156 10 C 7.239505 5.854320 6.192832 4.061817 2.083728 11 C 6.630862 4.036204 5.244407 3.802615 1.344331 12 C 4.115603 2.998293 5.823540 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848373 15 C 3.699393 3.806730 5.596521 2.956018 5.055243 16 C 1.735502 4.215465 7.167331 2.941678 4.272214 17 C 1.718857 6.326521 9.535125 4.993427 5.945010 18 C 2.540487 6.335485 8.796184 4.092156 5.346425 19 C 8.188875 11.555009 12.284576 7.989962 9.143580 20 C 3.985441 7.619116 9.500125 4.767167 6.045176 21 C 4.700884 8.698772 10.849464 6.083518 7.030363 22 C 6.073394 9.922636 11.649532 6.968631 7.932981 23 C 6.759393 10.192998 11.238577 6.773074 7.976155 24 C 6.291681 9.294147 9.942396 5.621170 7.122017 25 C 4.977406 7.978143 9.001753 4.486729 6.107225 26 C 5.270903 2.370839 3.620097 2.358619 3.018036 27 C 6.426837 3.619339 2.345802 2.651700 3.659319 28 C 7.588976 4.071502 1.345110 4.034664 4.673418 29 C 7.831942 3.614321 2.348999 4.945557 5.146976 30 C 6.918257 2.344078 3.605030 4.794922 4.710636 31 C 5.604863 1.357647 4.059144 3.681562 3.682021 32 H 8.023369 6.928580 6.845302 4.787930 3.125689 33 H 6.819197 3.438989 5.032903 4.289809 2.133996 34 H 4.132128 4.774888 5.743795 0.976401 3.217451 35 H 2.844803 2.275914 6.218303 3.354302 4.120775 36 H 2.454511 7.238909 10.613584 6.056393 6.873017 37 H 4.424732 8.703115 11.371354 6.582735 7.281342 38 H 6.770798 10.780610 12.695086 7.988252 8.778711 39 H 7.115420 9.737795 9.787239 5.808018 7.447764 40 H 4.918453 7.365592 7.997121 3.640561 5.614242 41 H 6.570811 4.507722 2.585551 2.257605 3.774150 42 H 8.863668 4.503623 2.588884 5.988262 6.114451 43 H 7.352679 2.554187 4.505509 5.761390 5.438091 44 H 4.186796 2.294639 6.134993 3.358376 2.074482 45 H 3.531341 3.821038 6.767487 2.727206 2.041909 46 H 4.197100 4.643893 5.470876 2.616258 5.173627 47 H 3.436933 4.391507 6.571435 3.936283 5.960083 48 H 4.593331 3.476455 4.882472 3.361005 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430661 6.419186 0.000000 9 N 9.138628 11.216965 7.629185 0.000000 10 C 1.317411 1.358429 5.721534 9.899827 0.000000 11 C 2.201082 1.318472 5.658709 11.301850 2.086848 12 C 2.437044 3.602312 3.365569 10.023481 3.474633 13 C 3.303879 4.414911 2.970346 10.007207 4.296107 14 C 4.611631 5.898667 2.477256 10.047356 5.729753 15 C 5.740777 6.933432 3.180361 10.373132 6.783889 16 C 4.716216 6.434475 1.300155 8.886153 5.985913 17 C 6.047276 8.056257 2.302716 7.749960 7.359843 18 C 5.244090 7.367340 1.381575 6.857868 6.545365 19 C 8.212022 10.349546 6.489082 1.157180 9.059004 20 C 5.617422 7.852236 2.467263 5.384278 6.833997 21 C 6.519619 8.768007 3.729679 4.825833 7.691152 22 C 7.235631 9.480694 4.874558 3.504871 8.297450 23 C 7.158491 9.363043 5.087008 2.591484 8.126835 24 C 6.343776 8.507779 4.253807 3.506637 7.315450 25 C 5.520872 7.713435 2.875411 4.828102 6.628049 26 C 4.036668 4.379931 4.430530 11.347588 4.669430 27 C 4.412789 4.486478 5.193965 11.529004 4.795611 28 C 5.497129 5.065825 6.539950 12.845608 5.645987 29 C 6.187043 5.527441 7.208929 13.926420 6.320171 30 C 5.925691 5.437324 6.684401 13.786358 6.224675 31 C 4.917564 4.882570 5.358350 12.561310 5.447634 32 H 2.097936 2.150607 6.340504 9.595671 1.080922 33 H 3.229944 2.145013 6.156717 12.250618 3.146001 34 H 3.225613 5.004204 1.936109 8.158019 4.360064 35 H 5.091034 6.137955 3.317047 10.938853 6.149105 36 H 6.920436 8.950628 3.344905 7.700855 8.217600 37 H 6.888164 9.090839 4.065636 5.629528 8.084636 38 H 8.062818 10.287441 5.831198 3.485585 9.092060 39 H 6.602412 8.653005 4.894029 3.488953 7.453261 40 H 5.116615 7.203874 2.530375 5.641518 6.201808 41 H 4.204337 4.547543 4.946227 10.732393 4.596334 42 H 7.133425 6.252698 8.281697 14.929370 7.145031 43 H 6.718463 6.108113 7.438956 14.691257 6.991610 44 H 3.263187 3.959253 4.078604 10.952994 4.120609 45 H 2.518830 4.181065 2.755409 9.197159 3.744992 46 H 5.634522 6.954923 3.005712 9.655955 6.660075 47 H 6.637032 7.922929 3.472508 10.548014 7.742515 48 H 6.093261 6.951986 4.187386 11.338397 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894678 3.919094 2.561955 1.535120 0.000000 16 C 5.459868 2.976360 2.526767 1.506824 2.481731 17 C 7.235572 4.807736 4.826257 3.916739 4.666115 18 C 6.679394 4.390979 4.277583 3.673321 4.351212 19 C 10.347823 8.952918 8.929076 8.921611 9.276504 20 C 7.381896 5.363309 5.288544 4.937793 5.488799 21 C 8.360678 6.397248 6.525876 6.143972 6.774992 22 C 9.231963 7.472135 7.590703 7.341197 7.891814 23 C 9.231152 7.661798 7.625733 7.539915 7.941493 24 C 8.353609 6.824202 6.600963 6.600313 6.883950 25 C 7.386262 5.631979 5.349013 5.240461 5.573499 26 C 3.311766 2.515200 1.525465 2.537184 2.999010 27 C 3.726347 3.582284 2.535855 3.621213 3.663815 28 C 4.387827 4.717550 3.805882 4.764231 4.654445 29 C 4.697803 5.074804 4.347837 5.118540 5.095036 30 C 4.370291 4.385463 3.844169 4.417123 4.637816 31 C 3.680527 3.103676 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222083 6.632729 7.633733 33 H 1.080404 2.863028 3.589605 4.877039 5.918822 34 H 4.372585 2.656772 1.930887 2.491872 3.088191 35 H 4.918782 2.740786 2.164121 1.091901 2.153851 36 H 8.159099 5.768787 5.885693 4.952571 5.662805 37 H 8.603249 6.548591 6.813764 6.306280 7.047979 38 H 10.065362 8.330685 8.550117 8.270619 8.869498 39 H 8.601494 7.280901 6.943122 7.076741 7.226804 40 H 6.842874 5.148995 4.636389 4.618222 4.802239 41 H 4.011830 3.827210 2.732014 3.865215 3.817209 42 H 5.528082 6.121648 5.430622 6.168659 6.058335 43 H 5.016739 5.061873 4.689567 5.088412 5.348849 44 H 2.727289 1.089853 2.184439 2.817569 4.228837 45 H 3.299553 1.089373 2.176968 2.735073 4.180675 46 H 6.067394 4.219745 2.781302 2.168487 1.091173 47 H 6.848249 4.712323 3.512176 2.172051 1.091955 48 H 5.883343 4.245269 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320395 5.197118 4.266403 1.434305 2.792796 24 C 5.541454 4.933466 3.763014 2.452834 2.418638 25 C 4.159883 3.753800 2.486927 3.718360 1.398056 26 C 3.869731 6.254623 5.764733 10.297667 6.772063 27 C 4.878535 7.245944 6.567118 10.543401 7.385560 28 C 6.128153 8.532913 7.915701 11.880038 8.763033 29 C 6.575905 8.988718 8.556735 12.921610 9.554515 30 C 5.869212 8.216298 7.963633 12.731311 9.095976 31 C 4.530113 6.858605 6.612027 11.486147 7.766585 32 H 6.769382 7.957460 7.055195 8.848899 7.132027 33 H 5.741948 7.651902 7.229650 11.266962 8.081207 34 H 2.453668 4.203956 3.189461 7.101986 3.792249 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671892 3.401659 39 H 6.183451 5.870699 4.631868 2.673201 3.401298 40 H 3.782029 4.021507 2.685943 4.591382 2.147494 41 H 4.901564 7.150108 6.297521 9.789708 6.929746 42 H 7.639267 10.054104 9.632430 13.940116 10.624539 43 H 6.509125 8.770629 8.658552 13.618180 9.865806 44 H 3.392239 5.164232 5.014760 9.866633 6.127709 45 H 2.565415 3.951424 3.545407 8.112959 4.480149 46 H 2.769608 4.794698 4.199915 8.596315 5.102748 47 H 2.685561 4.465654 4.390919 9.442408 5.585118 48 H 3.436812 5.699341 5.407595 10.257406 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036389 9.076666 9.033575 7.932793 6.724835 27 C 8.709855 9.618329 9.377308 8.163373 7.079400 28 C 10.089990 11.000035 10.736927 9.502254 8.441022 29 C 10.843782 11.852810 11.716157 10.536998 9.395260 30 C 10.318864 11.426586 11.451793 10.367497 9.138377 31 C 8.964735 10.094996 10.179222 9.145869 7.886343 32 H 7.897508 8.335224 8.060440 7.304331 6.809282 33 H 9.087441 10.043632 10.099949 9.205141 8.157516 34 H 5.115453 6.004625 5.847288 4.733868 3.548332 35 H 6.797511 8.066114 8.394966 7.543246 6.170642 36 H 2.929036 4.246052 5.260265 5.270398 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272958 9.067182 8.694524 7.427783 6.444704 42 H 11.920658 12.919035 12.754164 11.554667 10.434259 43 H 11.041194 12.201022 12.310000 11.272544 10.010958 44 H 7.082599 8.235384 8.546630 7.776939 6.547554 45 H 5.411764 6.506777 6.803270 6.090315 4.907061 46 H 6.456047 7.444769 7.324440 6.170487 4.939482 47 H 6.779984 7.937467 8.092195 7.129650 5.816539 48 H 7.837405 8.941970 8.944471 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640705 5.631319 6.456350 7.219638 7.227925 33 H 3.152479 3.657987 4.063029 4.065630 3.606332 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091859 36 H 7.308858 8.321400 9.603039 10.028555 9.212130 37 H 8.334614 9.148331 10.513960 11.153636 10.504637 38 H 10.052098 10.639371 12.022746 12.845425 12.372755 39 H 8.157781 8.204722 9.491521 10.619051 10.590748 40 H 5.910554 6.148740 7.488542 8.492654 8.328193 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980717 4.912093 4.966466 4.032624 45 H 3.460640 4.489146 5.708234 6.127469 5.420819 46 H 3.319628 3.649803 4.730404 5.436793 5.220573 47 H 4.009143 4.725438 5.636446 5.960558 5.409210 48 H 2.672753 3.194920 3.929407 4.240291 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486614 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990300 4.953276 0.000000 35 H 2.825547 7.126419 4.792970 3.492463 0.000000 36 H 7.857268 8.765660 8.580904 5.244052 5.209955 37 H 9.128940 8.357938 9.264572 5.643336 6.806751 38 H 11.025903 9.087016 10.880673 7.026837 8.932866 39 H 9.444516 7.352875 9.477971 5.018023 8.082230 40 H 7.134416 6.451027 7.574996 2.764773 5.631660 41 H 3.363251 5.289497 4.212860 3.180144 4.519882 42 H 3.383837 8.001005 4.830031 6.932880 6.050258 43 H 2.132238 8.015244 4.114582 6.555060 4.560112 44 H 2.794202 5.157314 2.689434 3.641592 2.568131 45 H 4.096453 4.594612 3.789568 2.556021 3.026342 46 H 4.243849 7.403131 6.244634 2.663189 3.059891 47 H 4.431886 8.588541 6.842325 3.894749 2.516294 48 H 3.073290 7.889859 5.746771 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316824 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743456 4.291362 4.950474 2.471199 0.000000 41 H 8.226055 8.822754 10.110524 7.366447 5.468158 42 H 11.089900 12.235952 13.916792 11.595886 9.511483 43 H 9.717337 11.142966 13.115231 11.548812 9.243354 44 H 6.059920 7.092739 9.040051 8.291467 6.109587 45 H 4.859908 5.513345 7.323157 6.660707 4.598820 46 H 5.802615 6.887157 8.469306 6.397171 4.059755 47 H 5.352945 6.961964 8.866394 7.548806 5.158614 48 H 6.692614 8.111359 9.929697 8.104560 5.718488 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471061 5.965361 4.506801 0.000000 45 H 4.572001 7.185126 6.065801 1.770810 0.000000 46 H 3.491022 6.391103 6.054255 4.763605 4.407404 47 H 4.894164 6.874335 5.987934 4.915783 4.826601 48 H 3.557143 5.135885 4.550703 4.420697 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801440092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000020 0.000008 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000050 -0.000000112 2 9 0.000000197 0.000000638 0.000000297 3 9 0.000000149 0.000000697 0.000000200 4 8 0.000000032 0.000000098 0.000000075 5 7 0.000000290 -0.000000188 0.000000092 6 7 0.000000279 -0.000000169 0.000000803 7 7 0.000000215 -0.000000335 0.000000570 8 7 -0.000000052 0.000000006 -0.000000240 9 7 -0.000000441 -0.000001345 -0.000000527 10 6 0.000000351 -0.000000181 0.000000422 11 6 0.000000296 0.000000630 0.000000728 12 6 0.000000129 0.000000107 0.000000243 13 6 0.000000092 0.000000064 0.000000245 14 6 -0.000000065 0.000000290 -0.000000103 15 6 -0.000000172 0.000000401 -0.000000289 16 6 -0.000000093 0.000000149 -0.000000201 17 6 -0.000000131 -0.000000128 -0.000000242 18 6 -0.000000302 -0.000000368 -0.000000117 19 6 -0.000000479 -0.000001057 -0.000000642 20 6 -0.000000257 -0.000000406 -0.000000341 21 6 -0.000000300 -0.000000703 -0.000000284 22 6 -0.000000444 -0.000000849 -0.000000350 23 6 -0.000000283 -0.000000946 -0.000000415 24 6 -0.000000269 -0.000000692 -0.000000523 25 6 -0.000000147 -0.000000488 -0.000000413 26 6 0.000000164 0.000000467 0.000000111 27 6 0.000000201 0.000000466 0.000000060 28 6 0.000000227 0.000000694 0.000000113 29 6 0.000000213 0.000000800 0.000000363 30 6 0.000000301 0.000000820 0.000000328 31 6 0.000000165 0.000000667 0.000000108 32 1 0.000000244 -0.000000476 0.000000549 33 1 0.000000407 0.000000242 0.000000735 34 1 -0.000000062 0.000000056 -0.000000131 35 1 0.000000104 0.000000380 0.000000067 36 1 -0.000000188 -0.000000303 -0.000000321 37 1 -0.000000213 -0.000000729 -0.000000300 38 1 -0.000000369 -0.000001066 -0.000000417 39 1 -0.000000330 -0.000000717 -0.000000502 40 1 -0.000000226 -0.000000368 -0.000000350 41 1 0.000000075 0.000000349 0.000000089 42 1 0.000000330 0.000000987 0.000000376 43 1 0.000000350 0.000000938 0.000000454 44 1 0.000000219 0.000000138 0.000000451 45 1 0.000000094 -0.000000076 0.000000255 46 1 -0.000000085 0.000000334 -0.000000326 47 1 -0.000000080 0.000000527 -0.000000367 48 1 -0.000000036 0.000000595 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000079 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 101 182 DE= -2.27D-12 DEPred=-3.41D-11 R= 6.66D-02 Trust test= 6.66D-02 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00277 0.00360 0.00421 0.00710 0.00818 Eigenvalues --- 0.01027 0.01156 0.01270 0.01646 0.01653 Eigenvalues --- 0.01833 0.01954 0.02022 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02346 0.02399 0.02519 Eigenvalues --- 0.02575 0.02884 0.03024 0.03280 0.04515 Eigenvalues --- 0.04785 0.05065 0.05133 0.05453 0.05517 Eigenvalues --- 0.05620 0.05866 0.06098 0.06736 0.07008 Eigenvalues --- 0.07731 0.08443 0.08772 0.09509 0.12559 Eigenvalues --- 0.14924 0.15576 0.15798 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16337 0.17550 0.18133 Eigenvalues --- 0.19186 0.19437 0.21212 0.22007 0.22125 Eigenvalues --- 0.22907 0.23130 0.23478 0.23635 0.23904 Eigenvalues --- 0.24165 0.24601 0.24896 0.24981 0.25098 Eigenvalues --- 0.25131 0.25725 0.26182 0.26419 0.26984 Eigenvalues --- 0.28733 0.29547 0.30210 0.30513 0.31926 Eigenvalues --- 0.33298 0.33429 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35603 0.35616 0.35814 Eigenvalues --- 0.35997 0.36033 0.36278 0.36518 0.38739 Eigenvalues --- 0.39370 0.40256 0.41055 0.42497 0.42836 Eigenvalues --- 0.43402 0.43654 0.46092 0.46316 0.46672 Eigenvalues --- 0.47222 0.47439 0.47737 0.47968 0.48373 Eigenvalues --- 0.48551 0.49544 0.50595 0.51431 0.52554 Eigenvalues --- 0.52964 0.53833 0.55590 0.57674 0.60626 Eigenvalues --- 0.65400 0.66995 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.08164508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76593496D-03 Quartic linear search produced a step of -0.49706. Iteration 1 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 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-0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.041886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927267 6.670278 2 9 0 -1.999784 10.813985 2.821642 3 9 0 2.357990 9.390872 -0.063531 4 8 0 1.085911 8.421959 4.459202 5 7 0 1.126915 11.192013 5.092791 6 7 0 2.131390 10.913709 5.954357 7 7 0 2.718907 12.602302 4.577005 8 7 0 -0.490007 7.382035 6.489534 9 7 0 3.765249 4.253753 11.995088 10 6 0 3.058257 11.782576 5.605703 11 6 0 1.499061 12.197939 4.282329 12 6 0 -0.103096 10.428073 5.111494 13 6 0 -0.055684 9.191852 4.174608 14 6 0 -1.349055 8.335755 4.370748 15 6 0 -1.361816 7.112866 3.442863 16 6 0 -1.474883 7.878245 5.800913 17 6 0 -2.192346 7.232038 8.032921 18 6 0 -0.872891 7.015630 7.765425 19 6 0 2.983653 4.723222 11.282508 20 6 0 0.122261 6.433585 8.683379 21 6 0 -0.113960 6.374938 10.060929 22 6 0 0.817848 5.813058 10.915498 23 6 0 2.013638 5.304231 10.400052 24 6 0 2.264816 5.365316 9.026985 25 6 0 1.323981 5.926366 8.180229 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173754 9.302385 1.959473 28 6 0 1.274973 9.743789 0.651902 29 6 0 0.308095 10.531840 0.054439 30 6 0 -0.803973 10.887744 0.806872 31 6 0 -0.902306 10.445328 2.112530 32 1 0 4.010754 11.832263 6.114302 33 1 0 0.857150 12.599577 3.511674 34 1 0 0.928655 7.988718 5.319976 35 1 0 -2.207873 8.968110 4.136642 36 1 0 -2.742470 7.007120 8.933760 37 1 0 -1.027068 6.786654 10.475323 38 1 0 0.628469 5.773533 11.981767 39 1 0 3.192749 4.971399 8.629078 40 1 0 1.513667 5.968931 7.114998 41 1 0 1.952164 8.688736 2.391542 42 1 0 0.426750 10.856157 -0.972139 43 1 0 -1.595481 11.502506 0.395462 44 1 0 -0.928335 11.083142 4.832846 45 1 0 -0.246561 10.104543 6.141776 46 1 0 -0.475969 6.499783 3.616251 47 1 0 -2.249462 6.504247 3.627346 48 1 0 -1.371534 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475590 3.882946 5.598867 2.841886 0.000000 6 N 5.959717 5.185600 6.211711 3.088257 1.352301 7 N 7.659719 5.342791 5.654920 4.489524 2.188467 8 N 2.551626 5.245106 7.422208 2.772581 4.368210 9 N 9.343159 12.665874 13.182590 9.019000 10.136171 10 C 7.239520 5.854309 6.192805 4.061818 2.083728 11 C 6.630863 4.036192 5.244414 3.802631 1.344331 12 C 4.115606 2.998295 5.823540 2.421511 1.448062 13 C 4.044329 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699391 3.806732 5.596523 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941679 4.272218 17 C 1.718857 6.326520 9.535128 4.993430 5.945020 18 C 2.540487 6.335485 8.796187 4.092159 5.346435 19 C 8.188875 11.555012 12.284585 7.989967 9.143595 20 C 3.985441 7.619117 9.500130 4.767171 6.045187 21 C 4.700884 8.698779 10.849475 6.083529 7.030390 22 C 6.073393 9.922642 11.649544 6.968642 7.933007 23 C 6.759393 10.193000 11.238585 6.773079 7.976169 24 C 6.291683 9.294143 9.942398 5.621168 7.122016 25 C 4.977408 7.978139 9.001753 4.486725 6.107221 26 C 5.270904 2.370839 3.620097 2.358620 3.018031 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831942 3.614321 2.348999 4.945557 5.146968 30 C 6.918256 2.344078 3.605030 4.794922 4.710628 31 C 5.604863 1.357647 4.059144 3.681562 3.682015 32 H 8.023389 6.928569 6.845264 4.787926 3.125689 33 H 6.819191 3.438975 5.032932 4.289830 2.133996 34 H 4.132130 4.774889 5.743796 0.976401 3.217455 35 H 2.844802 2.275913 6.218303 3.354302 4.120774 36 H 2.454511 7.238909 10.613586 6.056396 6.873028 37 H 4.424730 8.703127 11.371369 6.582751 7.281380 38 H 6.770796 10.780620 12.695102 7.988266 8.778746 39 H 7.115421 9.737788 9.787237 5.808011 7.447753 40 H 4.918456 7.365582 7.997115 3.640546 5.614222 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863667 4.503623 2.588884 5.988263 6.114443 43 H 7.352678 2.554187 4.505509 5.761390 5.438083 44 H 4.186789 2.294644 6.134999 3.358376 2.074482 45 H 3.531351 3.821045 6.767484 2.727201 2.041910 46 H 4.197099 4.643894 5.470879 2.616256 5.173628 47 H 3.436929 4.391508 6.571438 3.936282 5.960084 48 H 4.593329 3.476457 4.882475 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430672 6.419197 0.000000 9 N 9.138651 11.216999 7.629186 0.000000 10 C 1.317411 1.358429 5.721547 9.899862 0.000000 11 C 2.201082 1.318472 5.658716 11.301874 2.086848 12 C 2.437045 3.602312 3.365567 10.023482 3.474633 13 C 3.303875 4.414912 2.970346 10.007211 4.296104 14 C 4.611633 5.898668 2.477256 10.047358 5.729754 15 C 5.740775 6.933433 3.180362 10.373132 6.783886 16 C 4.716226 6.434480 1.300155 8.886155 5.985922 17 C 6.047299 8.056271 2.302716 7.749960 7.359865 18 C 5.244109 7.367356 1.381575 6.857869 6.545387 19 C 8.212044 10.349578 6.489083 1.157180 9.059037 20 C 5.617443 7.852257 2.467263 5.384278 6.834022 21 C 6.519661 8.768046 3.729681 4.825833 7.691200 22 C 7.235672 9.480736 4.874560 3.504871 8.297499 23 C 7.158513 9.363072 5.087009 2.591484 8.126867 24 C 6.343778 8.507790 4.253807 3.506637 7.315460 25 C 5.520870 7.713441 2.875409 4.828102 6.628053 26 C 4.036655 4.379924 4.430532 11.347593 4.669417 27 C 4.412769 4.486472 5.193967 11.529011 4.795591 28 C 5.497107 5.065815 6.539953 12.845616 5.645963 29 C 6.187023 5.527425 7.208930 13.926428 6.320147 30 C 5.925676 5.437307 6.684401 13.786364 6.224655 31 C 4.917553 4.882557 5.358350 12.561315 5.447618 32 H 2.097936 2.150607 6.340519 9.595715 1.080922 33 H 3.229944 2.145012 6.156722 12.250638 3.146001 34 H 3.225613 5.004215 1.936112 8.158024 4.360069 35 H 5.091036 6.137951 3.317047 10.938855 6.149105 36 H 6.920461 8.950643 3.344905 7.700855 8.217626 37 H 6.888220 9.090889 4.065640 5.629528 8.084697 38 H 8.062869 10.287494 5.831201 3.485584 9.092121 39 H 6.602397 8.653005 4.894027 3.488954 7.453255 40 H 5.116591 7.203862 2.530371 5.641519 6.201790 41 H 4.204316 4.547543 4.946231 10.732402 4.596316 42 H 7.133405 6.252681 8.281699 14.929378 7.145005 43 H 6.718449 6.108093 7.438956 14.691262 6.991590 44 H 3.263190 3.959252 4.078595 10.952990 4.120610 45 H 2.518834 4.181065 2.755405 9.197154 3.744995 46 H 5.634518 6.954928 3.005714 9.655957 6.660073 47 H 6.637032 7.922930 3.472508 10.548013 7.742515 48 H 6.093255 6.951984 4.187388 11.338399 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976360 2.526768 1.506824 2.481731 17 C 7.235578 4.807738 4.826259 3.916739 4.666113 18 C 6.679403 4.390979 4.277585 3.673321 4.351211 19 C 10.347845 8.952919 8.929080 8.921613 9.276504 20 C 7.381909 5.363309 5.288546 4.937793 5.488799 21 C 8.360705 6.397260 6.525886 6.143975 6.774990 22 C 9.231992 7.472146 7.590712 7.341200 7.891812 23 C 9.231171 7.661799 7.625736 7.539917 7.941494 24 C 8.353615 6.824192 6.600960 6.600312 6.883953 25 C 7.386264 5.631967 5.349007 5.240460 5.573502 26 C 3.311768 2.515200 1.525465 2.537185 2.999012 27 C 3.726355 3.582284 2.535855 3.621214 3.663817 28 C 4.387832 4.717550 3.805883 4.764232 4.654447 29 C 4.697801 5.074805 4.347838 5.118540 5.095037 30 C 4.370284 4.385465 3.844169 4.417123 4.637817 31 C 3.680521 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222078 6.632729 7.633728 33 H 1.080404 2.863027 3.589615 4.877041 5.918830 34 H 4.372598 2.656770 1.930886 2.491873 3.088192 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159105 5.768790 5.885695 4.952570 5.662803 37 H 8.603285 6.548612 6.813779 6.306284 7.047976 38 H 10.065400 8.330702 8.550129 8.270623 8.869495 39 H 8.601492 7.280884 6.943114 7.076739 7.226809 40 H 6.842862 5.148971 4.636376 4.618219 4.802246 41 H 4.011842 3.827208 2.732014 3.865216 3.817212 42 H 5.528080 6.121649 5.430623 6.168659 6.058337 43 H 5.016728 5.061875 4.689567 5.088412 5.348850 44 H 2.727286 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176968 2.735076 4.180677 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159882 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764735 10.297672 6.772066 27 C 4.878536 7.245947 6.567121 10.543408 7.385565 28 C 6.128154 8.532915 7.915704 11.880045 8.763037 29 C 6.575905 8.988719 8.556737 12.921617 9.554519 30 C 5.869212 8.216298 7.963635 12.731316 9.095978 31 C 4.530113 6.858606 6.612028 11.486151 7.766587 32 H 6.769393 7.957488 7.055221 8.848941 7.132058 33 H 5.741948 7.651900 7.229654 11.266980 8.081216 34 H 2.453670 4.203960 3.189465 7.101990 3.792254 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821019 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671892 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021511 2.685943 4.591382 2.147494 41 H 4.901566 7.150111 6.297525 9.789716 6.929752 42 H 7.639267 10.054105 9.632432 13.940123 10.624542 43 H 6.509125 8.770629 8.658553 13.618184 9.865808 44 H 3.392231 5.164224 5.014752 9.866629 6.127702 45 H 2.565417 3.951430 3.545407 8.112954 4.480146 46 H 2.769609 4.794697 4.199915 8.596316 5.102749 47 H 2.685561 4.465651 4.390917 9.442407 5.585117 48 H 3.436812 5.699339 5.407595 10.257408 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076675 9.033579 7.932791 6.724832 27 C 8.709865 9.618339 9.377314 8.163373 7.079399 28 C 10.090000 11.000046 10.736933 9.502255 8.441021 29 C 10.843791 11.852820 11.716163 10.536997 9.395258 30 C 10.318872 11.426595 11.451797 10.367495 9.138373 31 C 8.964743 10.095004 10.179225 9.145867 7.886339 32 H 7.897565 8.335284 8.060480 7.304343 6.809289 33 H 9.087460 10.043654 10.099965 9.205147 8.157517 34 H 5.115464 6.004635 5.847293 4.733866 3.548327 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929032 4.246049 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272970 9.067194 8.694532 7.427784 6.444703 42 H 11.920667 12.919045 12.754170 11.554667 10.434257 43 H 11.041201 12.201030 12.310003 11.272542 10.010954 44 H 7.082602 8.235386 8.546625 7.776924 6.547537 45 H 5.411775 6.506784 6.803265 6.090298 4.907042 46 H 6.456045 7.444767 7.324442 6.170492 4.939487 47 H 6.779977 7.937461 8.092194 7.129655 5.816544 48 H 7.837404 8.941970 8.944472 7.836959 6.554085 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631293 6.456317 7.219606 7.227900 33 H 3.152493 3.658012 4.063053 4.065645 3.606336 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308860 8.321402 9.603040 10.028556 9.212130 37 H 8.334628 9.148346 10.513974 11.153650 10.504650 38 H 10.052110 10.639386 12.022760 12.845438 12.372766 39 H 8.157775 8.204718 9.491517 10.619047 10.590743 40 H 5.910543 6.148732 7.488535 8.492646 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980722 4.912100 4.966474 4.032631 45 H 3.460641 4.489144 5.708233 6.127470 5.420822 46 H 3.319629 3.649805 4.730406 5.436795 5.220575 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672754 3.194922 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990303 4.953291 0.000000 35 H 2.825546 7.126418 4.792964 3.492463 0.000000 36 H 7.857268 8.765693 8.580901 5.244056 5.209954 37 H 9.128953 8.358010 9.264597 5.643351 6.806756 38 H 11.025915 9.087090 10.880701 7.026850 8.932870 39 H 9.444510 7.352869 9.477971 5.018016 8.082227 40 H 7.134406 6.451008 7.574987 2.764758 5.631656 41 H 3.363251 5.289470 4.212889 3.180145 4.519882 42 H 3.383837 8.000970 4.830046 6.932881 6.050257 43 H 2.132238 8.015220 4.114577 6.555060 4.560111 44 H 2.794209 5.157316 2.689428 3.641588 2.568128 45 H 4.096457 4.594616 3.789565 2.556013 3.026349 46 H 4.243850 7.403127 6.244648 2.663189 3.059891 47 H 4.431887 8.588539 6.842329 3.894750 2.516294 48 H 3.073292 7.889849 5.746781 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822769 10.110539 7.366443 5.468149 42 H 11.089900 12.235965 13.916805 11.595883 9.511476 43 H 9.717336 11.142978 13.115242 11.548806 9.243345 44 H 6.059912 7.092750 9.040059 8.291447 6.109562 45 H 4.859915 5.513367 7.323171 6.660682 4.598789 46 H 5.802613 6.887153 8.469303 6.397178 4.059765 47 H 5.352941 6.961953 8.866385 7.548814 5.158626 48 H 6.692612 8.111357 9.929696 8.104564 5.718494 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965369 4.506809 0.000000 45 H 4.571996 7.185128 6.065806 1.770810 0.000000 46 H 3.491025 6.391105 6.054257 4.763603 4.407403 47 H 4.894166 6.874336 5.987935 4.915780 4.826604 48 H 3.557145 5.135887 4.550704 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797097762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2300 2106. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000078 0.000000081 -0.000000153 2 9 0.000000232 0.000000598 0.000000315 3 9 0.000000183 0.000000684 0.000000169 4 8 0.000000025 0.000000097 0.000000001 5 7 0.000000146 -0.000000010 0.000000557 6 7 0.000000165 -0.000000188 0.000000383 7 7 0.000000410 -0.000000025 0.000000745 8 7 -0.000000103 -0.000000072 -0.000000221 9 7 -0.000000363 -0.000001356 -0.000000494 10 6 0.000000269 -0.000000191 0.000000547 11 6 0.000000366 -0.000000060 0.000000442 12 6 0.000000177 0.000000163 0.000000303 13 6 0.000000060 0.000000205 0.000000094 14 6 -0.000000003 0.000000342 -0.000000071 15 6 -0.000000097 0.000000431 -0.000000270 16 6 -0.000000058 0.000000083 -0.000000145 17 6 -0.000000141 -0.000000206 -0.000000265 18 6 -0.000000199 -0.000000250 -0.000000207 19 6 -0.000000735 -0.000000928 -0.000000831 20 6 -0.000000239 -0.000000471 -0.000000373 21 6 -0.000000232 -0.000000669 -0.000000269 22 6 -0.000000170 -0.000000914 -0.000000423 23 6 -0.000000276 -0.000000953 -0.000000389 24 6 -0.000000349 -0.000000758 -0.000000307 25 6 -0.000000211 -0.000000554 -0.000000373 26 6 0.000000150 0.000000442 0.000000143 27 6 0.000000087 0.000000482 0.000000160 28 6 0.000000197 0.000000677 0.000000191 29 6 0.000000266 0.000000833 0.000000320 30 6 0.000000265 0.000000820 0.000000349 31 6 0.000000252 0.000000601 0.000000274 32 1 0.000000235 -0.000000391 0.000000599 33 1 0.000000369 0.000000255 0.000000611 34 1 -0.000000040 -0.000000021 -0.000000080 35 1 0.000000082 0.000000403 0.000000037 36 1 -0.000000203 -0.000000286 -0.000000294 37 1 -0.000000226 -0.000000631 -0.000000288 38 1 -0.000000342 -0.000000985 -0.000000455 39 1 -0.000000398 -0.000000743 -0.000000508 40 1 -0.000000259 -0.000000394 -0.000000378 41 1 0.000000074 0.000000339 0.000000058 42 1 0.000000317 0.000000989 0.000000356 43 1 0.000000337 0.000000943 0.000000426 44 1 0.000000237 0.000000194 0.000000394 45 1 0.000000093 -0.000000075 0.000000208 46 1 -0.000000120 0.000000350 -0.000000326 47 1 -0.000000116 0.000000503 -0.000000363 48 1 -0.000000034 0.000000615 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001356 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000061 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= -6.82D-12 DEPred=-2.04D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00277 0.00360 0.00421 0.00710 0.00818 Eigenvalues --- 0.01027 0.01156 0.01270 0.01646 0.01653 Eigenvalues --- 0.01833 0.01954 0.02022 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02346 0.02399 0.02519 Eigenvalues --- 0.02575 0.02884 0.03024 0.03280 0.04515 Eigenvalues --- 0.04785 0.05065 0.05133 0.05453 0.05517 Eigenvalues --- 0.05620 0.05866 0.06098 0.06736 0.07008 Eigenvalues --- 0.07731 0.08443 0.08772 0.09509 0.12559 Eigenvalues --- 0.14924 0.15576 0.15798 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16337 0.17550 0.18133 Eigenvalues --- 0.19186 0.19437 0.21212 0.22007 0.22125 Eigenvalues --- 0.22907 0.23130 0.23478 0.23635 0.23904 Eigenvalues --- 0.24165 0.24601 0.24896 0.24981 0.25098 Eigenvalues --- 0.25131 0.25725 0.26182 0.26419 0.26984 Eigenvalues --- 0.28733 0.29547 0.30210 0.30513 0.31926 Eigenvalues --- 0.33298 0.33429 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35603 0.35616 0.35814 Eigenvalues --- 0.35997 0.36033 0.36278 0.36518 0.38739 Eigenvalues --- 0.39370 0.40256 0.41055 0.42497 0.42836 Eigenvalues --- 0.43402 0.43654 0.46092 0.46316 0.46672 Eigenvalues --- 0.47222 0.47439 0.47737 0.47968 0.48373 Eigenvalues --- 0.48551 0.49544 0.50595 0.51431 0.52554 Eigenvalues --- 0.52964 0.53833 0.55590 0.57674 0.60626 Eigenvalues --- 0.65400 0.66995 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.59860305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76593496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 -0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00001 0.00001 1.25202 D6 -0.85721 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95497 -0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11610 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13595 -0.00000 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0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.170940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927262 6.670276 2 9 0 -1.999794 10.813976 2.821630 3 9 0 2.357998 9.390883 -0.063525 4 8 0 1.085908 8.421972 4.459207 5 7 0 1.126902 11.192014 5.092805 6 7 0 2.131349 10.913722 5.954407 7 7 0 2.718920 12.602279 4.577033 8 7 0 -0.490006 7.382034 6.489528 9 7 0 3.765260 4.253754 11.995074 10 6 0 3.058233 11.782574 5.605760 11 6 0 1.499080 12.197917 4.282330 12 6 0 -0.103113 10.428080 5.111489 13 6 0 -0.055690 9.191857 4.174606 14 6 0 -1.349057 8.335754 4.370744 15 6 0 -1.361811 7.112865 3.442858 16 6 0 -1.474884 7.878242 5.800908 17 6 0 -2.192342 7.232036 8.032919 18 6 0 -0.872888 7.015631 7.765420 19 6 0 2.983662 4.723224 11.282496 20 6 0 0.122266 6.433587 8.683373 21 6 0 -0.113931 6.374985 10.060929 22 6 0 0.817879 5.813105 10.915496 23 6 0 2.013645 5.304233 10.400042 24 6 0 2.264800 5.365272 9.026969 25 6 0 1.323964 5.926323 8.180215 26 6 0 0.064271 9.651575 2.725015 27 6 0 1.173755 9.302392 1.959475 28 6 0 1.274977 9.743795 0.651904 29 6 0 0.308097 10.531841 0.054437 30 6 0 -0.803976 10.887740 0.806864 31 6 0 -0.902311 10.445324 2.112523 32 1 0 4.010715 11.832267 6.114387 33 1 0 0.857195 12.599542 3.511646 34 1 0 0.928651 7.988729 5.319979 35 1 0 -2.207878 8.968104 4.136637 36 1 0 -2.742464 7.007116 8.933759 37 1 0 -1.027020 6.786738 10.475328 38 1 0 0.628520 5.773617 11.981771 39 1 0 3.192715 4.971319 8.629055 40 1 0 1.513630 5.968853 7.114979 41 1 0 1.952166 8.688748 2.391548 42 1 0 0.426754 10.856158 -0.972142 43 1 0 -1.595486 11.502497 0.395451 44 1 0 -0.928345 11.083152 4.832826 45 1 0 -0.246596 10.104555 6.141769 46 1 0 -0.475960 6.499788 3.616246 47 1 0 -2.249453 6.504240 3.627341 48 1 0 -1.371531 7.421341 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475579 3.882960 5.598876 2.841876 0.000000 6 N 5.959685 5.185614 6.211756 3.088266 1.352301 7 N 7.659709 5.342821 5.654918 4.489496 2.188467 8 N 2.551626 5.245109 7.422204 2.772577 4.368201 9 N 9.343157 12.665877 13.182575 9.018994 10.136158 10 C 7.239493 5.854333 6.192844 4.061810 2.083728 11 C 6.630864 4.036218 5.244391 3.802599 1.344331 12 C 4.115603 2.998294 5.823539 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994128 5.875228 2.438097 3.848372 15 C 3.699395 3.806727 5.596523 2.956020 5.055243 16 C 1.735502 4.215467 7.167332 2.941677 4.272211 17 C 1.718857 6.326524 9.535126 4.993425 5.945005 18 C 2.540487 6.335488 8.796182 4.092154 5.346420 19 C 8.188874 11.555014 12.284571 7.989961 9.143581 20 C 3.985441 7.619120 9.500122 4.767165 6.045172 21 C 4.700886 8.698769 10.849454 6.083507 7.030341 22 C 6.073394 9.922634 11.649522 6.968622 7.932962 23 C 6.759392 10.193003 11.238573 6.773073 7.976155 24 C 6.291680 9.294158 9.942400 5.621179 7.122035 25 C 4.977404 7.978155 9.001758 4.486740 6.107245 26 C 5.270904 2.370839 3.620097 2.358620 3.018040 27 C 6.426838 3.619339 2.345802 2.651701 3.659321 28 C 7.588978 4.071502 1.345110 4.034665 4.673422 29 C 7.831945 3.614321 2.348999 4.945557 5.146982 30 C 6.918260 2.344078 3.605030 4.794922 4.710643 31 C 5.604865 1.357647 4.059144 3.681562 3.682029 32 H 8.023353 6.928592 6.845321 4.787925 3.125689 33 H 6.819207 3.439005 5.032867 4.289787 2.133996 34 H 4.132125 4.774889 5.743796 0.976401 3.217444 35 H 2.844803 2.275914 6.218306 3.354302 4.120776 36 H 2.454512 7.238913 10.613585 6.056391 6.873012 37 H 4.424734 8.703104 11.371338 6.582717 7.281304 38 H 6.770799 10.780605 12.695072 7.988238 8.778682 39 H 7.115417 9.737812 9.787249 5.808035 7.447798 40 H 4.918450 7.365611 7.997135 3.640586 5.614282 41 H 6.570811 4.507722 2.585552 2.257606 3.774148 42 H 8.863671 4.503623 2.588884 5.988263 6.114457 43 H 7.352682 2.554187 4.505509 5.761391 5.438100 44 H 4.186803 2.294639 6.134988 3.358375 2.074483 45 H 3.531335 3.821035 6.767489 2.727209 2.041909 46 H 4.197103 4.643889 5.470874 2.616259 5.173624 47 H 3.436935 4.391506 6.571438 3.936284 5.960083 48 H 4.593332 3.476450 4.882478 3.361010 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430653 6.419175 0.000000 9 N 9.138627 11.216952 7.629185 0.000000 10 C 1.317411 1.358429 5.721521 9.899816 0.000000 11 C 2.201082 1.318472 5.658703 11.301846 2.086848 12 C 2.437044 3.602312 3.365572 10.023491 3.474632 13 C 3.303884 4.414905 2.970346 10.007209 4.296107 14 C 4.611631 5.898663 2.477255 10.047356 5.729751 15 C 5.740781 6.933425 3.180361 10.373127 6.783887 16 C 4.716208 6.434468 1.300156 8.886153 5.985904 17 C 6.047259 8.056249 2.302716 7.749959 7.359826 18 C 5.244075 7.367329 1.381575 6.857868 6.545349 19 C 8.212018 10.349533 6.489082 1.157180 9.058991 20 C 5.617409 7.852223 2.467263 5.384277 6.833979 21 C 6.519581 8.767973 3.729676 4.825832 7.691110 22 C 7.235599 9.480662 4.874556 3.504871 8.297412 23 C 7.158484 9.363030 5.087008 2.591484 8.126821 24 C 6.343796 8.507786 4.253810 3.506637 7.315462 25 C 5.520892 7.713443 2.875414 4.828102 6.628061 26 C 4.036681 4.379929 4.430530 11.347589 4.669439 27 C 4.412806 4.486468 5.193964 11.529002 4.795619 28 C 5.497148 5.065820 6.539950 12.845605 5.646000 29 C 6.187061 5.527446 7.208929 13.926420 6.320188 30 C 5.925707 5.437335 6.684401 13.786360 6.224692 31 C 4.917577 4.882579 5.358351 12.561313 5.447647 32 H 2.097936 2.150607 6.340489 9.595654 1.080922 33 H 3.229944 2.145012 6.156714 12.250615 3.146001 34 H 3.225611 5.004186 1.936107 8.158019 4.360052 35 H 5.091032 6.137957 3.317047 10.938853 6.149105 36 H 6.920417 8.950621 3.344905 7.700852 8.217583 37 H 6.888107 9.090790 4.065631 5.629528 8.084576 38 H 8.062772 10.287397 5.831195 3.485584 9.092007 39 H 6.602453 8.653029 4.894033 3.488953 7.453294 40 H 5.116663 7.203904 2.530381 5.641518 6.201846 41 H 4.204352 4.547524 4.946226 10.732390 4.596336 42 H 7.133445 6.252704 8.281697 14.929369 7.145049 43 H 6.718478 6.108129 7.438957 14.691260 6.991628 44 H 3.263185 3.959257 4.078612 10.953008 4.120609 45 H 2.518825 4.181066 2.755414 9.197175 3.744990 46 H 5.634525 6.954910 3.005713 9.655951 6.660070 47 H 6.637032 7.922924 3.472505 10.548005 7.742512 48 H 6.093270 6.951983 4.187386 11.338394 6.996044 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386046 1.551852 0.000000 14 C 4.799584 2.545370 1.563388 0.000000 15 C 5.894672 3.919094 2.561956 1.535120 0.000000 16 C 5.459865 2.976362 2.526767 1.506824 2.481731 17 C 7.235571 4.807737 4.826257 3.916739 4.666116 18 C 6.679389 4.390981 4.277583 3.673321 4.351211 19 C 10.347818 8.952927 8.929078 8.921611 9.276499 20 C 7.381890 5.363314 5.288544 4.937793 5.488797 21 C 8.360655 6.397239 6.525868 6.143969 6.774993 22 C 9.231942 7.472130 7.590697 7.341195 7.891815 23 C 9.231146 7.661807 7.625734 7.539915 7.941490 24 C 8.353620 6.824224 6.600974 6.600315 6.883944 25 C 7.386275 5.632002 5.349024 5.240464 5.573492 26 C 3.311761 2.515200 1.525466 2.537185 2.999010 27 C 3.726333 3.582284 2.535855 3.621214 3.663816 28 C 4.387816 4.717550 3.805883 4.764232 4.654447 29 C 4.697800 5.074803 4.347838 5.118542 5.095036 30 C 4.370296 4.385463 3.844169 4.417124 4.637815 31 C 3.680533 3.103677 2.557369 3.122409 3.617488 32 H 3.130247 4.461068 5.222084 6.632726 7.633732 33 H 1.080404 2.863029 3.589595 4.877037 5.918813 34 H 4.372570 2.656773 1.930887 2.491872 3.088193 35 H 4.918786 2.740785 2.164121 1.091901 2.153851 36 H 8.159099 5.768788 5.885693 4.952572 5.662807 37 H 8.603212 6.548568 6.813749 6.306274 7.047983 38 H 10.065331 8.330672 8.550107 8.270615 8.869500 39 H 8.601519 7.280934 6.943140 7.076745 7.226795 40 H 6.842905 5.149033 4.636412 4.618227 4.802228 41 H 4.011809 3.827209 2.732015 3.865216 3.817212 42 H 5.528080 6.121648 5.430623 6.168661 6.058336 43 H 5.016749 5.061873 4.689567 5.088413 5.348847 44 H 2.727295 1.089852 2.184439 2.817573 4.228839 45 H 3.299555 1.089373 2.176968 2.735070 4.180674 46 H 6.067382 4.219745 2.781300 2.168487 1.091173 47 H 6.848245 4.712323 3.512176 2.172051 1.091955 48 H 5.883339 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738254 6.606429 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718025 3.027731 2.501161 3.716937 1.398887 22 C 5.973321 4.402732 3.771967 2.452171 2.418935 23 C 6.320395 5.197117 4.266402 1.434304 2.792796 24 C 5.541456 4.933464 3.763014 2.452833 2.418637 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764733 10.297668 6.772063 27 C 4.878535 7.245944 6.567117 10.543399 7.385559 28 C 6.128154 8.532914 7.915701 11.880035 8.763031 29 C 6.575906 8.988720 8.556735 12.921610 9.554515 30 C 5.869214 8.216301 7.963635 12.731313 9.095977 31 C 4.530115 6.858607 6.612028 11.486150 7.766587 32 H 6.769371 7.957438 7.055174 8.848880 7.132003 33 H 5.741949 7.651909 7.229650 11.266959 8.081206 34 H 2.453667 4.203953 3.189458 7.101986 3.792247 35 H 2.120113 4.265582 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742558 2.723921 4.582050 2.157934 38 H 6.859797 5.067315 4.644829 2.671891 3.401658 39 H 6.183453 5.870695 4.631868 2.673201 3.401298 40 H 3.782033 4.021502 2.685942 4.591381 2.147494 41 H 4.901564 7.150107 6.297519 9.789705 6.929743 42 H 7.639268 10.054106 9.632430 13.940115 10.624538 43 H 6.509127 8.770632 8.658554 13.618182 9.865808 44 H 3.392246 5.164240 5.014769 9.866647 6.127720 45 H 2.565413 3.951423 3.545410 8.112975 4.480158 46 H 2.769610 4.794701 4.199916 8.596311 5.102748 47 H 2.685560 4.465654 4.390917 9.442400 5.585114 48 H 3.436812 5.699342 5.407595 10.257403 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036382 9.076660 9.033575 7.932802 6.724844 27 C 8.709846 9.618320 9.377306 8.163380 7.079408 28 C 10.089981 11.000027 10.736925 9.502260 8.441029 29 C 10.843775 11.852803 11.716157 10.537004 9.395267 30 C 10.318858 11.426581 11.451795 10.367505 9.138385 31 C 8.964729 10.094991 10.179224 9.145879 7.886353 32 H 7.897457 8.335176 8.060419 7.304340 6.809292 33 H 9.087426 10.043618 10.099946 9.205151 8.157528 34 H 5.115442 6.004616 5.847288 4.733877 3.548343 35 H 6.797509 8.066112 8.394966 7.543249 6.170646 36 H 2.929042 4.246055 5.260263 5.270392 4.274550 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272948 9.067172 8.694521 7.427788 6.444710 42 H 11.920650 12.919028 12.754163 11.554673 10.434265 43 H 11.041189 12.201018 12.310002 11.272553 10.010967 44 H 7.082596 8.235385 8.546643 7.776964 6.547579 45 H 5.411756 6.506774 6.803284 6.090344 4.907091 46 H 6.456050 7.444770 7.324437 6.170480 4.939474 47 H 6.779987 7.937468 8.092188 7.129636 5.816524 48 H 7.837406 8.941971 8.944469 7.836952 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640716 5.631332 6.456369 7.219659 7.227944 33 H 3.152463 3.657957 4.062999 4.065611 3.606328 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760882 4.035744 4.987519 5.043784 4.091861 36 H 7.308859 8.321400 9.603040 10.028558 9.212133 37 H 8.334600 9.148316 10.513945 11.153623 10.504625 38 H 10.052087 10.639359 12.022733 12.845414 12.372746 39 H 8.157796 8.204736 9.491533 10.619063 10.590762 40 H 5.910573 6.148758 7.488557 8.492669 8.328209 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734513 3.980713 4.912088 4.966461 4.032620 45 H 3.460641 4.489148 5.708235 6.127468 5.420817 46 H 3.319624 3.649800 4.730401 5.436790 5.220569 47 H 4.009143 4.725440 5.636448 5.960560 5.409211 48 H 2.672754 3.194924 3.929411 4.240292 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486629 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990289 4.953259 0.000000 35 H 2.825548 7.126417 4.792977 3.492462 0.000000 36 H 7.857271 8.765636 8.580914 5.244049 5.209956 37 H 9.128927 8.357867 9.264546 5.643319 6.806745 38 H 11.025895 9.086951 10.880651 7.026825 8.932862 39 H 9.444531 7.352910 9.477991 5.018040 8.082235 40 H 7.134434 6.451065 7.575022 2.764801 5.631666 41 H 3.363251 5.289505 4.212825 3.180145 4.519884 42 H 3.383837 8.001028 4.830013 6.932881 6.050261 43 H 2.132238 8.015264 4.114586 6.555060 4.560114 44 H 2.794200 5.157314 2.689443 3.641593 2.568134 45 H 4.096451 4.594610 3.789573 2.556024 3.026335 46 H 4.243845 7.403128 6.244617 2.663191 3.059891 47 H 4.431886 8.588537 6.842321 3.894749 2.516295 48 H 3.073288 7.889865 5.746762 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316839 0.000000 38 H 4.709079 2.456949 0.000000 39 H 6.282010 4.950821 4.296449 0.000000 40 H 4.743447 4.291362 4.950475 2.471199 0.000000 41 H 8.226054 8.822737 10.110509 7.366460 5.468175 42 H 11.089903 12.235939 13.916781 11.595898 9.511497 43 H 9.717341 11.142955 13.115223 11.548826 9.243369 44 H 6.059930 7.092724 9.040044 8.291501 6.109625 45 H 4.859907 5.513320 7.323146 6.660747 4.598865 46 H 5.802617 6.887163 8.469310 6.397160 4.059741 47 H 5.352945 6.961973 8.866399 7.548786 5.158590 48 H 6.692615 8.111361 9.929699 8.104554 5.718481 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471057 5.965356 4.506797 0.000000 45 H 4.572004 7.185126 6.065799 1.770809 0.000000 46 H 3.491021 6.391100 6.054251 4.763606 4.407405 47 H 4.894166 6.874337 5.987934 4.915786 4.826598 48 H 3.557149 5.135886 4.550700 4.420697 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4800951667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000027 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1353 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000071 0.000000093 -0.000000129 2 9 0.000000214 0.000000619 0.000000315 3 9 0.000000136 0.000000696 0.000000209 4 8 0.000000038 0.000000182 -0.000000068 5 7 0.000000140 0.000000047 0.000000411 6 7 0.000000359 -0.000000426 0.000000396 7 7 0.000000144 -0.000000081 0.000000824 8 7 -0.000000058 -0.000000128 -0.000000224 9 7 -0.000000473 -0.000001306 -0.000000578 10 6 0.000000340 -0.000000154 0.000000444 11 6 0.000000488 0.000000238 0.000000465 12 6 0.000000047 0.000000166 0.000000281 13 6 0.000000118 0.000000100 0.000000134 14 6 -0.000000047 0.000000331 -0.000000086 15 6 -0.000000073 0.000000408 -0.000000267 16 6 -0.000000114 0.000000133 -0.000000151 17 6 -0.000000104 -0.000000170 -0.000000284 18 6 -0.000000220 -0.000000277 -0.000000146 19 6 -0.000000409 -0.000001114 -0.000000533 20 6 -0.000000228 -0.000000464 -0.000000376 21 6 -0.000000268 -0.000000716 -0.000000313 22 6 -0.000000444 -0.000000873 -0.000000402 23 6 -0.000000296 -0.000000935 -0.000000465 24 6 -0.000000288 -0.000000688 -0.000000473 25 6 -0.000000267 -0.000000436 -0.000000376 26 6 0.000000158 0.000000448 0.000000184 27 6 0.000000144 0.000000480 0.000000138 28 6 0.000000237 0.000000678 0.000000129 29 6 0.000000247 0.000000811 0.000000367 30 6 0.000000288 0.000000814 0.000000328 31 6 0.000000198 0.000000654 0.000000208 32 1 0.000000247 -0.000000444 0.000000571 33 1 0.000000360 0.000000232 0.000000714 34 1 -0.000000037 -0.000000075 -0.000000037 35 1 0.000000059 0.000000387 0.000000035 36 1 -0.000000203 -0.000000272 -0.000000321 37 1 -0.000000246 -0.000000710 -0.000000296 38 1 -0.000000373 -0.000001068 -0.000000424 39 1 -0.000000332 -0.000000688 -0.000000503 40 1 -0.000000213 -0.000000323 -0.000000375 41 1 0.000000086 0.000000326 0.000000077 42 1 0.000000318 0.000000983 0.000000365 43 1 0.000000350 0.000000935 0.000000429 44 1 0.000000197 0.000000184 0.000000406 45 1 0.000000132 -0.000000073 0.000000267 46 1 -0.000000122 0.000000349 -0.000000318 47 1 -0.000000124 0.000000503 -0.000000362 48 1 -0.000000038 0.000000622 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000415 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 0.000000076 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= 2.36D-11 DEPred=-3.17D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00277 0.00360 0.00421 0.00710 0.00818 Eigenvalues --- 0.01027 0.01156 0.01270 0.01646 0.01653 Eigenvalues --- 0.01833 0.01954 0.02022 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02346 0.02399 0.02519 Eigenvalues --- 0.02575 0.02884 0.03024 0.03280 0.04515 Eigenvalues --- 0.04785 0.05065 0.05133 0.05453 0.05517 Eigenvalues --- 0.05620 0.05866 0.06098 0.06736 0.07008 Eigenvalues --- 0.07731 0.08443 0.08772 0.09509 0.12559 Eigenvalues --- 0.14924 0.15576 0.15798 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16337 0.17550 0.18133 Eigenvalues --- 0.19186 0.19437 0.21212 0.22007 0.22125 Eigenvalues --- 0.22907 0.23130 0.23478 0.23635 0.23904 Eigenvalues --- 0.24165 0.24601 0.24896 0.24981 0.25098 Eigenvalues --- 0.25131 0.25725 0.26182 0.26419 0.26984 Eigenvalues --- 0.28733 0.29547 0.30210 0.30513 0.31926 Eigenvalues --- 0.33298 0.33429 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35603 0.35616 0.35814 Eigenvalues --- 0.35997 0.36033 0.36278 0.36518 0.38739 Eigenvalues --- 0.39370 0.40256 0.41055 0.42497 0.42836 Eigenvalues --- 0.43402 0.43654 0.46092 0.46316 0.46672 Eigenvalues --- 0.47222 0.47439 0.47737 0.47968 0.48373 Eigenvalues --- 0.48551 0.49544 0.50595 0.51431 0.52554 Eigenvalues --- 0.52964 0.53833 0.55590 0.57674 0.60626 Eigenvalues --- 0.65400 0.66995 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.31698786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76593495D-03 Quartic linear search produced a step of -0.69815. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.002493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927272 6.670280 2 9 0 -1.999786 10.813982 2.821639 3 9 0 2.357995 9.390875 -0.063527 4 8 0 1.085911 8.421962 4.459205 5 7 0 1.126910 11.192016 5.092793 6 7 0 2.131379 10.913716 5.954366 7 7 0 2.718904 12.602303 4.577010 8 7 0 -0.490007 7.382033 6.489532 9 7 0 3.765251 4.253747 11.995082 10 6 0 3.058248 11.782583 5.605715 11 6 0 1.499061 12.197936 4.282327 12 6 0 -0.103101 10.428075 5.111493 13 6 0 -0.055685 9.191853 4.174608 14 6 0 -1.349055 8.335754 4.370748 15 6 0 -1.361813 7.112864 3.442863 16 6 0 -1.474883 7.878245 5.800912 17 6 0 -2.192344 7.232043 8.032923 18 6 0 -0.872890 7.015632 7.765424 19 6 0 2.983654 4.723218 11.282503 20 6 0 0.122262 6.433585 8.683378 21 6 0 -0.113951 6.374951 10.060930 22 6 0 0.817858 5.813070 10.915497 23 6 0 2.013639 5.304228 10.400048 24 6 0 2.264809 5.365298 9.026979 25 6 0 1.323974 5.926350 8.180225 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173756 9.302386 1.959475 28 6 0 1.274976 9.743790 0.651904 29 6 0 0.308098 10.531840 0.054440 30 6 0 -0.803972 10.887742 0.806870 31 6 0 -0.902306 10.445326 2.112528 32 1 0 4.010741 11.832274 6.114320 33 1 0 0.857154 12.599570 3.511666 34 1 0 0.928654 7.988720 5.319978 35 1 0 -2.207874 8.968107 4.136640 36 1 0 -2.742467 7.007127 8.933763 37 1 0 -1.027053 6.786680 10.475326 38 1 0 0.628485 5.773557 11.981768 39 1 0 3.192735 4.971369 8.629069 40 1 0 1.513653 5.968904 7.114992 41 1 0 1.952166 8.688739 2.391546 42 1 0 0.426754 10.856157 -0.972139 43 1 0 -1.595481 11.502503 0.395459 44 1 0 -0.928339 11.083143 4.832842 45 1 0 -0.246568 10.104547 6.141775 46 1 0 -0.475965 6.499783 3.616253 47 1 0 -2.249458 6.504244 3.627345 48 1 0 -1.371530 7.421339 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651215 4.233781 4.797093 0.000000 5 N 5.475584 3.882947 5.598868 2.841885 0.000000 6 N 5.959707 5.185601 6.211719 3.088260 1.352301 7 N 7.659713 5.342795 5.654920 4.489521 2.188467 8 N 2.551626 5.245107 7.422207 2.772580 4.368211 9 N 9.343158 12.665875 13.182583 9.018998 10.136173 10 C 7.239511 5.854312 6.192813 4.061819 2.083728 11 C 6.630859 4.036195 5.244408 3.802625 1.344331 12 C 4.115601 2.998295 5.823539 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699395 3.806731 5.596523 2.956017 5.055243 16 C 1.735502 4.215465 7.167332 2.941678 4.272217 17 C 1.718857 6.326520 9.535127 4.993428 5.945014 18 C 2.540487 6.335486 8.796186 4.092157 5.346433 19 C 8.188875 11.555012 12.284579 7.989965 9.143596 20 C 3.985441 7.619117 9.500127 4.767169 6.045186 21 C 4.700884 8.698776 10.849467 6.083522 7.030379 22 C 6.073394 9.922640 11.649536 6.968635 7.932997 23 C 6.759393 10.193001 11.238580 6.773076 7.976170 24 C 6.291682 9.294148 9.942397 5.621171 7.122028 25 C 4.977407 7.978143 9.001754 4.486729 6.107234 26 C 5.270902 2.370839 3.620097 2.358620 3.018032 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673412 29 C 7.831942 3.614321 2.348999 4.945557 5.146969 30 C 6.918256 2.344078 3.605030 4.794922 4.710629 31 C 5.604862 1.357647 4.059144 3.681562 3.682016 32 H 8.023379 6.928571 6.845276 4.787929 3.125689 33 H 6.819189 3.438978 5.032917 4.289821 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217456 35 H 2.844802 2.275914 6.218303 3.354302 4.120775 36 H 2.454511 7.238908 10.613586 6.056393 6.873021 37 H 4.424732 8.703120 11.371359 6.582740 7.281360 38 H 6.770798 10.780616 12.695091 7.988257 8.778730 39 H 7.115420 9.737795 9.787239 5.808018 7.447773 40 H 4.918454 7.365590 7.997121 3.640558 5.614246 41 H 6.570812 4.507722 2.585551 2.257606 3.774146 42 H 8.863668 4.503623 2.588884 5.988263 6.114444 43 H 7.352678 2.554187 4.505509 5.761390 5.438084 44 H 4.186786 2.294642 6.134998 3.358376 2.074482 45 H 3.531344 3.821044 6.767485 2.727202 2.041909 46 H 4.197102 4.643894 5.470880 2.616256 5.173628 47 H 3.436936 4.391508 6.571438 3.936282 5.960084 48 H 4.593332 3.476456 4.882475 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419196 0.000000 9 N 9.138652 11.216997 7.629185 0.000000 10 C 1.317411 1.358429 5.721546 9.899860 0.000000 11 C 2.201082 1.318472 5.658716 11.301873 2.086848 12 C 2.437045 3.602312 3.365570 10.023486 3.474633 13 C 3.303877 4.414911 2.970346 10.007210 4.296106 14 C 4.611633 5.898667 2.477256 10.047357 5.729755 15 C 5.740777 6.933432 3.180360 10.373128 6.783888 16 C 4.716224 6.434479 1.300156 8.886154 5.985920 17 C 6.047289 8.056264 2.302716 7.749960 7.359855 18 C 5.244104 7.367352 1.381575 6.857868 6.545381 19 C 8.212045 10.349576 6.489082 1.157180 9.059036 20 C 5.617440 7.852254 2.467263 5.384278 6.834018 21 C 6.519644 8.768030 3.729680 4.825832 7.691181 22 C 7.235658 9.480722 4.874558 3.504871 8.297483 23 C 7.158513 9.363070 5.087008 2.591483 8.126865 24 C 6.343792 8.507801 4.253807 3.506637 7.315473 25 C 5.520885 7.713452 2.875410 4.828102 6.628067 26 C 4.036659 4.379925 4.430531 11.347591 4.669421 27 C 4.412776 4.486472 5.193966 11.529007 4.795597 28 C 5.497114 5.065815 6.539952 12.845611 5.645970 29 C 6.187028 5.527427 7.208930 13.926424 6.320153 30 C 5.925680 5.437309 6.684401 13.786362 6.224660 31 C 4.917556 4.882559 5.358350 12.561314 5.447622 32 H 2.097936 2.150607 6.340518 9.595712 1.080922 33 H 3.229944 2.145012 6.156722 12.250638 3.146001 34 H 3.225617 5.004213 1.936111 8.158022 4.360070 35 H 5.091036 6.137952 3.317047 10.938854 6.149105 36 H 6.920449 8.950635 3.344905 7.700855 8.217614 37 H 6.888193 9.090863 4.065638 5.629528 8.084667 38 H 8.062847 10.287472 5.831199 3.485584 9.092096 39 H 6.602424 8.653026 4.894028 3.488953 7.453281 40 H 5.116621 7.203886 2.530374 5.641518 6.201819 41 H 4.204323 4.547541 4.946229 10.732396 4.596321 42 H 7.133410 6.252682 8.281698 14.929373 7.145011 43 H 6.718453 6.108097 7.438956 14.691261 6.991595 44 H 3.263189 3.959253 4.078599 10.952995 4.120610 45 H 2.518832 4.181065 2.755409 9.197160 3.744993 46 H 5.634521 6.954926 3.005711 9.655950 6.660075 47 H 6.637033 7.922930 3.472506 10.548008 7.742516 48 H 6.093258 6.951983 4.187385 11.338393 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386056 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894680 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976360 2.526767 1.506824 2.481731 17 C 7.235574 4.807734 4.826257 3.916739 4.666116 18 C 6.679401 4.390979 4.277584 3.673321 4.351211 19 C 10.347845 8.952922 8.929079 8.921611 9.276500 20 C 7.381908 5.363310 5.288545 4.937793 5.488797 21 C 8.360694 6.397254 6.525880 6.143973 6.774990 22 C 9.231982 7.472141 7.590707 7.341198 7.891811 23 C 9.231171 7.661802 7.625735 7.539916 7.941490 24 C 8.353624 6.824203 6.600964 6.600312 6.883947 25 C 7.386274 5.631979 5.349012 5.240461 5.573496 26 C 3.311765 2.515200 1.525465 2.537185 2.999011 27 C 3.726349 3.582284 2.535855 3.621214 3.663817 28 C 4.387826 4.717550 3.805883 4.764232 4.654448 29 C 4.697798 5.074804 4.347837 5.118541 5.095037 30 C 4.370283 4.385464 3.844169 4.417124 4.637817 31 C 3.680520 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222081 6.632730 7.633731 33 H 1.080404 2.863028 3.589610 4.877038 5.918825 34 H 4.372595 2.656772 1.930887 2.491872 3.088190 35 H 4.918779 2.740787 2.164122 1.091901 2.153851 36 H 8.159100 5.768785 5.885693 4.952571 5.662806 37 H 8.603265 6.548599 6.813769 6.306282 7.047978 38 H 10.065384 8.330693 8.550122 8.270620 8.869495 39 H 8.601510 7.280901 6.943122 7.076740 7.226800 40 H 6.842883 5.148991 4.636387 4.618220 4.802237 41 H 4.011836 3.827208 2.732014 3.865216 3.817211 42 H 5.528076 6.121648 5.430623 6.168660 6.058337 43 H 5.016728 5.061874 4.689567 5.088412 5.348850 44 H 2.727288 1.089852 2.184439 2.817566 4.228836 45 H 3.299552 1.089373 2.176968 2.735076 4.180677 46 H 6.067399 4.219745 2.781301 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452171 2.418935 23 C 6.320396 5.197119 4.266403 1.434304 2.792796 24 C 5.541454 4.933467 3.763015 2.452833 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764734 10.297670 6.772065 27 C 4.878536 7.245945 6.567119 10.543404 7.385562 28 C 6.128154 8.532914 7.915703 11.880041 8.763035 29 C 6.575905 8.988718 8.556736 12.921613 9.554517 30 C 5.869212 8.216298 7.963634 12.731314 9.095977 31 C 4.530113 6.858605 6.612027 11.486150 7.766587 32 H 6.769390 7.957476 7.055214 8.848938 7.132053 33 H 5.741947 7.651899 7.229653 11.266980 8.081215 34 H 2.453669 4.203957 3.189462 7.101988 3.792251 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821018 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671891 3.401659 39 H 6.183451 5.870699 4.631868 2.673201 3.401298 40 H 3.782029 4.021509 2.685943 4.591381 2.147494 41 H 4.901565 7.150109 6.297523 9.789711 6.929748 42 H 7.639267 10.054104 9.632431 13.940119 10.624540 43 H 6.509125 8.770629 8.658553 13.618183 9.865808 44 H 3.392232 5.164223 5.014754 9.866634 6.127706 45 H 2.565417 3.951425 3.545407 8.112960 4.480150 46 H 2.769608 4.794698 4.199913 8.596310 5.102745 47 H 2.685562 4.465655 4.390918 9.442402 5.585116 48 H 3.436812 5.699341 5.407594 10.257402 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036393 9.076670 9.033577 7.932794 6.724835 27 C 8.709859 9.618333 9.377311 8.163374 7.079401 28 C 10.089993 11.000039 10.736930 9.502255 8.441023 29 C 10.843786 11.852814 11.716160 10.536999 9.395260 30 C 10.318868 11.426590 11.451796 10.367498 9.138377 31 C 8.964739 10.095000 10.179225 9.145870 7.886343 32 H 7.897543 8.335264 8.060476 7.304358 6.809304 33 H 9.087452 10.043647 10.099965 9.205154 8.157526 34 H 5.115457 6.004628 5.847290 4.733869 3.548332 35 H 6.797513 8.066116 8.394967 7.543246 6.170642 36 H 2.929035 4.246051 5.260266 5.270399 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272962 9.067186 8.694527 7.427784 6.444705 42 H 11.920662 12.919039 12.754166 11.554668 10.434259 43 H 11.041197 12.201026 12.310002 11.272545 10.010957 44 H 7.082598 8.235385 8.546630 7.776936 6.547549 45 H 5.411769 6.506781 6.803271 6.090312 4.907057 46 H 6.456044 7.444764 7.324436 6.170483 4.939478 47 H 6.779980 7.937462 8.092190 7.129646 5.816536 48 H 7.837403 8.941968 8.944468 7.836953 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640693 5.631301 6.456327 7.219615 7.227906 33 H 3.152484 3.657999 4.063039 4.065634 3.606330 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308858 8.321401 9.603040 10.028555 9.212129 37 H 8.334619 9.148336 10.513965 11.153641 10.504642 38 H 10.052103 10.639376 12.022751 12.845430 12.372760 39 H 8.157781 8.204723 9.491521 10.619051 10.590748 40 H 5.910552 6.148739 7.488541 8.492652 8.328191 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966471 4.032629 45 H 3.460641 4.489144 5.708233 6.127469 5.420821 46 H 3.319629 3.649805 4.730407 5.436796 5.220575 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672754 3.194921 3.929409 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486601 0.000000 33 H 3.113527 4.160248 0.000000 34 H 4.435658 4.990306 4.953286 0.000000 35 H 2.825546 7.126419 4.792965 3.492463 0.000000 36 H 7.857267 8.765679 8.580899 5.244053 5.209955 37 H 9.128945 8.357976 9.264582 5.643341 6.806754 38 H 11.025908 9.087060 10.880689 7.026841 8.932868 39 H 9.444516 7.352898 9.477985 5.018023 8.082229 40 H 7.134414 6.451039 7.575004 2.764771 5.631658 41 H 3.363251 5.289479 4.212875 3.180144 4.519882 42 H 3.383837 8.000979 4.830035 6.932881 6.050257 43 H 2.132238 8.015225 4.114574 6.555060 4.560112 44 H 2.794207 5.157315 2.689432 3.641590 2.568128 45 H 4.096456 4.594614 3.789567 2.556016 3.026348 46 H 4.243850 7.403130 6.244641 2.663187 3.059891 47 H 4.431887 8.588541 6.842326 3.894749 2.516294 48 H 3.073292 7.889853 5.746775 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.709071 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226056 8.822759 10.110528 7.366447 5.468157 42 H 11.089900 12.235957 13.916797 11.595886 9.511482 43 H 9.717336 11.142971 13.115236 11.548812 9.243352 44 H 6.059911 7.092740 9.040053 8.291464 6.109581 45 H 4.859909 5.513353 7.323163 6.660702 4.598812 46 H 5.802615 6.887154 8.469301 6.397166 4.059753 47 H 5.352946 6.961960 8.866389 7.548802 5.158612 48 H 6.692615 8.111358 9.929695 8.104556 5.718486 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965367 4.506807 0.000000 45 H 4.571998 7.185127 6.065805 1.770810 0.000000 46 H 3.491025 6.391106 6.054257 4.763603 4.407403 47 H 4.894166 6.874337 5.987935 4.915780 4.826604 48 H 3.557144 5.135887 4.550705 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798530193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000012 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000023 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2599 450. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000127 0.000000086 -0.000000144 2 9 0.000000223 0.000000605 0.000000312 3 9 0.000000182 0.000000685 0.000000171 4 8 0.000000054 0.000000110 -0.000000002 5 7 0.000000196 -0.000000105 0.000000483 6 7 0.000000166 -0.000000177 0.000000411 7 7 0.000000459 -0.000000101 0.000000718 8 7 -0.000000111 -0.000000022 -0.000000158 9 7 -0.000000476 -0.000001305 -0.000000581 10 6 0.000000296 -0.000000203 0.000000479 11 6 0.000000242 0.000000136 0.000000627 12 6 0.000000190 0.000000127 0.000000247 13 6 0.000000058 0.000000204 0.000000115 14 6 0.000000018 0.000000336 -0.000000070 15 6 -0.000000114 0.000000424 -0.000000270 16 6 -0.000000020 0.000000049 -0.000000117 17 6 -0.000000110 -0.000000242 -0.000000275 18 6 -0.000000172 -0.000000266 -0.000000231 19 6 -0.000000386 -0.000001123 -0.000000525 20 6 -0.000000252 -0.000000460 -0.000000383 21 6 -0.000000256 -0.000000658 -0.000000328 22 6 -0.000000413 -0.000000881 -0.000000379 23 6 -0.000000333 -0.000000916 -0.000000463 24 6 -0.000000311 -0.000000673 -0.000000519 25 6 -0.000000263 -0.000000510 -0.000000387 26 6 0.000000135 0.000000436 0.000000137 27 6 0.000000121 0.000000471 0.000000138 28 6 0.000000179 0.000000681 0.000000188 29 6 0.000000265 0.000000823 0.000000324 30 6 0.000000282 0.000000818 0.000000341 31 6 0.000000229 0.000000620 0.000000242 32 1 0.000000255 -0.000000428 0.000000565 33 1 0.000000346 0.000000297 0.000000643 34 1 -0.000000058 -0.000000010 -0.000000081 35 1 0.000000075 0.000000410 0.000000038 36 1 -0.000000207 -0.000000290 -0.000000295 37 1 -0.000000243 -0.000000696 -0.000000290 38 1 -0.000000367 -0.000001056 -0.000000415 39 1 -0.000000332 -0.000000706 -0.000000498 40 1 -0.000000221 -0.000000339 -0.000000347 41 1 0.000000069 0.000000342 0.000000062 42 1 0.000000316 0.000000987 0.000000362 43 1 0.000000339 0.000000943 0.000000429 44 1 0.000000248 0.000000210 0.000000408 45 1 0.000000096 -0.000000101 0.000000209 46 1 -0.000000115 0.000000352 -0.000000328 47 1 -0.000000115 0.000000503 -0.000000357 48 1 -0.000000036 0.000000610 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 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= 2.73D-12 DEPred=-4.00D-11 R=-6.82D-02 Trust test=-6.82D-02 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00277 0.00360 0.00421 0.00710 0.00818 Eigenvalues --- 0.01027 0.01156 0.01270 0.01646 0.01653 Eigenvalues --- 0.01833 0.01954 0.02022 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02346 0.02399 0.02519 Eigenvalues --- 0.02575 0.02884 0.03024 0.03280 0.04515 Eigenvalues --- 0.04785 0.05065 0.05133 0.05453 0.05517 Eigenvalues --- 0.05620 0.05866 0.06098 0.06736 0.07008 Eigenvalues --- 0.07731 0.08443 0.08772 0.09509 0.12559 Eigenvalues --- 0.14924 0.15576 0.15798 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16337 0.17550 0.18133 Eigenvalues --- 0.19186 0.19437 0.21212 0.22007 0.22125 Eigenvalues --- 0.22907 0.23130 0.23478 0.23635 0.23904 Eigenvalues --- 0.24165 0.24601 0.24896 0.24981 0.25098 Eigenvalues --- 0.25131 0.25725 0.26182 0.26419 0.26984 Eigenvalues --- 0.28733 0.29547 0.30210 0.30513 0.31926 Eigenvalues --- 0.33298 0.33429 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35603 0.35616 0.35814 Eigenvalues --- 0.35997 0.36033 0.36278 0.36518 0.38739 Eigenvalues --- 0.39370 0.40256 0.41055 0.42497 0.42836 Eigenvalues --- 0.43402 0.43654 0.46092 0.46316 0.46672 Eigenvalues --- 0.47222 0.47439 0.47737 0.47968 0.48373 Eigenvalues --- 0.48551 0.49544 0.50595 0.51431 0.52554 Eigenvalues --- 0.52964 0.53833 0.55590 0.57674 0.60626 Eigenvalues --- 0.65400 0.66995 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.97336700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76593496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 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-0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.044380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927262 6.670276 2 9 0 -1.999781 10.813989 2.821647 3 9 0 2.357985 9.390869 -0.063535 4 8 0 1.085913 8.421957 4.459201 5 7 0 1.126919 11.192015 5.092787 6 7 0 2.131402 10.913707 5.954343 7 7 0 2.718904 12.602310 4.576996 8 7 0 -0.490005 7.382037 6.489536 9 7 0 3.765242 4.253749 11.995095 10 6 0 3.058264 11.782578 5.605686 11 6 0 1.499057 12.197945 4.282327 12 6 0 -0.103091 10.428072 5.111496 13 6 0 -0.055681 9.191852 4.174609 14 6 0 -1.349053 8.335756 4.370749 15 6 0 -1.361816 7.112867 3.442863 16 6 0 -1.474881 7.878246 5.800913 17 6 0 -2.192347 7.232034 8.032920 18 6 0 -0.872891 7.015630 7.765425 19 6 0 2.983647 4.723220 11.282514 20 6 0 0.122260 6.433585 8.683381 21 6 0 -0.113967 6.374928 10.060930 22 6 0 0.817840 5.813047 10.915500 23 6 0 2.013634 5.304230 10.400057 24 6 0 2.264820 5.365324 9.026992 25 6 0 1.323986 5.926375 8.180235 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173753 9.302383 1.959471 28 6 0 1.274970 9.743788 0.651900 29 6 0 0.308092 10.531840 0.054439 30 6 0 -0.803974 10.887746 0.806874 31 6 0 -0.902305 10.445330 2.112532 32 1 0 4.010765 11.832264 6.114277 33 1 0 0.857138 12.599587 3.511680 34 1 0 0.928658 7.988718 5.319976 35 1 0 -2.207871 8.968112 4.136644 36 1 0 -2.742472 7.007113 8.933757 37 1 0 -1.027080 6.786635 10.475322 38 1 0 0.628455 5.773515 11.981768 39 1 0 3.192756 4.971415 8.629086 40 1 0 1.513677 5.968946 7.115005 41 1 0 1.952162 8.688734 2.391539 42 1 0 0.426745 10.856157 -0.972140 43 1 0 -1.595482 11.502509 0.395466 44 1 0 -0.928332 11.083140 4.832853 45 1 0 -0.246550 10.104540 6.141778 46 1 0 -0.475969 6.499784 3.616250 47 1 0 -2.249461 6.504248 3.627347 48 1 0 -1.371535 7.421344 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233782 4.797093 0.000000 5 N 5.475597 3.882942 5.598867 2.841889 0.000000 6 N 5.959730 5.185595 6.211701 3.088254 1.352301 7 N 7.659726 5.342783 5.654922 4.489531 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368213 9 N 9.343158 12.665875 13.182600 9.019006 10.136179 10 C 7.239532 5.854303 6.192797 4.061819 2.083729 11 C 6.630867 4.036184 5.244421 3.802638 1.344332 12 C 4.115611 2.998295 5.823541 2.421511 1.448061 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699388 3.806733 5.596520 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326520 9.535128 4.993433 5.945027 18 C 2.540488 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555012 12.284593 7.989972 9.143602 20 C 3.985441 7.619116 9.500134 4.767174 6.045193 21 C 4.700883 8.698781 10.849481 6.083536 7.030403 22 C 6.073393 9.922644 11.649552 6.968649 7.933019 23 C 6.759393 10.193000 11.238592 6.773084 7.976176 24 C 6.291683 9.294142 9.942403 5.621169 7.122015 25 C 4.977408 7.978136 9.001756 4.486725 6.107219 26 C 5.270904 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651701 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831940 3.614321 2.348999 4.945557 5.146966 30 C 6.918255 2.344078 3.605030 4.794923 4.710625 31 C 5.604863 1.357647 4.059144 3.681562 3.682011 32 H 8.023403 6.928561 6.845251 4.787926 3.125689 33 H 6.819190 3.438966 5.032950 4.289840 2.133997 34 H 4.132133 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238908 10.613587 6.056399 6.873037 37 H 4.424730 8.703130 11.371377 6.582760 7.281398 38 H 6.770795 10.780623 12.695112 7.988275 8.778762 39 H 7.115422 9.737785 9.787241 5.808009 7.447748 40 H 4.918458 7.365579 7.997115 3.640541 5.614213 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554187 4.505509 5.761391 5.438079 44 H 4.186788 2.294645 6.135005 3.358376 2.074482 45 H 3.531360 3.821048 6.767484 2.727198 2.041910 46 H 4.197096 4.643895 5.470876 2.616254 5.173629 47 H 3.436924 4.391510 6.571434 3.936281 5.960085 48 H 4.593326 3.476459 4.882472 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430677 6.419202 0.000000 9 N 9.138663 11.217018 7.629187 0.000000 10 C 1.317411 1.358429 5.721553 9.899880 0.000000 11 C 2.201082 1.318472 5.658719 11.301886 2.086848 12 C 2.437045 3.602312 3.365565 10.023482 3.474633 13 C 3.303872 4.414914 2.970346 10.007214 4.296103 14 C 4.611633 5.898668 2.477256 10.047360 5.729755 15 C 5.740774 6.933434 3.180364 10.373136 6.783886 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047314 8.056281 2.302716 7.749960 7.359880 18 C 5.244121 7.367365 1.381575 6.857869 6.545400 19 C 8.212056 10.349595 6.489084 1.157180 9.059055 20 C 5.617454 7.852269 2.467263 5.384278 6.834037 21 C 6.519683 8.768066 3.729683 4.825832 7.691225 22 C 7.235693 9.480757 4.874561 3.504870 8.297525 23 C 7.158525 9.363088 5.087010 2.591483 8.126884 24 C 6.343778 8.507797 4.253807 3.506637 7.315466 25 C 5.520869 7.713445 2.875409 4.828102 6.628057 26 C 4.036648 4.379922 4.430532 11.347598 4.669411 27 C 4.412761 4.486473 5.193969 11.529019 4.795585 28 C 5.497098 5.065814 6.539954 12.845624 5.645955 29 C 6.187014 5.527421 7.208931 13.926434 6.320137 30 C 5.925668 5.437299 6.684401 13.786368 6.224646 31 C 4.917546 4.882550 5.358350 12.561318 5.447611 32 H 2.097935 2.150607 6.340527 9.595738 1.080922 33 H 3.229944 2.145013 6.156724 12.250649 3.146001 34 H 3.225612 5.004221 1.936115 8.158028 4.360072 35 H 5.091037 6.137949 3.317047 10.938855 6.149105 36 H 6.920479 8.950655 3.344906 7.700853 8.217643 37 H 6.888250 9.090914 4.065642 5.629527 8.084729 38 H 8.062895 10.287520 5.831202 3.485584 9.092153 39 H 6.602390 8.653007 4.894027 3.488954 7.453253 40 H 5.116579 7.203858 2.530371 5.641518 6.201783 41 H 4.204308 4.547548 4.946232 10.732410 4.596311 42 H 7.133395 6.252675 8.281699 14.929385 7.144994 43 H 6.718442 6.108084 7.438955 14.691266 6.991580 44 H 3.263191 3.959251 4.078589 10.952987 4.120611 45 H 2.518837 4.181066 2.755400 9.197149 3.744997 46 H 5.634516 6.954931 3.005717 9.655961 6.660073 47 H 6.637032 7.922931 3.472509 10.548014 7.742515 48 H 6.093252 6.951984 4.187390 11.338403 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235584 4.807741 4.826261 3.916738 4.666112 18 C 6.679409 4.390979 4.277586 3.673322 4.351212 19 C 10.347856 8.952918 8.929082 8.921614 9.276507 20 C 7.381916 5.363308 5.288547 4.937794 5.488801 21 C 8.360719 6.397265 6.525890 6.143976 6.774990 22 C 9.232006 7.472150 7.590716 7.341201 7.891813 23 C 9.231181 7.661799 7.625738 7.539918 7.941497 24 C 8.353618 6.824186 6.600959 6.600313 6.883958 25 C 7.386265 5.631960 5.349006 5.240461 5.573507 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621213 3.663815 28 C 4.387836 4.717552 3.805883 4.764230 4.654445 29 C 4.697801 5.074806 4.347838 5.118539 5.095035 30 C 4.370280 4.385466 3.844169 4.417123 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372603 2.656768 1.930886 2.491873 3.088193 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159111 5.768793 5.885697 4.952570 5.662801 37 H 8.603303 6.548622 6.813785 6.306286 7.047975 38 H 10.065418 8.330708 8.550135 8.270624 8.869495 39 H 8.601492 7.280876 6.943112 7.076740 7.226814 40 H 6.842857 5.148960 4.636371 4.618219 4.802253 41 H 4.011851 3.827209 2.732014 3.865215 3.817209 42 H 5.528080 6.121650 5.430623 6.168658 6.058335 43 H 5.016721 5.061876 4.689567 5.088411 5.348849 44 H 2.727285 1.089852 2.184439 2.817563 4.228835 45 H 3.299551 1.089373 2.176967 2.735078 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297676 6.772068 27 C 4.878536 7.245948 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880052 8.763040 29 C 6.575904 8.988719 8.556738 12.921622 9.554521 30 C 5.869211 8.216298 7.963635 12.731320 9.095979 31 C 4.530113 6.858606 6.612028 11.486154 7.766588 32 H 6.769400 7.957506 7.055236 8.848963 7.132076 33 H 5.741948 7.651901 7.229656 11.266989 8.081220 34 H 2.453672 4.203963 3.189468 7.101994 3.792257 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631868 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789724 6.929755 42 H 7.639266 10.054104 9.632432 13.940129 10.624544 43 H 6.509124 8.770628 8.658552 13.618186 9.865808 44 H 3.392227 5.164221 5.014747 9.866624 6.127697 45 H 2.565419 3.951435 3.545406 8.112949 4.480143 46 H 2.769609 4.794696 4.199916 8.596320 5.102752 47 H 2.685560 4.465647 4.390917 9.442408 5.585117 48 H 3.436812 5.699337 5.407595 10.257411 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076680 9.033583 7.932792 6.724831 27 C 8.709872 9.618347 9.377320 8.163376 7.079400 28 C 10.090006 11.000053 10.736939 9.502258 8.441023 29 C 10.843796 11.852826 11.716168 10.537000 9.395259 30 C 10.318876 11.426599 11.451801 10.367496 9.138373 31 C 8.964747 10.095007 10.179228 9.145867 7.886339 32 H 7.897595 8.335315 8.060501 7.304351 6.809294 33 H 9.087469 10.043665 10.099973 9.205150 8.157518 34 H 5.115470 6.004641 5.847297 4.733867 3.548327 35 H 6.797515 8.066117 8.394968 7.543245 6.170640 36 H 2.929030 4.246047 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272977 9.067202 8.694538 7.427788 6.444705 42 H 11.920672 12.919051 12.754175 11.554670 10.434258 43 H 11.041204 12.201033 12.310005 11.272542 10.010953 44 H 7.082601 8.235385 8.546620 7.776916 6.547527 45 H 5.411778 6.506786 6.803261 6.090288 4.907031 46 H 6.456046 7.444769 7.324446 6.170498 4.939493 47 H 6.779974 7.937459 8.092195 7.129659 5.816549 48 H 7.837405 8.941971 8.944476 7.836964 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640680 5.631283 6.456305 7.219594 7.227888 33 H 3.152499 3.658025 4.063067 4.065654 3.606338 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091856 36 H 7.308861 8.321403 9.603041 10.028555 9.212129 37 H 8.334635 9.148354 10.513982 11.153656 10.504655 38 H 10.052117 10.639394 12.022769 12.845445 12.372772 39 H 8.157775 8.204720 9.491520 10.619048 10.590743 40 H 5.910540 6.148730 7.488534 8.492645 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319628 3.649803 4.730404 5.436793 5.220574 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486587 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990305 4.953298 0.000000 35 H 2.825545 7.126418 4.792960 3.492464 0.000000 36 H 7.857268 8.765715 8.580901 5.244060 5.209953 37 H 9.128958 8.358048 9.264609 5.643360 6.806758 38 H 11.025920 9.087129 10.880714 7.026858 8.932871 39 H 9.444509 7.352867 9.477972 5.018015 8.082227 40 H 7.134403 6.451000 7.574984 2.764752 5.631656 41 H 3.363251 5.289462 4.212905 3.180145 4.519881 42 H 3.383837 8.000956 4.830055 6.932881 6.050255 43 H 2.132238 8.015208 4.114574 6.555060 4.560110 44 H 2.794213 5.157317 2.689426 3.641585 2.568126 45 H 4.096458 4.594619 3.789564 2.556008 3.026353 46 H 4.243850 7.403125 6.244654 2.663190 3.059891 47 H 4.431887 8.588539 6.842331 3.894751 2.516294 48 H 3.073292 7.889845 5.746785 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822778 10.110549 7.366446 5.468148 42 H 11.089900 12.235971 13.916812 11.595885 9.511475 43 H 9.717334 11.142982 13.115246 11.548806 9.243343 44 H 6.059910 7.092753 9.040060 8.291437 6.109549 45 H 4.859921 5.513377 7.323176 6.660668 4.598772 46 H 5.802612 6.887153 8.469304 6.397185 4.059774 47 H 5.352936 6.961948 8.866382 7.548821 5.158635 48 H 6.692610 8.111356 9.929696 8.104571 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065809 1.770809 0.000000 46 H 3.491022 6.391103 6.054256 4.763602 4.407401 47 H 4.894164 6.874334 5.987934 4.915778 4.826605 48 H 3.557143 5.135884 4.550704 4.420699 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793720285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000010 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000098 0.000000071 -0.000000149 2 9 0.000000246 0.000000589 0.000000305 3 9 0.000000191 0.000000698 0.000000168 4 8 0.000000029 0.000000087 -0.000000046 5 7 0.000000249 0.000000088 0.000000314 6 7 0.000000270 -0.000000254 0.000000641 7 7 0.000000231 -0.000000192 0.000000615 8 7 -0.000000082 -0.000000105 -0.000000309 9 7 -0.000000630 -0.000001182 -0.000000767 10 6 0.000000174 -0.000000207 0.000000509 11 6 0.000000462 0.000000206 0.000000574 12 6 0.000000071 -0.000000106 0.000000262 13 6 0.000000045 0.000000328 0.000000032 14 6 0.000000028 0.000000243 0.000000032 15 6 -0.000000030 0.000000499 -0.000000224 16 6 -0.000000151 0.000000140 -0.000000227 17 6 -0.000000242 -0.000000205 -0.000000259 18 6 -0.000000231 -0.000000248 -0.000000106 19 6 0.000000032 -0.000001404 -0.000000098 20 6 -0.000000190 -0.000000531 -0.000000266 21 6 -0.000000249 -0.000000631 -0.000000391 22 6 -0.000000444 -0.000000797 -0.000000411 23 6 -0.000000551 -0.000000787 -0.000000602 24 6 -0.000000317 -0.000000735 -0.000000606 25 6 -0.000000360 -0.000000519 -0.000000388 26 6 0.000000116 0.000000438 0.000000246 27 6 0.000000179 0.000000464 0.000000119 28 6 0.000000141 0.000000668 0.000000240 29 6 0.000000293 0.000000862 0.000000295 30 6 0.000000295 0.000000793 0.000000340 31 6 0.000000200 0.000000642 0.000000305 32 1 0.000000239 -0.000000386 0.000000599 33 1 0.000000376 0.000000217 0.000000642 34 1 -0.000000038 -0.000000058 -0.000000038 35 1 0.000000047 0.000000432 0.000000003 36 1 -0.000000157 -0.000000274 -0.000000302 37 1 -0.000000217 -0.000000621 -0.000000296 38 1 -0.000000308 -0.000001014 -0.000000384 39 1 -0.000000326 -0.000000772 -0.000000488 40 1 -0.000000243 -0.000000363 -0.000000415 41 1 0.000000082 0.000000345 0.000000048 42 1 0.000000298 0.000000988 0.000000375 43 1 0.000000340 0.000000933 0.000000412 44 1 0.000000229 0.000000256 0.000000320 45 1 0.000000140 -0.000000040 0.000000273 46 1 -0.000000152 0.000000357 -0.000000334 47 1 -0.000000153 0.000000473 -0.000000361 48 1 -0.000000034 0.000000613 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001404 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000077 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.14D-11 DEPred=-1.04D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00277 0.00360 0.00421 0.00710 0.00818 Eigenvalues --- 0.01027 0.01156 0.01270 0.01646 0.01653 Eigenvalues --- 0.01833 0.01954 0.02022 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02346 0.02399 0.02519 Eigenvalues --- 0.02575 0.02884 0.03024 0.03280 0.04515 Eigenvalues --- 0.04785 0.05065 0.05133 0.05453 0.05517 Eigenvalues --- 0.05620 0.05866 0.06098 0.06736 0.07008 Eigenvalues --- 0.07731 0.08443 0.08772 0.09509 0.12559 Eigenvalues --- 0.14924 0.15576 0.15798 0.15920 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16337 0.17550 0.18133 Eigenvalues --- 0.19186 0.19437 0.21212 0.22007 0.22125 Eigenvalues --- 0.22907 0.23130 0.23478 0.23635 0.23904 Eigenvalues --- 0.24165 0.24601 0.24896 0.24981 0.25098 Eigenvalues --- 0.25131 0.25725 0.26182 0.26419 0.26984 Eigenvalues --- 0.28733 0.29547 0.30210 0.30513 0.31926 Eigenvalues --- 0.33298 0.33429 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35573 0.35603 0.35616 0.35814 Eigenvalues --- 0.35997 0.36033 0.36278 0.36518 0.38739 Eigenvalues --- 0.39370 0.40256 0.41055 0.42497 0.42836 Eigenvalues --- 0.43402 0.43654 0.46092 0.46316 0.46672 Eigenvalues --- 0.47222 0.47439 0.47737 0.47968 0.48373 Eigenvalues --- 0.48551 0.49544 0.50595 0.51431 0.52554 Eigenvalues --- 0.52964 0.53833 0.55590 0.57674 0.60626 Eigenvalues --- 0.65400 0.66995 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.09657156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76593496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00001 0.00001 1.25202 D6 -0.85721 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95497 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11610 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 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0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.109668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670279 2 9 0 -1.999792 10.813976 2.821632 3 9 0 2.358000 9.390884 -0.063524 4 8 0 1.085909 8.421968 4.459206 5 7 0 1.126904 11.192015 5.092800 6 7 0 2.131361 10.913721 5.954390 7 7 0 2.718912 12.602288 4.577020 8 7 0 -0.490007 7.382033 6.489530 9 7 0 3.765256 4.253749 11.995077 10 6 0 3.058239 11.782578 5.605739 11 6 0 1.499070 12.197926 4.282328 12 6 0 -0.103109 10.428078 5.111490 13 6 0 -0.055688 9.191856 4.174607 14 6 0 -1.349056 8.335753 4.370746 15 6 0 -1.361811 7.112863 3.442861 16 6 0 -1.474884 7.878243 5.800910 17 6 0 -2.192343 7.232040 8.032921 18 6 0 -0.872889 7.015631 7.765422 19 6 0 2.983659 4.723219 11.282499 20 6 0 0.122265 6.433586 8.683375 21 6 0 -0.113938 6.374974 10.060930 22 6 0 0.817871 5.813093 10.915497 23 6 0 2.013642 5.304229 10.400045 24 6 0 2.264802 5.365279 9.026973 25 6 0 1.323967 5.926331 8.180219 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173757 9.302391 1.959476 28 6 0 1.274978 9.743796 0.651905 29 6 0 0.308098 10.531842 0.054439 30 6 0 -0.803975 10.887740 0.806866 31 6 0 -0.902310 10.445324 2.112525 32 1 0 4.010726 11.832269 6.114355 33 1 0 0.857175 12.599554 3.511655 34 1 0 0.928652 7.988725 5.319979 35 1 0 -2.207877 8.968104 4.136638 36 1 0 -2.742464 7.007123 8.933762 37 1 0 -1.027031 6.786719 10.475328 38 1 0 0.628508 5.773596 11.981771 39 1 0 3.192721 4.971334 8.629060 40 1 0 1.513637 5.968869 7.114984 41 1 0 1.952168 8.688747 2.391549 42 1 0 0.426755 10.856159 -0.972140 43 1 0 -1.595485 11.502498 0.395454 44 1 0 -0.928344 11.083147 4.832833 45 1 0 -0.246585 10.104551 6.141772 46 1 0 -0.475961 6.499785 3.616250 47 1 0 -2.249453 6.504240 3.627343 48 1 0 -1.371530 7.421339 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233782 4.797093 0.000000 5 N 5.475579 3.882956 5.598870 2.841880 0.000000 6 N 5.959693 5.185610 6.211737 3.088263 1.352301 7 N 7.659709 5.342810 5.654911 4.489505 2.188467 8 N 2.551626 5.245108 7.422206 2.772579 4.368206 9 N 9.343158 12.665878 13.182579 9.018997 10.136167 10 C 7.239500 5.854325 6.192824 4.061812 2.083728 11 C 6.630860 4.036209 5.244394 3.802610 1.344331 12 C 4.115600 2.998296 5.823538 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994128 5.875229 2.438097 3.848373 15 C 3.699396 3.806728 5.596526 2.956019 5.055243 16 C 1.735502 4.215466 7.167333 2.941678 4.272213 17 C 1.718857 6.326522 9.535127 4.993426 5.945008 18 C 2.540487 6.335487 8.796185 4.092156 5.346425 19 C 8.188875 11.555015 12.284575 7.989964 9.143590 20 C 3.985441 7.619119 9.500125 4.767167 6.045178 21 C 4.700885 8.698771 10.849459 6.083513 7.030355 22 C 6.073394 9.922636 11.649527 6.968627 7.932976 23 C 6.759392 10.193003 11.238576 6.773075 7.976163 24 C 6.291680 9.294155 9.942400 5.621177 7.122035 25 C 4.977405 7.978151 9.001758 4.486737 6.107243 26 C 5.270903 2.370839 3.620097 2.358620 3.018036 27 C 6.426838 3.619339 2.345802 2.651700 3.659316 28 C 7.588977 4.071502 1.345110 4.034665 4.673415 29 C 7.831944 3.614321 2.348999 4.945557 5.146975 30 C 6.918258 2.344078 3.605030 4.794922 4.710637 31 C 5.604863 1.357647 4.059144 3.681562 3.682023 32 H 8.023363 6.928584 6.845294 4.787925 3.125689 33 H 6.819197 3.438994 5.032886 4.289802 2.133996 34 H 4.132126 4.774889 5.743795 0.976401 3.217450 35 H 2.844802 2.275913 6.218306 3.354302 4.120775 36 H 2.454511 7.238910 10.613586 6.056392 6.873014 37 H 4.424733 8.703110 11.371346 6.582726 7.281324 38 H 6.770799 10.780609 12.695079 7.988246 8.778701 39 H 7.115418 9.737807 9.787247 5.808030 7.447792 40 H 4.918451 7.365604 7.997131 3.640577 5.614272 41 H 6.570812 4.507722 2.585551 2.257606 3.774145 42 H 8.863670 4.503623 2.588884 5.988263 6.114450 43 H 7.352680 2.554187 4.505509 5.761390 5.438094 44 H 4.186794 2.294642 6.134991 3.358375 2.074483 45 H 3.531337 3.821040 6.767486 2.727206 2.041909 46 H 4.197104 4.643891 5.470879 2.616258 5.173625 47 H 3.436937 4.391506 6.571441 3.936283 5.960083 48 H 4.593333 3.476452 4.882480 3.361008 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430662 6.419184 0.000000 9 N 9.138640 11.216974 7.629186 0.000000 10 C 1.317411 1.358429 5.721532 9.899838 0.000000 11 C 2.201082 1.318472 5.658709 11.301860 2.086848 12 C 2.437044 3.602312 3.365572 10.023490 3.474633 13 C 3.303881 4.414906 2.970346 10.007211 4.296105 14 C 4.611632 5.898664 2.477255 10.047357 5.729752 15 C 5.740779 6.933426 3.180360 10.373127 6.783886 16 C 4.716215 6.434472 1.300156 8.886154 5.985910 17 C 6.047270 8.056255 2.302716 7.749960 7.359838 18 C 5.244088 7.367338 1.381575 6.857869 6.545363 19 C 8.212032 10.349554 6.489083 1.157180 9.059013 20 C 5.617423 7.852236 2.467263 5.384278 6.833996 21 C 6.519606 8.767996 3.729678 4.825833 7.691139 22 C 7.235623 9.480687 4.874557 3.504872 8.297441 23 C 7.158498 9.363049 5.087008 2.591484 8.126842 24 C 6.343799 8.507796 4.253809 3.506637 7.315471 25 C 5.520893 7.713450 2.875412 4.828102 6.628067 26 C 4.036672 4.379925 4.430531 11.347591 4.669429 27 C 4.412791 4.486464 5.193966 11.529005 4.795605 28 C 5.497132 5.065812 6.539951 12.845609 5.645982 29 C 6.187046 5.527433 7.208930 13.926423 6.320169 30 C 5.925695 5.437322 6.684402 13.786362 6.224677 31 C 4.917569 4.882569 5.358351 12.561315 5.447636 32 H 2.097936 2.150607 6.340501 9.595683 1.080922 33 H 3.229944 2.145012 6.156717 12.250627 3.146001 34 H 3.225614 5.004197 1.936109 8.158022 4.360059 35 H 5.091034 6.137954 3.317047 10.938854 6.149105 36 H 6.920429 8.950626 3.344905 7.700854 8.217595 37 H 6.888139 9.090818 4.065634 5.629529 8.084611 38 H 8.062802 10.287427 5.831196 3.485585 9.092043 39 H 6.602447 8.653033 4.894031 3.488954 7.453295 40 H 5.116651 7.203901 2.530378 5.641519 6.201840 41 H 4.204337 4.547525 4.946228 10.732393 4.596324 42 H 7.133429 6.252690 8.281698 14.929372 7.145029 43 H 6.718468 6.108114 7.438957 14.691262 6.991613 44 H 3.263187 3.959255 4.078607 10.953005 4.120610 45 H 2.518828 4.181066 2.755412 9.197170 3.744992 46 H 5.634523 6.954915 3.005711 9.655949 6.660070 47 H 6.637033 7.922925 3.472504 10.548005 7.742512 48 H 6.093265 6.951981 4.187385 11.338393 6.996039 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386050 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894676 3.919094 2.561956 1.535120 0.000000 16 C 5.459867 2.976360 2.526767 1.506824 2.481731 17 C 7.235571 4.807735 4.826257 3.916739 4.666116 18 C 6.679394 4.390980 4.277584 3.673321 4.351211 19 C 10.347832 8.952927 8.929080 8.921612 9.276499 20 C 7.381898 5.363312 5.288545 4.937793 5.488797 21 C 8.360670 6.397243 6.525873 6.143970 6.774992 22 C 9.231958 7.472134 7.590701 7.341196 7.891813 23 C 9.231158 7.661806 7.625735 7.539915 7.941489 24 C 8.353626 6.824217 6.600971 6.600314 6.883944 25 C 7.386278 5.631995 5.349021 5.240463 5.573492 26 C 3.311762 2.515200 1.525465 2.537185 2.999011 27 C 3.726337 3.582283 2.535855 3.621215 3.663819 28 C 4.387817 4.717549 3.805883 4.764233 4.654449 29 C 4.697797 5.074803 4.347838 5.118542 5.095038 30 C 4.370290 4.385463 3.844169 4.417124 4.637817 31 C 3.680527 3.103678 2.557369 3.122409 3.617490 32 H 3.130247 4.461068 5.222081 6.632727 7.633729 33 H 1.080404 2.863028 3.589601 4.877037 5.918818 34 H 4.372581 2.656772 1.930887 2.491872 3.088191 35 H 4.918783 2.740786 2.164121 1.091901 2.153851 36 H 8.159098 5.768786 5.885693 4.952571 5.662807 37 H 8.603231 6.548578 6.813756 6.306277 7.047981 38 H 10.065352 8.330679 8.550113 8.270617 8.869497 39 H 8.601521 7.280923 6.943134 7.076743 7.226795 40 H 6.842901 5.149019 4.636404 4.618224 4.802230 41 H 4.011817 3.827208 2.732014 3.865218 3.817214 42 H 5.528077 6.121647 5.430623 6.168661 6.058338 43 H 5.016740 5.061874 4.689567 5.088413 5.348849 44 H 2.727292 1.089853 2.184439 2.817570 4.228838 45 H 3.299554 1.089373 2.176968 2.735072 4.180675 46 H 6.067389 4.219745 2.781301 2.168487 1.091173 47 H 6.848247 4.712323 3.512176 2.172051 1.091955 48 H 5.883341 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718025 3.027730 2.501161 3.716938 1.398887 22 C 5.973322 4.402731 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933465 3.763014 2.452834 2.418638 25 C 4.159884 3.753799 2.486927 3.718360 1.398057 26 C 3.869732 6.254623 5.764734 10.297670 6.772064 27 C 4.878536 7.245945 6.567119 10.543402 7.385561 28 C 6.128155 8.532915 7.915702 11.880039 8.763033 29 C 6.575906 8.988720 8.556736 12.921612 9.554516 30 C 5.869213 8.216300 7.963635 12.731315 9.095977 31 C 4.530114 6.858606 6.612028 11.486151 7.766587 32 H 6.769378 7.957454 7.055191 8.848908 7.132025 33 H 5.741948 7.651903 7.229651 11.266970 8.081210 34 H 2.453667 4.203955 3.189460 7.101988 3.792249 35 H 2.120113 4.265582 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821014 2.742555 2.723921 4.582051 2.157934 38 H 6.859798 5.067314 4.644829 2.671892 3.401659 39 H 6.183452 5.870697 4.631868 2.673202 3.401298 40 H 3.782031 4.021504 2.685943 4.591382 2.147494 41 H 4.901566 7.150108 6.297522 9.789708 6.929746 42 H 7.639268 10.054106 9.632431 13.940118 10.624540 43 H 6.509126 8.770631 8.658554 13.618184 9.865808 44 H 3.392240 5.164232 5.014763 9.866643 6.127714 45 H 2.565414 3.951422 3.545409 8.112970 4.480154 46 H 2.769609 4.794700 4.199915 8.596310 5.102746 47 H 2.685561 4.465655 4.390917 9.442400 5.585114 48 H 3.436812 5.699342 5.407594 10.257402 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036386 9.076664 9.033577 7.932800 6.724842 27 C 8.709851 9.618325 9.377309 8.163379 7.079406 28 C 10.089985 11.000032 10.736927 9.502259 8.441028 29 C 10.843779 11.852808 11.716159 10.537003 9.395266 30 C 10.318862 11.426585 11.451796 10.367503 9.138383 31 C 8.964733 10.094995 10.179225 9.145876 7.886350 32 H 7.897492 8.335213 8.060446 7.304352 6.809301 33 H 9.087435 10.043629 10.099956 9.205156 8.157530 34 H 5.115448 6.004621 5.847289 4.733875 3.548340 35 H 6.797510 8.066113 8.394967 7.543248 6.170644 36 H 2.929040 4.246054 5.260264 5.270395 4.274553 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272953 9.067178 8.694524 7.427788 6.444710 42 H 11.920655 12.919033 12.754165 11.554672 10.434264 43 H 11.041192 12.201022 12.310003 11.272550 10.010964 44 H 7.082596 8.235384 8.546638 7.776954 6.547568 45 H 5.411760 6.506776 6.803279 6.090333 4.907079 46 H 6.456047 7.444767 7.324436 6.170479 4.939474 47 H 6.779984 7.937465 8.092187 7.129638 5.816527 48 H 7.837405 8.941969 8.944468 7.836951 6.554077 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640704 5.631314 6.456345 7.219636 7.227926 33 H 3.152472 3.657973 4.063014 4.065619 3.606328 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987518 5.043784 4.091860 36 H 7.308859 8.321401 9.603040 10.028557 9.212131 37 H 8.334606 9.148323 10.513952 11.153629 10.504631 38 H 10.052093 10.639365 12.022740 12.845420 12.372751 39 H 8.157792 8.204732 9.491530 10.619060 10.590758 40 H 5.910566 6.148752 7.488553 8.492664 8.328203 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980716 4.912092 4.966465 4.032624 45 H 3.460641 4.489146 5.708234 6.127469 5.420819 46 H 3.319627 3.649804 4.730405 5.436794 5.220573 47 H 4.009144 4.725442 5.636451 5.960562 5.409212 48 H 2.672755 3.194925 3.929413 4.240295 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486616 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990295 4.953271 0.000000 35 H 2.825547 7.126418 4.792971 3.492462 0.000000 36 H 7.857269 8.765653 8.580906 5.244051 5.209955 37 H 9.128933 8.357910 9.264558 5.643327 6.806749 38 H 11.025900 9.086996 10.880665 7.026831 8.932865 39 H 9.444527 7.352912 9.477994 5.018035 8.082233 40 H 7.134427 6.451060 7.575019 2.764791 5.631663 41 H 3.363252 5.289487 4.212845 3.180144 4.519884 42 H 3.383837 8.001003 4.830021 6.932881 6.050260 43 H 2.132238 8.015247 4.114581 6.555060 4.560113 44 H 2.794203 5.157314 2.689438 3.641592 2.568132 45 H 4.096454 4.594612 3.789570 2.556021 3.026341 46 H 4.243847 7.403126 6.244628 2.663188 3.059891 47 H 4.431887 8.588537 6.842323 3.894748 2.516295 48 H 3.073290 7.889858 5.746768 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316833 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282014 4.950821 4.296450 0.000000 40 H 4.743451 4.291362 4.950475 2.471199 0.000000 41 H 8.226056 8.822745 10.110516 7.366457 5.468170 42 H 11.089902 12.235945 13.916787 11.595895 9.511492 43 H 9.717338 11.142960 13.115228 11.548822 9.243364 44 H 6.059920 7.092728 9.040046 8.291488 6.109610 45 H 4.859906 5.513330 7.323152 6.660732 4.598846 46 H 5.802617 6.887159 8.469306 6.397160 4.059743 47 H 5.352946 6.961968 8.866395 7.548790 5.158596 48 H 6.692615 8.111360 9.929697 8.104553 5.718481 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965360 4.506802 0.000000 45 H 4.572000 7.185126 6.065802 1.770810 0.000000 46 H 3.491025 6.391104 6.054254 4.763605 4.407404 47 H 4.894168 6.874339 5.987935 4.915784 4.826601 48 H 3.557150 5.135889 4.550702 4.420697 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724360 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4800153332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000025 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000266 0.000000118 -0.000000152 2 9 0.000000226 0.000000607 0.000000330 3 9 0.000000122 0.000000691 0.000000211 4 8 -0.000000007 0.000000127 0.000000018 5 7 0.000000096 0.000000107 0.000000657 6 7 0.000000230 -0.000000410 0.000000074 7 7 0.000000216 0.000000158 0.000000849 8 7 -0.000000074 -0.000000129 -0.000000061 9 7 -0.000000331 -0.000001396 -0.000000439 10 6 0.000000374 -0.000000221 0.000000596 11 6 0.000000449 -0.000000131 0.000000360 12 6 0.000000184 0.000000363 0.000000338 13 6 0.000000143 0.000000027 0.000000163 14 6 -0.000000049 0.000000383 -0.000000182 15 6 -0.000000103 0.000000387 -0.000000293 16 6 -0.000000004 0.000000059 -0.000000021 17 6 -0.000000042 -0.000000167 -0.000000264 18 6 -0.000000105 -0.000000266 -0.000000392 19 6 -0.000000811 -0.000000869 -0.000000913 20 6 -0.000000252 -0.000000441 -0.000000392 21 6 -0.000000278 -0.000000720 -0.000000328 22 6 -0.000000262 -0.000000938 -0.000000387 23 6 -0.000000184 -0.000000996 -0.000000410 24 6 -0.000000306 -0.000000711 -0.000000306 25 6 -0.000000230 -0.000000448 -0.000000361 26 6 0.000000165 0.000000463 0.000000099 27 6 0.000000088 0.000000485 0.000000160 28 6 0.000000311 0.000000657 0.000000116 29 6 0.000000220 0.000000812 0.000000361 30 6 0.000000257 0.000000836 0.000000352 31 6 0.000000216 0.000000619 0.000000209 32 1 0.000000281 -0.000000422 0.000000590 33 1 0.000000370 0.000000263 0.000000700 34 1 -0.000000033 -0.000000020 -0.000000090 35 1 0.000000072 0.000000391 0.000000038 36 1 -0.000000228 -0.000000287 -0.000000294 37 1 -0.000000238 -0.000000714 -0.000000296 38 1 -0.000000373 -0.000001064 -0.000000442 39 1 -0.000000371 -0.000000678 -0.000000491 40 1 -0.000000233 -0.000000343 -0.000000328 41 1 0.000000065 0.000000331 0.000000074 42 1 0.000000330 0.000000986 0.000000344 43 1 0.000000346 0.000000943 0.000000438 44 1 0.000000182 0.000000150 0.000000426 45 1 0.000000086 -0.000000088 0.000000216 46 1 -0.000000106 0.000000349 -0.000000316 47 1 -0.000000109 0.000000521 -0.000000361 48 1 -0.000000034 0.000000628 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000077 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 101 187 DE= 6.82D-12 DEPred=-3.11D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00277 0.00362 0.00421 0.00701 0.00817 Eigenvalues --- 0.01027 0.01150 0.01271 0.01644 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02344 0.02394 0.02519 Eigenvalues --- 0.02584 0.02889 0.03003 0.03284 0.04518 Eigenvalues --- 0.04788 0.05055 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06736 0.07004 Eigenvalues --- 0.07704 0.08444 0.08772 0.09516 0.12575 Eigenvalues --- 0.14925 0.15599 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16338 0.17547 0.18134 Eigenvalues --- 0.19179 0.19448 0.21210 0.22007 0.22138 Eigenvalues --- 0.22913 0.23133 0.23485 0.23646 0.23896 Eigenvalues --- 0.24164 0.24607 0.24899 0.24981 0.25103 Eigenvalues --- 0.25147 0.25728 0.26199 0.26413 0.26992 Eigenvalues --- 0.28714 0.29537 0.30201 0.30497 0.31919 Eigenvalues --- 0.33299 0.33427 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34981 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35574 0.35604 0.35616 0.35816 Eigenvalues --- 0.35997 0.36030 0.36281 0.36510 0.38747 Eigenvalues --- 0.39369 0.40264 0.41085 0.42502 0.42853 Eigenvalues --- 0.43408 0.43654 0.46093 0.46319 0.46666 Eigenvalues --- 0.47210 0.47423 0.47739 0.47968 0.48374 Eigenvalues --- 0.48551 0.49542 0.50598 0.51430 0.52562 Eigenvalues --- 0.52966 0.53833 0.55610 0.57706 0.60690 Eigenvalues --- 0.65402 0.67010 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.21666350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77006242D-03 Quartic linear search produced a step of -0.56886. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 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1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78780 0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -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 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.847838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927269 6.670279 2 9 0 -1.999785 10.813982 2.821640 3 9 0 2.357994 9.390876 -0.063529 4 8 0 1.085912 8.421961 4.459204 5 7 0 1.126912 11.192016 5.092791 6 7 0 2.131385 10.913714 5.954360 7 7 0 2.718903 12.602305 4.577005 8 7 0 -0.490006 7.382034 6.489533 9 7 0 3.765248 4.253745 11.995086 10 6 0 3.058252 11.782582 5.605706 11 6 0 1.499059 12.197939 4.282327 12 6 0 -0.103099 10.428074 5.111494 13 6 0 -0.055684 9.191853 4.174608 14 6 0 -1.349054 8.335754 4.370748 15 6 0 -1.361813 7.112865 3.442863 16 6 0 -1.474882 7.878245 5.800912 17 6 0 -2.192344 7.232041 8.032922 18 6 0 -0.872890 7.015631 7.765425 19 6 0 2.983652 4.723217 11.282506 20 6 0 0.122262 6.433585 8.683379 21 6 0 -0.113954 6.374948 10.060930 22 6 0 0.817854 5.813066 10.915498 23 6 0 2.013637 5.304227 10.400051 24 6 0 2.264811 5.365302 9.026982 25 6 0 1.323976 5.926354 8.180227 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173756 9.302387 1.959474 28 6 0 1.274975 9.743791 0.651903 29 6 0 0.308096 10.531840 0.054440 30 6 0 -0.803973 10.887743 0.806871 31 6 0 -0.902306 10.445327 2.112529 32 1 0 4.010747 11.832272 6.114307 33 1 0 0.857149 12.599574 3.511669 34 1 0 0.928655 7.988720 5.319977 35 1 0 -2.207873 8.968108 4.136641 36 1 0 -2.742468 7.007124 8.933762 37 1 0 -1.027058 6.786673 10.475325 38 1 0 0.628479 5.773549 11.981769 39 1 0 3.192739 4.971376 8.629073 40 1 0 1.513658 5.968911 7.114995 41 1 0 1.952166 8.688739 2.391545 42 1 0 0.426752 10.856157 -0.972139 43 1 0 -1.595482 11.502503 0.395460 44 1 0 -0.928338 11.083142 4.832845 45 1 0 -0.246564 10.104545 6.141775 46 1 0 -0.475965 6.499784 3.616252 47 1 0 -2.249457 6.504244 3.627346 48 1 0 -1.371531 7.421340 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475586 3.882946 5.598867 2.841886 0.000000 6 N 5.959713 5.185600 6.211712 3.088258 1.352301 7 N 7.659715 5.342792 5.654918 4.489523 2.188467 8 N 2.551626 5.245107 7.422208 2.772581 4.368212 9 N 9.343158 12.665876 13.182589 9.019001 10.136177 10 C 7.239517 5.854310 6.192806 4.061818 2.083728 11 C 6.630861 4.036193 5.244409 3.802628 1.344331 12 C 4.115603 2.998295 5.823539 2.421511 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699393 3.806731 5.596524 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941679 4.272218 17 C 1.718857 6.326519 9.535128 4.993429 5.945017 18 C 2.540487 6.335485 8.796187 4.092159 5.346435 19 C 8.188875 11.555013 12.284584 7.989968 9.143600 20 C 3.985441 7.619117 9.500129 4.767171 6.045188 21 C 4.700884 8.698777 10.849471 6.083526 7.030384 22 C 6.073393 9.922641 11.649540 6.968639 7.933003 23 C 6.759393 10.193001 11.238584 6.773079 7.976173 24 C 6.291682 9.294147 9.942400 5.621172 7.122027 25 C 4.977407 7.978142 9.001756 4.486730 6.107232 26 C 5.270903 2.370839 3.620097 2.358620 3.018031 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831941 3.614321 2.348999 4.945557 5.146968 30 C 6.918255 2.344078 3.605030 4.794922 4.710628 31 C 5.604862 1.357647 4.059144 3.681562 3.682015 32 H 8.023385 6.928569 6.845266 4.787928 3.125689 33 H 6.819188 3.438975 5.032924 4.289826 2.133996 34 H 4.132130 4.774889 5.743795 0.976401 3.217456 35 H 2.844802 2.275913 6.218303 3.354302 4.120774 36 H 2.454511 7.238907 10.613586 6.056395 6.873025 37 H 4.424731 8.703121 11.371363 6.582745 7.281367 38 H 6.770797 10.780617 12.695096 7.988261 8.778738 39 H 7.115420 9.737794 9.787242 5.808018 7.447771 40 H 4.918455 7.365589 7.997121 3.640556 5.614241 41 H 6.570812 4.507722 2.585551 2.257605 3.774145 42 H 8.863667 4.503623 2.588884 5.988263 6.114443 43 H 7.352677 2.554187 4.505509 5.761390 5.438083 44 H 4.186786 2.294644 6.134999 3.358376 2.074482 45 H 3.531348 3.821045 6.767484 2.727201 2.041910 46 H 4.197101 4.643894 5.470879 2.616256 5.173628 47 H 3.436933 4.391508 6.571438 3.936282 5.960084 48 H 4.593330 3.476456 4.882476 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419198 0.000000 9 N 9.138658 11.217005 7.629186 0.000000 10 C 1.317411 1.358429 5.721548 9.899869 0.000000 11 C 2.201082 1.318472 5.658717 11.301879 2.086848 12 C 2.437045 3.602312 3.365569 10.023486 3.474633 13 C 3.303875 4.414911 2.970346 10.007212 4.296105 14 C 4.611633 5.898667 2.477256 10.047358 5.729754 15 C 5.740776 6.933432 3.180361 10.373130 6.783887 16 C 4.716226 6.434480 1.300156 8.886154 5.985922 17 C 6.047295 8.056268 2.302716 7.749960 7.359862 18 C 5.244109 7.367355 1.381575 6.857869 6.545386 19 C 8.212050 10.349583 6.489083 1.157180 9.059044 20 C 5.617444 7.852258 2.467263 5.384278 6.834023 21 C 6.519653 8.768039 3.729680 4.825833 7.691191 22 C 7.235667 9.480731 4.874559 3.504871 8.297494 23 C 7.158518 9.363076 5.087009 2.591484 8.126872 24 C 6.343792 8.507803 4.253807 3.506637 7.315475 25 C 5.520883 7.713452 2.875410 4.828102 6.628067 26 C 4.036656 4.379923 4.430532 11.347594 4.669417 27 C 4.412771 4.486470 5.193967 11.529012 4.795592 28 C 5.497109 5.065813 6.539953 12.845616 5.645964 29 C 6.187024 5.527424 7.208930 13.926428 6.320148 30 C 5.925677 5.437306 6.684401 13.786365 6.224656 31 C 4.917554 4.882556 5.358350 12.561316 5.447619 32 H 2.097936 2.150607 6.340520 9.595723 1.080922 33 H 3.229944 2.145012 6.156722 12.250643 3.146001 34 H 3.225615 5.004215 1.936112 8.158025 4.360070 35 H 5.091036 6.137951 3.317047 10.938855 6.149105 36 H 6.920457 8.950640 3.344905 7.700854 8.217621 37 H 6.888205 9.090874 4.065639 5.629528 8.084680 38 H 8.062859 10.287483 5.831200 3.485585 9.092110 39 H 6.602420 8.653026 4.894028 3.488954 7.453279 40 H 5.116614 7.203883 2.530373 5.641519 6.201814 41 H 4.204317 4.547540 4.946231 10.732401 4.596316 42 H 7.133406 6.252679 8.281699 14.929378 7.145006 43 H 6.718450 6.108093 7.438956 14.691263 6.991591 44 H 3.263190 3.959252 4.078597 10.952995 4.120610 45 H 2.518833 4.181065 2.755407 9.197159 3.744995 46 H 5.634519 6.954926 3.005713 9.655953 6.660073 47 H 6.637033 7.922930 3.472506 10.548009 7.742515 48 H 6.093256 6.951983 4.187387 11.338396 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894681 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976360 2.526768 1.506824 2.481731 17 C 7.235576 4.807736 4.826258 3.916739 4.666115 18 C 6.679403 4.390979 4.277585 3.673321 4.351211 19 C 10.347850 8.952923 8.929081 8.921613 9.276502 20 C 7.381910 5.363310 5.288546 4.937793 5.488798 21 C 8.360700 6.397256 6.525882 6.143974 6.774990 22 C 9.231988 7.472143 7.590709 7.341199 7.891812 23 C 9.231175 7.661802 7.625736 7.539916 7.941492 24 C 8.353625 6.824200 6.600964 6.600313 6.883950 25 C 7.386274 5.631976 5.349012 5.240461 5.573499 26 C 3.311766 2.515200 1.525465 2.537185 2.999011 27 C 3.726351 3.582284 2.535855 3.621214 3.663817 28 C 4.387827 4.717550 3.805883 4.764232 4.654448 29 C 4.697798 5.074804 4.347837 5.118540 5.095037 30 C 4.370282 4.385464 3.844169 4.417123 4.637817 31 C 3.680520 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222079 6.632730 7.633729 33 H 1.080404 2.863028 3.589612 4.877039 5.918827 34 H 4.372597 2.656771 1.930887 2.491873 3.088191 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159102 5.768787 5.885694 4.952571 5.662805 37 H 8.603272 6.548603 6.813772 6.306283 7.047977 38 H 10.065391 8.330696 8.550125 8.270621 8.869495 39 H 8.601509 7.280897 6.943121 7.076740 7.226803 40 H 6.842880 5.148986 4.636385 4.618220 4.802240 41 H 4.011838 3.827208 2.732014 3.865217 3.817212 42 H 5.528077 6.121649 5.430623 6.168660 6.058337 43 H 5.016726 5.061875 4.689567 5.088412 5.348850 44 H 2.727287 1.089853 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176968 2.735076 4.180677 46 H 6.067400 4.219744 2.781301 2.168487 1.091173 47 H 6.848250 4.712323 3.512176 2.172051 1.091955 48 H 5.883345 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541454 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254623 5.764735 10.297673 6.772066 27 C 4.878536 7.245946 6.567121 10.543408 7.385564 28 C 6.128154 8.532915 7.915704 11.880045 8.763037 29 C 6.575905 8.988718 8.556737 12.921617 9.554518 30 C 5.869212 8.216298 7.963634 12.731317 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769393 7.957484 7.055220 8.848948 7.132059 33 H 5.741947 7.651899 7.229654 11.266984 8.081217 34 H 2.453670 4.203959 3.189464 7.101991 3.792253 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821018 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183451 5.870700 4.631868 2.673202 3.401298 40 H 3.782029 4.021509 2.685943 4.591382 2.147494 41 H 4.901566 7.150110 6.297525 9.789716 6.929751 42 H 7.639267 10.054104 9.632431 13.940123 10.624542 43 H 6.509125 8.770628 8.658553 13.618185 9.865808 44 H 3.392231 5.164222 5.014752 9.866633 6.127703 45 H 2.565417 3.951427 3.545407 8.112959 4.480148 46 H 2.769609 4.794698 4.199915 8.596313 5.102747 47 H 2.685561 4.465653 4.390917 9.442403 5.585115 48 H 3.436812 5.699340 5.407595 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076673 9.033579 7.932795 6.724835 27 C 8.709862 9.618336 9.377314 8.163376 7.079402 28 C 10.089996 11.000043 10.736933 9.502257 8.441024 29 C 10.843788 11.852817 11.716163 10.537000 9.395261 30 C 10.318870 11.426593 11.451798 10.367499 9.138377 31 C 8.964740 10.095002 10.179226 9.145871 7.886343 32 H 7.897556 8.335277 8.060485 7.304360 6.809304 33 H 9.087455 10.043651 10.099968 9.205156 8.157526 34 H 5.115460 6.004632 5.847293 4.733870 3.548332 35 H 6.797513 8.066116 8.394967 7.543246 6.170642 36 H 2.929034 4.246050 5.260266 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272966 9.067191 8.694531 7.427787 6.444706 42 H 11.920664 12.919042 12.754169 11.554670 10.434260 43 H 11.041198 12.201028 12.310004 11.272545 10.010957 44 H 7.082598 8.235384 8.546628 7.776933 6.547545 45 H 5.411770 6.506782 6.803269 6.090308 4.907052 46 H 6.456045 7.444766 7.324439 6.170487 4.939482 47 H 6.779978 7.937461 8.092190 7.129648 5.816538 48 H 7.837404 8.941969 8.944470 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640689 5.631295 6.456319 7.219608 7.227901 33 H 3.152488 3.658005 4.063046 4.065639 3.606332 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035742 4.987516 5.043781 4.091858 36 H 7.308859 8.321402 9.603040 10.028555 9.212129 37 H 8.334622 9.148340 10.513968 11.153644 10.504645 38 H 10.052106 10.639381 12.022755 12.845434 12.372763 39 H 8.157781 8.204724 9.491523 10.619052 10.590748 40 H 5.910551 6.148739 7.488541 8.492652 8.328190 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980722 4.912100 4.966473 4.032631 45 H 3.460641 4.489144 5.708233 6.127470 5.420822 46 H 3.319629 3.649805 4.730406 5.436795 5.220574 47 H 4.009144 4.725440 5.636448 5.960560 5.409211 48 H 2.672754 3.194922 3.929410 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990305 4.953289 0.000000 35 H 2.825546 7.126419 4.792963 3.492463 0.000000 36 H 7.857267 8.765688 8.580899 5.244055 5.209954 37 H 9.128947 8.357992 9.264587 5.643345 6.806755 38 H 11.025911 9.087077 10.880694 7.026846 8.932869 39 H 9.444516 7.352896 9.477986 5.018023 8.082229 40 H 7.134413 6.451033 7.575002 2.764768 5.631658 41 H 3.363251 5.289472 4.212882 3.180144 4.519882 42 H 3.383837 8.000972 4.830040 6.932881 6.050257 43 H 2.132238 8.015221 4.114574 6.555060 4.560111 44 H 2.794209 5.157316 2.689430 3.641589 2.568128 45 H 4.096457 4.594616 3.789566 2.556014 3.026349 46 H 4.243850 7.403128 6.244644 2.663188 3.059891 47 H 4.431887 8.588540 6.842327 3.894749 2.516294 48 H 3.073292 7.889851 5.746777 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822763 10.110534 7.366449 5.468157 42 H 11.089900 12.235960 13.916801 11.595888 9.511482 43 H 9.717335 11.142973 13.115238 11.548812 9.243351 44 H 6.059910 7.092741 9.040054 8.291459 6.109575 45 H 4.859912 5.513357 7.323165 6.660696 4.598804 46 H 5.802615 6.887154 8.469303 6.397171 4.059757 47 H 5.352943 6.961957 8.866387 7.548805 5.158616 48 H 6.692613 8.111358 9.929696 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965369 4.506809 0.000000 45 H 4.571996 7.185127 6.065806 1.770810 0.000000 46 H 3.491025 6.391105 6.054256 4.763603 4.407403 47 H 4.894166 6.874337 5.987935 4.915780 4.826604 48 H 3.557146 5.135887 4.550704 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797025279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000013 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000136 0.000000032 -0.000000174 2 9 0.000000242 0.000000612 0.000000315 3 9 0.000000171 0.000000678 0.000000165 4 8 0.000000014 0.000000088 0.000000005 5 7 0.000000268 -0.000000064 0.000000409 6 7 0.000000107 -0.000000117 0.000000448 7 7 0.000000431 -0.000000098 0.000000566 8 7 -0.000000106 0.000000020 -0.000000135 9 7 -0.000000428 -0.000001300 -0.000000541 10 6 0.000000284 -0.000000295 0.000000571 11 6 0.000000218 0.000000127 0.000000693 12 6 0.000000195 0.000000129 0.000000281 13 6 0.000000063 0.000000203 0.000000112 14 6 0.000000028 0.000000351 -0.000000072 15 6 -0.000000096 0.000000431 -0.000000260 16 6 -0.000000016 0.000000068 -0.000000108 17 6 -0.000000138 -0.000000256 -0.000000269 18 6 -0.000000158 -0.000000261 -0.000000280 19 6 -0.000000537 -0.000001054 -0.000000663 20 6 -0.000000247 -0.000000477 -0.000000346 21 6 -0.000000267 -0.000000704 -0.000000328 22 6 -0.000000316 -0.000000922 -0.000000402 23 6 -0.000000307 -0.000000918 -0.000000438 24 6 -0.000000305 -0.000000672 -0.000000416 25 6 -0.000000242 -0.000000494 -0.000000380 26 6 0.000000145 0.000000440 0.000000140 27 6 0.000000106 0.000000466 0.000000144 28 6 0.000000194 0.000000671 0.000000194 29 6 0.000000265 0.000000833 0.000000316 30 6 0.000000281 0.000000831 0.000000356 31 6 0.000000229 0.000000612 0.000000255 32 1 0.000000272 -0.000000412 0.000000573 33 1 0.000000375 0.000000274 0.000000647 34 1 -0.000000051 -0.000000006 -0.000000086 35 1 0.000000067 0.000000410 0.000000031 36 1 -0.000000204 -0.000000307 -0.000000296 37 1 -0.000000251 -0.000000702 -0.000000295 38 1 -0.000000364 -0.000001057 -0.000000433 39 1 -0.000000341 -0.000000685 -0.000000492 40 1 -0.000000226 -0.000000335 -0.000000355 41 1 0.000000061 0.000000334 0.000000055 42 1 0.000000316 0.000000990 0.000000360 43 1 0.000000344 0.000000953 0.000000430 44 1 0.000000244 0.000000193 0.000000392 45 1 0.000000101 -0.000000073 0.000000206 46 1 -0.000000127 0.000000351 -0.000000329 47 1 -0.000000127 0.000000498 -0.000000362 48 1 -0.000000034 0.000000615 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001300 RMS 0.000000413 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 0.000000074 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= -3.64D-11 DEPred=-2.85D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00277 0.00362 0.00421 0.00701 0.00817 Eigenvalues --- 0.01027 0.01150 0.01271 0.01644 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02344 0.02394 0.02519 Eigenvalues --- 0.02584 0.02889 0.03003 0.03284 0.04518 Eigenvalues --- 0.04788 0.05055 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06736 0.07004 Eigenvalues --- 0.07704 0.08444 0.08772 0.09516 0.12575 Eigenvalues --- 0.14925 0.15599 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16338 0.17547 0.18134 Eigenvalues --- 0.19179 0.19448 0.21210 0.22007 0.22138 Eigenvalues --- 0.22913 0.23133 0.23485 0.23646 0.23896 Eigenvalues --- 0.24164 0.24607 0.24899 0.24981 0.25103 Eigenvalues --- 0.25147 0.25728 0.26199 0.26413 0.26992 Eigenvalues --- 0.28714 0.29537 0.30201 0.30497 0.31919 Eigenvalues --- 0.33299 0.33427 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34981 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35574 0.35604 0.35616 0.35816 Eigenvalues --- 0.35997 0.36030 0.36281 0.36510 0.38747 Eigenvalues --- 0.39369 0.40264 0.41085 0.42502 0.42853 Eigenvalues --- 0.43408 0.43654 0.46093 0.46319 0.46666 Eigenvalues --- 0.47210 0.47423 0.47739 0.47968 0.48374 Eigenvalues --- 0.48551 0.49542 0.50598 0.51430 0.52562 Eigenvalues --- 0.52966 0.53833 0.55610 0.57706 0.60690 Eigenvalues --- 0.65402 0.67010 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.15505952D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77006243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-2.280831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927242 6.670269 2 9 0 -1.999777 10.813999 2.821653 3 9 0 2.357976 9.390863 -0.063540 4 8 0 1.085910 8.421951 4.459198 5 7 0 1.126927 11.192009 5.092788 6 7 0 2.131411 10.913698 5.954341 7 7 0 2.718915 12.602298 4.576991 8 7 0 -0.490006 7.382040 6.489537 9 7 0 3.765247 4.253772 11.995104 10 6 0 3.058275 11.782565 5.605681 11 6 0 1.499065 12.197937 4.282327 12 6 0 -0.103085 10.428069 5.111498 13 6 0 -0.055682 9.191851 4.174609 14 6 0 -1.349056 8.335759 4.370750 15 6 0 -1.361825 7.112873 3.442859 16 6 0 -1.474884 7.878243 5.800912 17 6 0 -2.192353 7.232014 8.032913 18 6 0 -0.872894 7.015624 7.765423 19 6 0 2.983651 4.723238 11.282521 20 6 0 0.122259 6.433585 8.683381 21 6 0 -0.113976 6.374916 10.060928 22 6 0 0.817833 5.813042 10.915500 23 6 0 2.013636 5.304242 10.400062 24 6 0 2.264829 5.365348 9.026998 25 6 0 1.323994 5.926393 8.180239 26 6 0 0.064274 9.651574 2.725019 27 6 0 1.173749 9.302380 1.959469 28 6 0 1.274965 9.743786 0.651898 29 6 0 0.308089 10.531844 0.054441 30 6 0 -0.803974 10.887754 0.806878 31 6 0 -0.902304 10.445336 2.112536 32 1 0 4.010778 11.832248 6.114269 33 1 0 0.857146 12.599582 3.511682 34 1 0 0.928657 7.988716 5.319974 35 1 0 -2.207872 8.968118 4.136648 36 1 0 -2.742480 7.007085 8.933747 37 1 0 -1.027096 6.786610 10.475318 38 1 0 0.628442 5.773500 11.981767 39 1 0 3.192773 4.971452 8.629096 40 1 0 1.513691 5.968972 7.115011 41 1 0 1.952156 8.688726 2.391534 42 1 0 0.426742 10.856162 -0.972138 43 1 0 -1.595480 11.502522 0.395473 44 1 0 -0.928325 11.083139 4.832860 45 1 0 -0.246543 10.104536 6.141780 46 1 0 -0.475979 6.499787 3.616242 47 1 0 -2.249471 6.504256 3.627344 48 1 0 -1.371547 7.421353 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651222 4.233782 4.797093 0.000000 5 N 5.475614 3.882939 5.598869 2.841890 0.000000 6 N 5.959748 5.185593 6.211703 3.088256 1.352301 7 N 7.659744 5.342778 5.654920 4.489529 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368208 9 N 9.343159 12.665870 13.182603 9.019005 10.136165 10 C 7.239551 5.854299 6.192796 4.061819 2.083729 11 C 6.630884 4.036180 5.244421 3.802637 1.344332 12 C 4.115626 2.998295 5.823542 2.421511 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848375 15 C 3.699378 3.806733 5.596517 2.956017 5.055244 16 C 1.735502 4.215467 7.167331 2.941680 4.272224 17 C 1.718857 6.326525 9.535128 4.993436 5.945040 18 C 2.540488 6.335486 8.796190 4.092163 5.346443 19 C 8.188875 11.555007 12.284596 7.989971 9.143589 20 C 3.985441 7.619115 9.500135 4.767174 6.045189 21 C 4.700883 8.698782 10.849486 6.083541 7.030408 22 C 6.073392 9.922643 11.649557 6.968652 7.933020 23 C 6.759393 10.192996 11.238594 6.773083 7.976165 24 C 6.291684 9.294136 9.942401 5.621163 7.121995 25 C 4.977409 7.978132 9.001753 4.486719 6.107201 26 C 5.270908 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831943 3.614321 2.348999 4.945557 5.146965 30 C 6.918259 2.344078 3.605030 4.794923 4.710623 31 C 5.604868 1.357647 4.059144 3.681562 3.682010 32 H 8.023422 6.928558 6.845249 4.787926 3.125689 33 H 6.819205 3.438961 5.032950 4.289839 2.133997 34 H 4.132137 4.774888 5.743796 0.976401 3.217454 35 H 2.844803 2.275915 6.218301 3.354302 4.120773 36 H 2.454510 7.238915 10.613587 6.056402 6.873053 37 H 4.424729 8.703134 11.371384 6.582768 7.281413 38 H 6.770795 10.780624 12.695118 7.988280 8.778768 39 H 7.115423 9.737777 9.787236 5.808000 7.447719 40 H 4.918459 7.365572 7.997109 3.640528 5.614186 41 H 6.570813 4.507722 2.585552 2.257605 3.774149 42 H 8.863667 4.503623 2.588884 5.988263 6.114440 43 H 7.352681 2.554187 4.505509 5.761391 5.438077 44 H 4.186804 2.294645 6.135007 3.358376 2.074482 45 H 3.531379 3.821048 6.767485 2.727197 2.041911 46 H 4.197087 4.643894 5.470870 2.616255 5.173629 47 H 3.436908 4.391511 6.571431 3.936281 5.960085 48 H 4.593316 3.476457 4.882469 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419197 0.000000 9 N 9.138646 11.217000 7.629188 0.000000 10 C 1.317411 1.358429 5.721549 9.899862 0.000000 11 C 2.201082 1.318472 5.658714 11.301871 2.086848 12 C 2.437045 3.602312 3.365559 10.023471 3.474633 13 C 3.303873 4.414912 2.970344 10.007211 4.296103 14 C 4.611635 5.898667 2.477257 10.047362 5.729755 15 C 5.740776 6.933432 3.180371 10.373148 6.783886 16 C 4.716236 6.434487 1.300156 8.886156 5.985932 17 C 6.047329 8.056295 2.302716 7.749960 7.359896 18 C 5.244125 7.367369 1.381576 6.857869 6.545404 19 C 8.212040 10.349579 6.489085 1.157180 9.059039 20 C 5.617452 7.852266 2.467264 5.384278 6.834034 21 C 6.519691 8.768074 3.729683 4.825832 7.691234 22 C 7.235695 9.480760 4.874562 3.504870 8.297529 23 C 7.158512 9.363076 5.087011 2.591483 8.126871 24 C 6.343754 8.507773 4.253807 3.506637 7.315439 25 C 5.520848 7.713424 2.875410 4.828102 6.628035 26 C 4.036648 4.379919 4.430531 11.347596 4.669409 27 C 4.412762 4.486471 5.193968 11.529019 4.795584 28 C 5.497099 5.065810 6.539954 12.845625 5.645953 29 C 6.187013 5.527415 7.208930 13.926434 6.320134 30 C 5.925667 5.437293 6.684401 13.786366 6.224641 31 C 4.917545 4.882545 5.358349 12.561315 5.447608 32 H 2.097935 2.150607 6.340523 9.595718 1.080922 33 H 3.229944 2.145012 6.156718 12.250635 3.146001 34 H 3.225610 5.004217 1.936114 8.158027 4.360068 35 H 5.091037 6.137947 3.317046 10.938855 6.149104 36 H 6.920498 8.950674 3.344906 7.700854 8.217664 37 H 6.888269 9.090934 4.065643 5.629526 8.084751 38 H 8.062904 10.287530 5.831203 3.485584 9.092163 39 H 6.602355 8.652970 4.894028 3.488955 7.453214 40 H 5.116546 7.203826 2.530371 5.641518 6.201748 41 H 4.204310 4.547547 4.946231 10.732412 4.596312 42 H 7.133394 6.252670 8.281699 14.929385 7.144990 43 H 6.718440 6.108077 7.438955 14.691263 6.991575 44 H 3.263191 3.959252 4.078583 10.952973 4.120611 45 H 2.518837 4.181067 2.755393 9.197135 3.744998 46 H 5.634518 6.954928 3.005727 9.655978 6.660073 47 H 6.637034 7.922929 3.472517 10.548029 7.742515 48 H 6.093254 6.951981 4.187396 11.338416 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799587 2.545371 1.563387 0.000000 15 C 5.894682 3.919095 2.561955 1.535120 0.000000 16 C 5.459875 2.976363 2.526769 1.506824 2.481731 17 C 7.235597 4.807751 4.826265 3.916738 4.666108 18 C 6.679411 4.390980 4.277587 3.673322 4.351215 19 C 10.347842 8.952908 8.929079 8.921616 9.276519 20 C 7.381913 5.363304 5.288546 4.937795 5.488807 21 C 8.360725 6.397267 6.525893 6.143978 6.774994 22 C 9.232008 7.472148 7.590718 7.341203 7.891820 23 C 9.231170 7.661789 7.625735 7.539920 7.941508 24 C 8.353597 6.824171 6.600953 6.600315 6.883972 25 C 7.386247 5.631946 5.348999 5.240463 5.573520 26 C 3.311767 2.515202 1.525466 2.537184 2.999009 27 C 3.726359 3.582286 2.535855 3.621212 3.663813 28 C 4.387834 4.717553 3.805883 4.764230 4.654442 29 C 4.697798 5.074807 4.347838 5.118539 5.095032 30 C 4.370276 4.385466 3.844169 4.417123 4.637814 31 C 3.680513 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589618 4.877039 5.918830 34 H 4.372599 2.656765 1.930885 2.491875 3.088198 35 H 4.918774 2.740788 2.164121 1.091901 2.153851 36 H 8.159128 5.768806 5.885701 4.952570 5.662795 37 H 8.603319 6.548632 6.813792 6.306288 7.047975 38 H 10.065424 8.330711 8.550139 8.270626 8.869500 39 H 8.601461 7.280854 6.943103 7.076742 7.226831 40 H 6.842830 5.148939 4.636360 4.618221 4.802269 41 H 4.011851 3.827210 2.732014 3.865214 3.817206 42 H 5.528077 6.121651 5.430623 6.168658 6.058332 43 H 5.016716 5.061875 4.689567 5.088412 5.348848 44 H 2.727286 1.089852 2.184439 2.817563 4.228834 45 H 3.299552 1.089373 2.176967 2.735079 4.180679 46 H 6.067404 4.219744 2.781300 2.168488 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245271 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606430 5.700697 0.000000 20 C 3.598129 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763016 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869733 6.254628 5.764737 10.297674 6.772067 27 C 4.878535 7.245949 6.567124 10.543415 7.385568 28 C 6.128154 8.532917 7.915707 11.880053 8.763041 29 C 6.575904 8.988720 8.556739 12.921622 9.554521 30 C 5.869212 8.216301 7.963636 12.731318 9.095979 31 C 4.530114 6.858609 6.612029 11.486151 7.766588 32 H 6.769404 7.957523 7.055241 8.848945 7.132074 33 H 5.741949 7.651912 7.229657 11.266976 8.081216 34 H 2.453673 4.203966 3.189469 7.101993 3.792257 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870703 4.631869 2.673202 3.401299 40 H 3.782029 4.021514 2.685945 4.591381 2.147494 41 H 4.901565 7.150113 6.297528 9.789725 6.929756 42 H 7.639266 10.054106 9.632433 13.940129 10.624545 43 H 6.509125 8.770631 8.658553 13.618184 9.865808 44 H 3.392228 5.164230 5.014747 9.866612 6.127691 45 H 2.565422 3.951448 3.545407 8.112936 4.480137 46 H 2.769610 4.794693 4.199921 8.596337 5.102762 47 H 2.685559 4.465639 4.390919 9.442422 5.585124 48 H 3.436812 5.699333 5.407598 10.257424 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076682 9.033581 7.932788 6.724827 27 C 8.709876 9.618350 9.377320 8.163373 7.079396 28 C 10.090010 11.000057 10.736940 9.502255 8.441020 29 C 10.843799 11.852828 11.716167 10.536997 9.395256 30 C 10.318878 11.426600 11.451799 10.367492 9.138370 31 C 8.964749 10.095008 10.179226 9.145862 7.886334 32 H 7.897606 8.335320 8.060487 7.304322 6.809270 33 H 9.087474 10.043665 10.099962 9.205131 8.157501 34 H 5.115475 6.004644 5.847296 4.733861 3.548321 35 H 6.797514 8.066116 8.394967 7.543245 6.170640 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272981 9.067207 8.694540 7.427785 6.444701 42 H 11.920675 12.919054 12.754175 11.554667 10.434255 43 H 11.041205 12.201034 12.310003 11.272538 10.010950 44 H 7.082601 8.235382 8.546609 7.776900 6.547513 45 H 5.411780 6.506783 6.803249 6.090269 4.907013 46 H 6.456054 7.444780 7.324461 6.170516 4.939510 47 H 6.779976 7.937465 8.092208 7.129677 5.816565 48 H 7.837409 8.941978 8.944487 7.836978 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640678 5.631282 6.456303 7.219590 7.227884 33 H 3.152496 3.658024 4.063066 4.065651 3.606333 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308864 8.321405 9.603042 10.028558 9.212133 37 H 8.334641 9.148361 10.513988 11.153661 10.504660 38 H 10.052121 10.639400 12.022774 12.845449 12.372775 39 H 8.157767 8.204713 9.491514 10.619042 10.590736 40 H 5.910532 6.148722 7.488527 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912107 4.966481 4.032638 45 H 3.460641 4.489144 5.708234 6.127471 5.420824 46 H 3.319625 3.649798 4.730398 5.436788 5.220570 47 H 4.009142 4.725436 5.636443 5.960555 5.409209 48 H 2.672753 3.194918 3.929404 4.240288 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113526 4.160248 0.000000 34 H 4.435658 4.990302 4.953294 0.000000 35 H 2.825546 7.126418 4.792958 3.492464 0.000000 36 H 7.857273 8.765737 8.580916 5.244063 5.209954 37 H 9.128963 8.358073 9.264623 5.643367 6.806757 38 H 11.025922 9.087142 10.880719 7.026862 8.932870 39 H 9.444501 7.352823 9.477945 5.018006 8.082227 40 H 7.134396 6.450963 7.574960 2.764739 5.631656 41 H 3.363251 5.289462 4.212906 3.180145 4.519880 42 H 3.383837 8.000951 4.830051 6.932881 6.050255 43 H 2.132238 8.015203 4.114568 6.555060 4.560111 44 H 2.794214 5.157317 2.689427 3.641582 2.568125 45 H 4.096459 4.594619 3.789565 2.556003 3.026353 46 H 4.243847 7.403125 6.244650 2.663197 3.059891 47 H 4.431886 8.588540 6.842328 3.894755 2.516295 48 H 3.073290 7.889845 5.746780 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282025 4.950821 4.296450 0.000000 40 H 4.743466 4.291362 4.950474 2.471197 0.000000 41 H 8.226060 8.822785 10.110555 7.366439 5.468138 42 H 11.089901 12.235977 13.916817 11.595880 9.511469 43 H 9.717339 11.142986 13.115248 11.548799 9.243338 44 H 6.059922 7.092761 9.040059 8.291416 6.109530 45 H 4.859936 5.513388 7.323177 6.660644 4.598748 46 H 5.802606 6.887156 8.469313 6.397207 4.059795 47 H 5.352925 6.961944 8.866385 7.548843 5.158656 48 H 6.692604 8.111357 9.929702 8.104588 5.718516 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471069 5.965377 4.506814 0.000000 45 H 4.571995 7.185129 6.065809 1.770809 0.000000 46 H 3.491017 6.391098 6.054253 4.763601 4.407403 47 H 4.894160 6.874332 5.987934 4.915778 4.826606 48 H 3.557141 5.135881 4.550702 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793284277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000001 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2368 2259. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 593. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000091 0.000000147 -0.000000184 2 9 0.000000248 0.000000569 0.000000289 3 9 0.000000223 0.000000704 0.000000140 4 8 0.000000024 0.000000134 -0.000000071 5 7 0.000000185 0.000000030 0.000000440 6 7 0.000000239 -0.000000231 0.000000362 7 7 0.000000380 -0.000000033 0.000000767 8 7 -0.000000179 -0.000000162 -0.000000266 9 7 -0.000000455 -0.000001295 -0.000000624 10 6 0.000000168 -0.000000266 0.000000576 11 6 0.000000389 -0.000000025 0.000000608 12 6 0.000000090 -0.000000174 0.000000237 13 6 0.000000073 0.000000534 -0.000000044 14 6 0.000000054 0.000000182 0.000000087 15 6 0.000000013 0.000000530 -0.000000195 16 6 -0.000000110 0.000000070 -0.000000139 17 6 -0.000000238 -0.000000186 -0.000000251 18 6 -0.000000113 -0.000000210 -0.000000264 19 6 -0.000000620 -0.000001010 -0.000000660 20 6 -0.000000167 -0.000000536 -0.000000314 21 6 -0.000000184 -0.000000612 -0.000000335 22 6 0.000000005 -0.000001010 -0.000000573 23 6 -0.000000384 -0.000000895 -0.000000429 24 6 -0.000000419 -0.000000739 -0.000000180 25 6 -0.000000318 -0.000000600 -0.000000345 26 6 0.000000130 0.000000412 0.000000283 27 6 0.000000179 0.000000483 0.000000128 28 6 0.000000070 0.000000654 0.000000359 29 6 0.000000351 0.000000869 0.000000225 30 6 0.000000289 0.000000785 0.000000308 31 6 0.000000213 0.000000620 0.000000432 32 1 0.000000247 -0.000000360 0.000000579 33 1 0.000000326 0.000000255 0.000000559 34 1 -0.000000017 -0.000000134 0.000000027 35 1 0.000000008 0.000000441 -0.000000021 36 1 -0.000000172 -0.000000276 -0.000000253 37 1 -0.000000289 -0.000000576 -0.000000292 38 1 -0.000000343 -0.000000986 -0.000000460 39 1 -0.000000413 -0.000000740 -0.000000506 40 1 -0.000000260 -0.000000337 -0.000000444 41 1 0.000000077 0.000000373 0.000000026 42 1 0.000000283 0.000000990 0.000000378 43 1 0.000000319 0.000000932 0.000000392 44 1 0.000000216 0.000000277 0.000000280 45 1 0.000000175 -0.000000017 0.000000262 46 1 -0.000000178 0.000000366 -0.000000339 47 1 -0.000000177 0.000000448 -0.000000360 48 1 -0.000000030 0.000000606 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 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 0.000000458 RMS 0.000000101 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= 4.00D-11 DEPred=-2.28D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00277 0.00362 0.00421 0.00701 0.00817 Eigenvalues --- 0.01027 0.01150 0.01271 0.01644 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02344 0.02394 0.02519 Eigenvalues --- 0.02584 0.02889 0.03003 0.03284 0.04518 Eigenvalues --- 0.04788 0.05055 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06736 0.07004 Eigenvalues --- 0.07704 0.08444 0.08772 0.09516 0.12575 Eigenvalues --- 0.14925 0.15599 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16338 0.17547 0.18134 Eigenvalues --- 0.19179 0.19448 0.21210 0.22007 0.22138 Eigenvalues --- 0.22913 0.23133 0.23485 0.23646 0.23896 Eigenvalues --- 0.24164 0.24607 0.24899 0.24981 0.25103 Eigenvalues --- 0.25147 0.25728 0.26199 0.26413 0.26992 Eigenvalues --- 0.28714 0.29537 0.30201 0.30497 0.31919 Eigenvalues --- 0.33299 0.33427 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34981 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35574 0.35604 0.35616 0.35816 Eigenvalues --- 0.35997 0.36030 0.36281 0.36510 0.38747 Eigenvalues --- 0.39369 0.40264 0.41085 0.42502 0.42853 Eigenvalues --- 0.43408 0.43654 0.46093 0.46319 0.46666 Eigenvalues --- 0.47210 0.47423 0.47739 0.47968 0.48374 Eigenvalues --- 0.48551 0.49542 0.50598 0.51430 0.52562 Eigenvalues --- 0.52966 0.53833 0.55610 0.57706 0.60690 Eigenvalues --- 0.65402 0.67010 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.97765731D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77006243D-03 Quartic linear search produced a step of -0.82877. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 0.00000 2.11015 A44 2.24454 0.00000 -0.00000 0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 -0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00001 0.00000 0.00001 1.25202 D6 -0.85722 0.00000 0.00001 0.00000 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00001 0.00000 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 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0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-3.888981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670275 2 9 0 -1.999789 10.813986 2.821640 3 9 0 2.357986 9.390876 -0.063534 4 8 0 1.085911 8.421965 4.459201 5 7 0 1.126914 11.192012 5.092797 6 7 0 2.131379 10.913708 5.954374 7 7 0 2.718919 12.602287 4.577014 8 7 0 -0.490006 7.382035 6.489532 9 7 0 3.765251 4.253760 11.995090 10 6 0 3.058254 11.782567 5.605722 11 6 0 1.499074 12.197927 4.282330 12 6 0 -0.103101 10.428076 5.111492 13 6 0 -0.055686 9.191856 4.174607 14 6 0 -1.349055 8.335755 4.370747 15 6 0 -1.361811 7.112865 3.442861 16 6 0 -1.474882 7.878244 5.800911 17 6 0 -2.192346 7.232031 8.032917 18 6 0 -0.872890 7.015629 7.765422 19 6 0 2.983655 4.723228 11.282509 20 6 0 0.122263 6.433585 8.683377 21 6 0 -0.113954 6.374949 10.060929 22 6 0 0.817854 5.813071 10.915498 23 6 0 2.013640 5.304235 10.400052 24 6 0 2.264814 5.365309 9.026984 25 6 0 1.323979 5.926357 8.180227 26 6 0 0.064271 9.651576 2.725016 27 6 0 1.173751 9.302389 1.959470 28 6 0 1.274969 9.743793 0.651899 29 6 0 0.308089 10.531843 0.054437 30 6 0 -0.803979 10.887746 0.806870 31 6 0 -0.902310 10.445330 2.112528 32 1 0 4.010747 11.832252 6.114329 33 1 0 0.857172 12.599564 3.511666 34 1 0 0.928655 7.988723 5.319974 35 1 0 -2.207875 8.968107 4.136640 36 1 0 -2.742470 7.007111 8.933756 37 1 0 -1.027059 6.786672 10.475323 38 1 0 0.628479 5.773555 11.981769 39 1 0 3.192744 4.971385 8.629076 40 1 0 1.513661 5.968913 7.114996 41 1 0 1.952161 8.688741 2.391540 42 1 0 0.426744 10.856160 -0.972142 43 1 0 -1.595488 11.502507 0.395461 44 1 0 -0.928335 11.083149 4.832839 45 1 0 -0.246574 10.104548 6.141773 46 1 0 -0.475964 6.499785 3.616252 47 1 0 -2.249456 6.504245 3.627342 48 1 0 -1.371528 7.421341 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651218 4.233782 4.797092 0.000000 5 N 5.475589 3.882953 5.598873 2.841880 0.000000 6 N 5.959708 5.185606 6.211730 3.088256 1.352301 7 N 7.659719 5.342805 5.654920 4.489508 2.188467 8 N 2.551626 5.245108 7.422208 2.772582 4.368205 9 N 9.343158 12.665877 13.182594 9.019004 10.136163 10 C 7.239513 5.854320 6.192820 4.061809 2.083728 11 C 6.630867 4.036204 5.244406 3.802614 1.344331 12 C 4.115608 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994130 5.875225 2.438096 3.848373 15 C 3.699391 3.806734 5.596520 2.956016 5.055242 16 C 1.735502 4.215467 7.167332 2.941680 4.272215 17 C 1.718857 6.326522 9.535127 4.993431 5.945018 18 C 2.540487 6.335487 8.796188 4.092161 5.346430 19 C 8.188875 11.555014 12.284588 7.989970 9.143587 20 C 3.985441 7.619119 9.500131 4.767173 6.045181 21 C 4.700884 8.698777 10.849473 6.083527 7.030375 22 C 6.073393 9.922641 11.649543 6.968641 7.932992 23 C 6.759393 10.193002 11.238588 6.773082 7.976161 24 C 6.291682 9.294149 9.942404 5.621175 7.122016 25 C 4.977407 7.978145 9.001759 4.486733 6.107223 26 C 5.270903 2.370839 3.620097 2.358620 3.018036 27 C 6.426837 3.619339 2.345802 2.651700 3.659318 28 C 7.588975 4.071502 1.345110 4.034664 4.673417 29 C 7.831941 3.614321 2.348999 4.945557 5.146976 30 C 6.918256 2.344078 3.605030 4.794922 4.710637 31 C 5.604863 1.357647 4.059144 3.681562 3.682022 32 H 8.023378 6.928579 6.845285 4.787919 3.125689 33 H 6.819200 3.438989 5.032909 4.289810 2.133996 34 H 4.132131 4.774889 5.743795 0.976401 3.217449 35 H 2.844802 2.275916 6.218302 3.354302 4.120777 36 H 2.454510 7.238910 10.613586 6.056398 6.873026 37 H 4.424731 8.703121 11.371364 6.582746 7.281359 38 H 6.770796 10.780616 12.695099 7.988263 8.778727 39 H 7.115421 9.737797 9.787247 5.808021 7.447759 40 H 4.918456 7.365593 7.997125 3.640560 5.614233 41 H 6.570811 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114451 43 H 7.352678 2.554187 4.505509 5.761391 5.438092 44 H 4.186801 2.294642 6.134994 3.358376 2.074482 45 H 3.531347 3.821040 6.767488 2.727205 2.041910 46 H 4.197097 4.643897 5.470878 2.616256 5.173625 47 H 3.436929 4.391510 6.571433 3.936282 5.960083 48 H 4.593329 3.476460 4.882469 3.361002 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430662 6.419186 0.000000 9 N 9.138637 11.216976 7.629186 0.000000 10 C 1.317411 1.358429 5.721534 9.899839 0.000000 11 C 2.201082 1.318472 5.658710 11.301860 2.086848 12 C 2.437045 3.602312 3.365569 10.023485 3.474633 13 C 3.303877 4.414907 2.970347 10.007213 4.296103 14 C 4.611630 5.898665 2.477256 10.047359 5.729751 15 C 5.740773 6.933427 3.180362 10.373132 6.783882 16 C 4.716218 6.434475 1.300155 8.886154 5.985914 17 C 6.047287 8.056266 2.302716 7.749960 7.359854 18 C 5.244097 7.367346 1.381575 6.857869 6.545373 19 C 8.212030 10.349556 6.489083 1.157180 9.059014 20 C 5.617429 7.852243 2.467263 5.384278 6.834004 21 C 6.519635 8.768023 3.729680 4.825832 7.691171 22 C 7.235647 9.480711 4.874559 3.504871 8.297469 23 C 7.158498 9.363052 5.087009 2.591484 8.126845 24 C 6.343774 8.507779 4.253808 3.506637 7.315449 25 C 5.520868 7.713432 2.875411 4.828102 6.628045 26 C 4.036665 4.379925 4.430533 11.347596 4.669424 27 C 4.412784 4.486470 5.193968 11.529015 4.795601 28 C 5.497125 5.065817 6.539953 12.845620 5.645978 29 C 6.187040 5.527435 7.208931 13.926431 6.320164 30 C 5.925690 5.437320 6.684403 13.786367 6.224671 31 C 4.917564 4.882567 5.358352 12.561318 5.447631 32 H 2.097935 2.150607 6.340503 9.595684 1.080922 33 H 3.229944 2.145013 6.156718 12.250627 3.146001 34 H 3.225608 5.004199 1.936113 8.158027 4.360057 35 H 5.091036 6.137955 3.317047 10.938855 6.149106 36 H 6.920449 8.950640 3.344906 7.700854 8.217615 37 H 6.888188 9.090862 4.065638 5.629527 8.084662 38 H 8.062839 10.287464 5.831199 3.485584 9.092085 39 H 6.602403 8.652998 4.894029 3.488954 7.453251 40 H 5.116601 7.203863 2.530375 5.641518 6.201794 41 H 4.204330 4.547533 4.946230 10.732405 4.596322 42 H 7.133423 6.252692 8.281700 14.929381 7.145024 43 H 6.718463 6.108111 7.438957 14.691265 6.991607 44 H 3.263189 3.959253 4.078603 10.952997 4.120610 45 H 2.518833 4.181067 2.755407 9.197161 3.744995 46 H 5.634516 6.954917 3.005712 9.655955 6.660066 47 H 6.637030 7.922925 3.472508 10.548014 7.742510 48 H 6.093256 6.951979 4.187387 11.338398 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386052 1.551852 0.000000 14 C 4.799586 2.545371 1.563388 0.000000 15 C 5.894678 3.919095 2.561955 1.535120 0.000000 16 C 5.459869 2.976362 2.526768 1.506824 2.481730 17 C 7.235579 4.807741 4.826260 3.916738 4.666112 18 C 6.679399 4.390982 4.277586 3.673321 4.351210 19 C 10.347832 8.952922 8.929082 8.921613 9.276504 20 C 7.381901 5.363312 5.288547 4.937794 5.488798 21 C 8.360690 6.397256 6.525883 6.143973 6.774990 22 C 9.231976 7.472143 7.590710 7.341199 7.891813 23 C 9.231159 7.661802 7.625738 7.539917 7.941493 24 C 8.353609 6.824201 6.600966 6.600314 6.883952 25 C 7.386261 5.631977 5.349014 5.240463 5.573500 26 C 3.311765 2.515201 1.525466 2.537184 2.999011 27 C 3.726346 3.582285 2.535855 3.621213 3.663814 28 C 4.387827 4.717551 3.805883 4.764231 4.654445 29 C 4.697803 5.074805 4.347838 5.118540 5.095036 30 C 4.370292 4.385465 3.844169 4.417124 4.637818 31 C 3.680527 3.103678 2.557369 3.122409 3.617492 32 H 3.130247 4.461069 5.222078 6.632725 7.633724 33 H 1.080404 2.863027 3.589607 4.877040 5.918824 34 H 4.372584 2.656771 1.930886 2.491872 3.088189 35 H 4.918784 2.740789 2.164122 1.091901 2.153851 36 H 8.159107 5.768793 5.885696 4.952570 5.662802 37 H 8.603266 6.548603 6.813773 6.306282 7.047977 38 H 10.065379 8.330695 8.550125 8.270621 8.869495 39 H 8.601490 7.280897 6.943124 7.076743 7.226807 40 H 6.842867 5.148989 4.636388 4.618223 4.802243 41 H 4.011828 3.827209 2.732014 3.865214 3.817207 42 H 5.528083 6.121649 5.430623 6.168659 6.058336 43 H 5.016739 5.061874 4.689568 5.088413 5.348851 44 H 2.727289 1.089852 2.184439 2.817571 4.228840 45 H 3.299553 1.089373 2.176968 2.735073 4.180675 46 H 6.067394 4.219745 2.781302 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245270 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297675 6.772067 27 C 4.878535 7.245947 6.567122 10.543411 7.385566 28 C 6.128154 8.532915 7.915705 11.880048 8.763039 29 C 6.575905 8.988719 8.556738 12.921620 9.554520 30 C 5.869213 8.216299 7.963636 12.731319 9.095979 31 C 4.530114 6.858607 6.612029 11.486154 7.766589 32 H 6.769383 7.957472 7.055202 8.848911 7.132035 33 H 5.741949 7.651907 7.229654 11.266969 8.081212 34 H 2.453670 4.203961 3.189466 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870699 4.631868 2.673202 3.401298 40 H 3.782031 4.021509 2.685944 4.591381 2.147494 41 H 4.901565 7.150110 6.297526 9.789719 6.929753 42 H 7.639267 10.054105 9.632432 13.940126 10.624543 43 H 6.509126 8.770630 8.658554 13.618186 9.865809 44 H 3.392240 5.164236 5.014762 9.866636 6.127711 45 H 2.565416 3.951431 3.545410 8.112961 4.480151 46 H 2.769607 4.794694 4.199912 8.596314 5.102746 47 H 2.685561 4.465650 4.390917 9.442407 5.585117 48 H 3.436812 5.699338 5.407594 10.257406 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036396 9.076674 9.033581 7.932798 6.724838 27 C 8.709863 9.618338 9.377317 8.163380 7.079405 28 C 10.089998 11.000045 10.736936 9.502261 8.441027 29 C 10.843789 11.852819 11.716165 10.537004 9.395264 30 C 10.318870 11.426593 11.451800 10.367502 9.138380 31 C 8.964741 10.095002 10.179228 9.145873 7.886346 32 H 7.897529 8.335246 8.060451 7.304327 6.809277 33 H 9.087451 10.043643 10.099956 9.205142 8.157516 34 H 5.115462 6.004634 5.847295 4.733872 3.548335 35 H 6.797512 8.066115 8.394967 7.543247 6.170643 36 H 2.929035 4.246051 5.260265 5.270399 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272967 9.067193 8.694534 7.427791 6.444709 42 H 11.920665 12.919044 12.754172 11.554673 10.434263 43 H 11.041199 12.201028 12.310005 11.272548 10.010960 44 H 7.082604 8.235389 8.546632 7.776937 6.547551 45 H 5.411772 6.506783 6.803272 6.090312 4.907057 46 H 6.456044 7.444766 7.324440 6.170488 4.939483 47 H 6.779980 7.937464 8.092194 7.129653 5.816542 48 H 7.837404 8.941969 8.944471 7.836957 6.554083 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640697 5.631306 6.456337 7.219628 7.227918 33 H 3.152482 3.657991 4.063034 4.065635 3.606336 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760880 4.035741 4.987515 5.043781 4.091859 36 H 7.308860 8.321402 9.603040 10.028556 9.212131 37 H 8.334622 9.148340 10.513969 11.153644 10.504644 38 H 10.052107 10.639382 12.022757 12.845435 12.372763 39 H 8.157785 8.204728 9.491527 10.619056 10.590752 40 H 5.910555 6.148743 7.488545 8.492657 8.328195 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980718 4.912095 4.966468 4.032626 45 H 3.460641 4.489146 5.708235 6.127470 5.420820 46 H 3.319630 3.649804 4.730406 5.436796 5.220577 47 H 4.009142 4.725437 5.636444 5.960557 5.409210 48 H 2.672752 3.194917 3.929405 4.240291 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486609 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990292 4.953276 0.000000 35 H 2.825547 7.126419 4.792972 3.492462 0.000000 36 H 7.857269 8.765677 8.580910 5.244057 5.209954 37 H 9.128947 8.357968 9.264586 5.643347 6.806753 38 H 11.025911 9.087046 10.880687 7.026848 8.932867 39 H 9.444519 7.352862 9.477969 5.018026 8.082231 40 H 7.134417 6.451009 7.574991 2.764772 5.631661 41 H 3.363251 5.289481 4.212864 3.180144 4.519880 42 H 3.383837 8.000994 4.830037 6.932880 6.050257 43 H 2.132238 8.015239 4.114585 6.555060 4.560112 44 H 2.794205 5.157315 2.689432 3.641591 2.568135 45 H 4.096454 4.594616 3.789568 2.556019 3.026344 46 H 4.243852 7.403119 6.244637 2.663186 3.059891 47 H 4.431886 8.588534 6.842327 3.894749 2.516293 48 H 3.073293 7.889848 5.746774 3.763159 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316820 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822764 10.110536 7.366453 5.468160 42 H 11.089901 12.235960 13.916802 11.595892 9.511486 43 H 9.717337 11.142972 13.115238 11.548815 9.243355 44 H 6.059925 7.092748 9.040058 8.291463 6.109582 45 H 4.859916 5.513357 7.323167 6.660701 4.598811 46 H 5.802610 6.887152 8.469302 6.397174 4.059759 47 H 5.352939 6.961958 8.866389 7.548810 5.158620 48 H 6.692611 8.111357 9.929696 8.104562 5.718491 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471061 5.965363 4.506804 0.000000 45 H 4.572001 7.185128 6.065803 1.770810 0.000000 46 H 3.491022 6.391106 6.054260 4.763607 4.407402 47 H 4.894161 6.874334 5.987935 4.915785 4.826601 48 H 3.557138 5.135885 4.550706 4.420700 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797246561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000011 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000004 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000005 -0.000000225 2 9 0.000000251 0.000000577 0.000000320 3 9 0.000000124 0.000000712 0.000000201 4 8 -0.000000128 0.000000019 0.000000106 5 7 0.000000248 0.000000054 0.000000520 6 7 0.000000122 -0.000000239 0.000000188 7 7 0.000000288 0.000000033 0.000000695 8 7 -0.000000156 -0.000000092 -0.000000151 9 7 -0.000000480 -0.000001287 -0.000000609 10 6 0.000000305 -0.000000345 0.000000661 11 6 0.000000321 0.000000008 0.000000574 12 6 0.000000228 0.000000128 0.000000266 13 6 0.000000159 0.000000213 0.000000057 14 6 -0.000000019 0.000000203 -0.000000113 15 6 -0.000000095 0.000000460 -0.000000258 16 6 -0.000000006 0.000000163 -0.000000074 17 6 -0.000000159 -0.000000109 -0.000000143 18 6 -0.000000077 -0.000000264 -0.000000465 19 6 -0.000000449 -0.000001107 -0.000000543 20 6 -0.000000223 -0.000000477 -0.000000286 21 6 -0.000000298 -0.000000710 -0.000000368 22 6 -0.000000262 -0.000000926 -0.000000437 23 6 -0.000000313 -0.000000923 -0.000000450 24 6 -0.000000348 -0.000000701 -0.000000386 25 6 -0.000000266 -0.000000448 -0.000000396 26 6 0.000000173 0.000000474 0.000000185 27 6 0.000000126 0.000000461 0.000000113 28 6 0.000000282 0.000000632 0.000000193 29 6 0.000000239 0.000000839 0.000000292 30 6 0.000000288 0.000000810 0.000000350 31 6 0.000000208 0.000000616 0.000000316 32 1 0.000000283 -0.000000379 0.000000582 33 1 0.000000355 0.000000275 0.000000656 34 1 0.000000018 0.000000028 -0.000000098 35 1 0.000000077 0.000000475 0.000000021 36 1 -0.000000175 -0.000000303 -0.000000275 37 1 -0.000000264 -0.000000668 -0.000000312 38 1 -0.000000355 -0.000001056 -0.000000418 39 1 -0.000000347 -0.000000704 -0.000000490 40 1 -0.000000258 -0.000000322 -0.000000381 41 1 0.000000072 0.000000356 0.000000055 42 1 0.000000318 0.000000990 0.000000364 43 1 0.000000341 0.000000946 0.000000427 44 1 0.000000144 0.000000163 0.000000385 45 1 0.000000161 -0.000000031 0.000000255 46 1 -0.000000140 0.000000362 -0.000000352 47 1 -0.000000135 0.000000482 -0.000000349 48 1 -0.000000035 0.000000608 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000036 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= 1.50D-11 DEPred=-3.89D-11 R=-3.86D-01 Trust test=-3.86D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00277 0.00362 0.00421 0.00701 0.00817 Eigenvalues --- 0.01027 0.01150 0.01271 0.01644 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02344 0.02394 0.02519 Eigenvalues --- 0.02584 0.02889 0.03003 0.03284 0.04518 Eigenvalues --- 0.04788 0.05055 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06736 0.07004 Eigenvalues --- 0.07704 0.08444 0.08772 0.09516 0.12575 Eigenvalues --- 0.14925 0.15599 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16338 0.17547 0.18134 Eigenvalues --- 0.19179 0.19448 0.21210 0.22007 0.22138 Eigenvalues --- 0.22913 0.23133 0.23485 0.23646 0.23896 Eigenvalues --- 0.24164 0.24607 0.24899 0.24981 0.25103 Eigenvalues --- 0.25147 0.25728 0.26199 0.26413 0.26992 Eigenvalues --- 0.28714 0.29537 0.30201 0.30497 0.31919 Eigenvalues --- 0.33299 0.33427 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34981 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35574 0.35604 0.35616 0.35816 Eigenvalues --- 0.35997 0.36030 0.36281 0.36510 0.38747 Eigenvalues --- 0.39369 0.40264 0.41085 0.42502 0.42853 Eigenvalues --- 0.43408 0.43654 0.46093 0.46319 0.46666 Eigenvalues --- 0.47210 0.47423 0.47739 0.47968 0.48374 Eigenvalues --- 0.48551 0.49542 0.50598 0.51430 0.52562 Eigenvalues --- 0.52966 0.53833 0.55610 0.57706 0.60690 Eigenvalues --- 0.65402 0.67010 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.39585690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77006243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.467796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927257 6.670274 2 9 0 -1.999779 10.813993 2.821650 3 9 0 2.357981 9.390866 -0.063538 4 8 0 1.085911 8.421954 4.459199 5 7 0 1.126923 11.192011 5.092788 6 7 0 2.131406 10.913700 5.954341 7 7 0 2.718910 12.602304 4.576996 8 7 0 -0.490006 7.382038 6.489536 9 7 0 3.765245 4.253760 11.995098 10 6 0 3.058270 11.782570 5.605684 11 6 0 1.499061 12.197941 4.282328 12 6 0 -0.103088 10.428071 5.111496 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349054 8.335757 4.370749 15 6 0 -1.361819 7.112868 3.442863 16 6 0 -1.474882 7.878245 5.800913 17 6 0 -2.192349 7.232028 8.032918 18 6 0 -0.872892 7.015628 7.765425 19 6 0 2.983649 4.723229 11.282516 20 6 0 0.122260 6.433586 8.683381 21 6 0 -0.113973 6.374919 10.060929 22 6 0 0.817835 5.813041 10.915499 23 6 0 2.013635 5.304236 10.400058 24 6 0 2.264826 5.365339 9.026994 25 6 0 1.323991 5.926387 8.180236 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173751 9.302382 1.959470 28 6 0 1.274968 9.743787 0.651899 29 6 0 0.308090 10.531841 0.054440 30 6 0 -0.803974 10.887749 0.806876 31 6 0 -0.902305 10.445333 2.112534 32 1 0 4.010772 11.832254 6.114274 33 1 0 0.857142 12.599586 3.511683 34 1 0 0.928657 7.988716 5.319974 35 1 0 -2.207872 8.968114 4.136645 36 1 0 -2.742475 7.007106 8.933754 37 1 0 -1.027090 6.786618 10.475319 38 1 0 0.628447 5.773501 11.981766 39 1 0 3.192766 4.971440 8.629090 40 1 0 1.513685 5.968966 7.115008 41 1 0 1.952159 8.688730 2.391537 42 1 0 0.426743 10.856159 -0.972139 43 1 0 -1.595482 11.502514 0.395469 44 1 0 -0.928328 11.083140 4.832855 45 1 0 -0.246547 10.104539 6.141778 46 1 0 -0.475974 6.499784 3.616249 47 1 0 -2.249466 6.504251 3.627346 48 1 0 -1.371538 7.421345 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475602 3.882941 5.598868 2.841889 0.000000 6 N 5.959735 5.185594 6.211701 3.088253 1.352301 7 N 7.659731 5.342782 5.654923 4.489530 2.188467 8 N 2.551626 5.245104 7.422209 2.772582 4.368210 9 N 9.343159 12.665872 13.182600 9.019004 10.136171 10 C 7.239538 5.854302 6.192797 4.061818 2.083728 11 C 6.630872 4.036183 5.244422 3.802638 1.344332 12 C 4.115615 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699385 3.806734 5.596519 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326521 9.535128 4.993434 5.945031 18 C 2.540488 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555009 12.284593 7.989971 9.143594 20 C 3.985441 7.619115 9.500134 4.767174 6.045190 21 C 4.700883 8.698782 10.849484 6.083539 7.030407 22 C 6.073392 9.922644 11.649555 6.968651 7.933021 23 C 6.759393 10.192998 11.238592 6.773083 7.976170 24 C 6.291684 9.294137 9.942400 5.621164 7.122002 25 C 4.977409 7.978132 9.001753 4.486720 6.107206 26 C 5.270905 2.370839 3.620097 2.358620 3.018029 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146966 30 C 6.918256 2.344078 3.605030 4.794922 4.710624 31 C 5.604864 1.357647 4.059144 3.681562 3.682011 32 H 8.023408 6.928561 6.845251 4.787925 3.125689 33 H 6.819194 3.438965 5.032952 4.289840 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217456 35 H 2.844802 2.275914 6.218301 3.354302 4.120775 36 H 2.454510 7.238910 10.613587 6.056400 6.873041 37 H 4.424729 8.703134 11.371382 6.582766 7.281409 38 H 6.770795 10.780625 12.695116 7.988279 8.778768 39 H 7.115423 9.737778 9.787235 5.808002 7.447728 40 H 4.918458 7.365572 7.997109 3.640530 5.614193 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352677 2.554187 4.505509 5.761390 5.438079 44 H 4.186794 2.294645 6.135005 3.358376 2.074482 45 H 3.531366 3.821047 6.767484 2.727198 2.041910 46 H 4.197093 4.643897 5.470876 2.616255 5.173629 47 H 3.436920 4.391511 6.571433 3.936281 5.960085 48 H 4.593323 3.476460 4.882470 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419200 0.000000 9 N 9.138653 11.217007 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899869 0.000000 11 C 2.201082 1.318472 5.658717 11.301877 2.086848 12 C 2.437045 3.602312 3.365563 10.023476 3.474633 13 C 3.303872 4.414913 2.970345 10.007212 4.296103 14 C 4.611633 5.898668 2.477257 10.047360 5.729755 15 C 5.740773 6.933434 3.180366 10.373139 6.783885 16 C 4.716232 6.434485 1.300155 8.886155 5.985928 17 C 6.047317 8.056284 2.302716 7.749960 7.359884 18 C 5.244120 7.367365 1.381575 6.857869 6.545399 19 C 8.212046 10.349585 6.489084 1.157180 9.059045 20 C 5.617451 7.852266 2.467263 5.384278 6.834033 21 C 6.519688 8.768071 3.729683 4.825832 7.691230 22 C 7.235695 9.480759 4.874561 3.504870 8.297527 23 C 7.158517 9.363080 5.087010 2.591483 8.126875 24 C 6.343761 8.507781 4.253806 3.506637 7.315447 25 C 5.520853 7.713430 2.875408 4.828102 6.628040 26 C 4.036647 4.379922 4.430532 11.347596 4.669410 27 C 4.412760 4.486474 5.193968 11.529018 4.795584 28 C 5.497097 5.065815 6.539954 12.845623 5.645954 29 C 6.187013 5.527421 7.208930 13.926433 6.320137 30 C 5.925667 5.437299 6.684401 13.786366 6.224645 31 C 4.917545 4.882550 5.358350 12.561316 5.447610 32 H 2.097936 2.150607 6.340524 9.595725 1.080922 33 H 3.229944 2.145013 6.156722 12.250641 3.146001 34 H 3.225610 5.004220 1.936114 8.158027 4.360070 35 H 5.091038 6.137949 3.317046 10.938855 6.149105 36 H 6.920484 8.950660 3.344906 7.700854 8.217649 37 H 6.888262 9.090927 4.065643 5.629527 8.084742 38 H 8.062902 10.287527 5.831203 3.485584 9.092160 39 H 6.602365 8.652982 4.894026 3.488954 7.453226 40 H 5.116554 7.203835 2.530369 5.641518 6.201757 41 H 4.204307 4.547549 4.946232 10.732410 4.596311 42 H 7.133394 6.252675 8.281699 14.929384 7.144994 43 H 6.718441 6.108083 7.438955 14.691263 6.991579 44 H 3.263191 3.959251 4.078587 10.952980 4.120611 45 H 2.518837 4.181066 2.755398 9.197143 3.744997 46 H 5.634515 6.954931 3.005719 9.655965 6.660072 47 H 6.637032 7.922931 3.472512 10.548020 7.742515 48 H 6.093250 6.951983 4.187391 11.338405 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481731 17 C 7.235587 4.807744 4.826262 3.916738 4.666110 18 C 6.679408 4.390979 4.277586 3.673322 4.351212 19 C 10.347848 8.952913 8.929080 8.921614 9.276510 20 C 7.381913 5.363306 5.288547 4.937794 5.488802 21 C 8.360723 6.397268 6.525893 6.143977 6.774990 22 C 9.232008 7.472151 7.590718 7.341202 7.891814 23 C 9.231175 7.661794 7.625736 7.539918 7.941500 24 C 8.353604 6.824177 6.600954 6.600313 6.883962 25 C 7.386253 5.631951 5.349001 5.240460 5.573511 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621212 3.663815 28 C 4.387837 4.717552 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095035 30 C 4.370280 4.385465 3.844169 4.417123 4.637817 31 C 3.680517 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222076 6.632730 7.633726 33 H 1.080404 2.863027 3.589620 4.877041 5.918834 34 H 4.372602 2.656767 1.930886 2.491874 3.088193 35 H 4.918777 2.740789 2.164122 1.091901 2.153851 36 H 8.159116 5.768797 5.885698 4.952570 5.662798 37 H 8.603314 6.548630 6.813791 6.306288 7.047974 38 H 10.065424 8.330713 8.550139 8.270626 8.869495 39 H 8.601471 7.280862 6.943105 7.076739 7.226820 40 H 6.842837 5.148944 4.636362 4.618218 4.802259 41 H 4.011852 3.827209 2.732014 3.865215 3.817208 42 H 5.528081 6.121650 5.430623 6.168658 6.058335 43 H 5.016721 5.061875 4.689567 5.088411 5.348850 44 H 2.727285 1.089852 2.184439 2.817564 4.228836 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067407 4.219745 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297674 6.772067 27 C 4.878536 7.245948 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575904 8.988719 8.556738 12.921621 9.554520 30 C 5.869211 8.216299 7.963635 12.731318 9.095978 31 C 4.530113 6.858607 6.612028 11.486152 7.766587 32 H 6.769400 7.957510 7.055236 8.848951 7.132072 33 H 5.741948 7.651904 7.229656 11.266982 8.081217 34 H 2.453672 4.203964 3.189468 7.101993 3.792257 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789723 6.929756 42 H 7.639266 10.054104 9.632432 13.940128 10.624544 43 H 6.509124 8.770628 8.658552 13.618184 9.865808 44 H 3.392227 5.164224 5.014747 9.866619 6.127695 45 H 2.565420 3.951439 3.545406 8.112944 4.480141 46 H 2.769608 4.794693 4.199916 8.596324 5.102753 47 H 2.685560 4.465645 4.390918 9.442413 5.585120 48 H 3.436812 5.699336 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033581 7.932788 6.724827 27 C 8.709874 9.618349 9.377319 8.163373 7.079396 28 C 10.090008 11.000055 10.736939 9.502255 8.441019 29 C 10.843798 11.852827 11.716167 10.536996 9.395256 30 C 10.318878 11.426600 11.451799 10.367492 9.138370 31 C 8.964749 10.095009 10.179226 9.145863 7.886334 32 H 7.897601 8.335318 8.060491 7.304331 6.809277 33 H 9.087473 10.043666 10.099967 9.205138 8.157507 34 H 5.115473 6.004643 5.847296 4.733862 3.548322 35 H 6.797516 8.066118 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272980 9.067205 8.694538 7.427784 6.444701 42 H 11.920674 12.919053 12.754174 11.554666 10.434255 43 H 11.041205 12.201034 12.310004 11.272538 10.010950 44 H 7.082604 8.235386 8.546616 7.776907 6.547519 45 H 5.411782 6.506786 6.803255 6.090277 4.907020 46 H 6.456046 7.444770 7.324449 6.170503 4.939497 47 H 6.779974 7.937461 8.092200 7.129667 5.816557 48 H 7.837405 8.941972 8.944478 7.836967 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456304 7.219593 7.227887 33 H 3.152500 3.658027 4.063069 4.065655 3.606338 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308861 8.321404 9.603041 10.028556 9.212130 37 H 8.334640 9.148359 10.513987 11.153660 10.504659 38 H 10.052120 10.639398 12.022773 12.845449 12.372775 39 H 8.157768 8.204713 9.491514 10.619042 10.590737 40 H 5.910533 6.148722 7.488527 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636445 5.960556 5.409210 48 H 2.672754 3.194918 3.929405 4.240290 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990303 4.953297 0.000000 35 H 2.825545 7.126419 4.792961 3.492464 0.000000 36 H 7.857269 8.765721 8.580905 5.244061 5.209953 37 H 9.128962 8.358063 9.264619 5.643365 6.806759 38 H 11.025922 9.087138 10.880719 7.026861 8.932871 39 H 9.444502 7.352836 9.477954 5.018007 8.082225 40 H 7.134396 6.450973 7.574967 2.764741 5.631654 41 H 3.363251 5.289461 4.212907 3.180145 4.519880 42 H 3.383837 8.000955 4.830056 6.932881 6.050255 43 H 2.132238 8.015207 4.114574 6.555060 4.560110 44 H 2.794213 5.157317 2.689425 3.641585 2.568127 45 H 4.096458 4.594619 3.789564 2.556007 3.026354 46 H 4.243851 7.403124 6.244655 2.663191 3.059891 47 H 4.431887 8.588539 6.842331 3.894752 2.516294 48 H 3.073293 7.889843 5.746785 3.763164 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822783 10.110553 7.366439 5.468140 42 H 11.089900 12.235976 13.916816 11.595879 9.511469 43 H 9.717335 11.142986 13.115248 11.548800 9.243337 44 H 6.059914 7.092761 9.040064 8.291424 6.109536 45 H 4.859925 5.513386 7.323180 6.660654 4.598756 46 H 5.802608 6.887151 8.469304 6.397192 4.059781 47 H 5.352933 6.961945 8.866381 7.548831 5.158646 48 H 6.692608 8.111356 9.929697 8.104575 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965375 4.506813 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491022 6.391104 6.054258 4.763603 4.407402 47 H 4.894163 6.874333 5.987934 4.915779 4.826606 48 H 3.557140 5.135884 4.550705 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795145312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000013 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000149 0.000000047 -0.000000145 2 9 0.000000239 0.000000585 0.000000289 3 9 0.000000233 0.000000686 0.000000139 4 8 0.000000069 0.000000074 -0.000000080 5 7 0.000000101 -0.000000100 0.000000309 6 7 0.000000217 -0.000000127 0.000000668 7 7 0.000000467 -0.000000239 0.000000665 8 7 -0.000000025 -0.000000081 -0.000000314 9 7 -0.000000592 -0.000001221 -0.000000714 10 6 0.000000179 -0.000000106 0.000000433 11 6 0.000000433 0.000000191 0.000000657 12 6 0.000000110 -0.000000114 0.000000292 13 6 0.000000038 0.000000347 0.000000079 14 6 0.000000033 0.000000248 0.000000038 15 6 -0.000000080 0.000000523 -0.000000209 16 6 -0.000000294 0.000000154 -0.000000292 17 6 -0.000000232 -0.000000184 -0.000000307 18 6 -0.000000304 -0.000000308 0.000000016 19 6 -0.000000049 -0.000001335 -0.000000204 20 6 -0.000000198 -0.000000501 -0.000000261 21 6 -0.000000261 -0.000000627 -0.000000376 22 6 -0.000000424 -0.000000778 -0.000000394 23 6 -0.000000535 -0.000000808 -0.000000566 24 6 -0.000000327 -0.000000743 -0.000000635 25 6 -0.000000267 -0.000000549 -0.000000387 26 6 0.000000147 0.000000435 0.000000211 27 6 0.000000158 0.000000471 0.000000120 28 6 0.000000088 0.000000691 0.000000288 29 6 0.000000299 0.000000857 0.000000283 30 6 0.000000288 0.000000794 0.000000328 31 6 0.000000214 0.000000627 0.000000312 32 1 0.000000203 -0.000000395 0.000000578 33 1 0.000000347 0.000000247 0.000000568 34 1 -0.000000055 -0.000000038 -0.000000018 35 1 0.000000087 0.000000436 0.000000013 36 1 -0.000000148 -0.000000273 -0.000000308 37 1 -0.000000198 -0.000000615 -0.000000292 38 1 -0.000000308 -0.000000990 -0.000000387 39 1 -0.000000344 -0.000000793 -0.000000495 40 1 -0.000000252 -0.000000402 -0.000000407 41 1 0.000000079 0.000000354 0.000000050 42 1 0.000000299 0.000000990 0.000000371 43 1 0.000000329 0.000000934 0.000000413 44 1 0.000000262 0.000000242 0.000000327 45 1 0.000000114 -0.000000047 0.000000245 46 1 -0.000000127 0.000000346 -0.000000334 47 1 -0.000000129 0.000000482 -0.000000363 48 1 -0.000000033 0.000000613 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001335 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000097 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= -8.19D-12 DEPred=-1.47D-11 R= 5.58D-01 Trust test= 5.58D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00277 0.00362 0.00421 0.00701 0.00817 Eigenvalues --- 0.01027 0.01150 0.01271 0.01644 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02344 0.02394 0.02519 Eigenvalues --- 0.02584 0.02889 0.03003 0.03284 0.04518 Eigenvalues --- 0.04788 0.05055 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06736 0.07004 Eigenvalues --- 0.07704 0.08444 0.08772 0.09516 0.12575 Eigenvalues --- 0.14925 0.15599 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16040 0.16048 0.16338 0.17547 0.18134 Eigenvalues --- 0.19179 0.19448 0.21210 0.22007 0.22138 Eigenvalues --- 0.22913 0.23133 0.23485 0.23646 0.23896 Eigenvalues --- 0.24164 0.24607 0.24899 0.24981 0.25103 Eigenvalues --- 0.25147 0.25728 0.26199 0.26413 0.26992 Eigenvalues --- 0.28714 0.29537 0.30201 0.30497 0.31919 Eigenvalues --- 0.33299 0.33427 0.34323 0.34593 0.34694 Eigenvalues --- 0.34748 0.34981 0.35042 0.35474 0.35530 Eigenvalues --- 0.35553 0.35574 0.35604 0.35616 0.35816 Eigenvalues --- 0.35997 0.36030 0.36281 0.36510 0.38747 Eigenvalues --- 0.39369 0.40264 0.41085 0.42502 0.42853 Eigenvalues --- 0.43408 0.43654 0.46093 0.46319 0.46666 Eigenvalues --- 0.47210 0.47423 0.47739 0.47968 0.48374 Eigenvalues --- 0.48551 0.49542 0.50598 0.51430 0.52562 Eigenvalues --- 0.52966 0.53833 0.55610 0.57706 0.60690 Eigenvalues --- 0.65402 0.67010 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.22392322D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77006243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 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A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 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D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00207 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000050 0.000004 NO Predicted change in Energy=-7.443524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670276 2 9 0 -1.999799 10.813971 2.821627 3 9 0 2.358003 9.390890 -0.063520 4 8 0 1.085907 8.421975 4.459209 5 7 0 1.126900 11.192014 5.092807 6 7 0 2.131343 10.913724 5.954414 7 7 0 2.718925 12.602271 4.577033 8 7 0 -0.490007 7.382034 6.489528 9 7 0 3.765263 4.253753 11.995072 10 6 0 3.058230 11.782571 5.605767 11 6 0 1.499084 12.197911 4.282328 12 6 0 -0.103117 10.428082 5.111488 13 6 0 -0.055692 9.191859 4.174607 14 6 0 -1.349058 8.335754 4.370744 15 6 0 -1.361810 7.112865 3.442859 16 6 0 -1.474885 7.878242 5.800908 17 6 0 -2.192342 7.232035 8.032919 18 6 0 -0.872888 7.015631 7.765420 19 6 0 2.983664 4.723224 11.282494 20 6 0 0.122267 6.433587 8.683372 21 6 0 -0.113926 6.374992 10.060930 22 6 0 0.817884 5.813112 10.915496 23 6 0 2.013647 5.304233 10.400041 24 6 0 2.264798 5.365265 9.026966 25 6 0 1.323961 5.926317 8.180213 26 6 0 0.064270 9.651576 2.725016 27 6 0 1.173757 9.302396 1.959477 28 6 0 1.274979 9.743799 0.651906 29 6 0 0.308098 10.531842 0.054438 30 6 0 -0.803978 10.887738 0.806863 31 6 0 -0.902314 10.445322 2.112521 32 1 0 4.010711 11.832263 6.114397 33 1 0 0.857203 12.599534 3.511639 34 1 0 0.928649 7.988731 5.319981 35 1 0 -2.207880 8.968103 4.136637 36 1 0 -2.742463 7.007115 8.933759 37 1 0 -1.027013 6.786751 10.475329 38 1 0 0.628528 5.773628 11.981771 39 1 0 3.192710 4.971308 8.629051 40 1 0 1.513625 5.968842 7.114976 41 1 0 1.952169 8.688754 2.391552 42 1 0 0.426756 10.856159 -0.972141 43 1 0 -1.595489 11.502492 0.395448 44 1 0 -0.928347 11.083155 4.832822 45 1 0 -0.246603 10.104558 6.141768 46 1 0 -0.475959 6.499789 3.616246 47 1 0 -2.249451 6.504239 3.627341 48 1 0 -1.371530 7.421341 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651213 4.233781 4.797093 0.000000 5 N 5.475578 3.882965 5.598873 2.841874 0.000000 6 N 5.959680 5.185619 6.211758 3.088266 1.352301 7 N 7.659708 5.342829 5.654906 4.489488 2.188467 8 N 2.551626 5.245109 7.422204 2.772576 4.368199 9 N 9.343158 12.665879 13.182572 9.018994 10.136157 10 C 7.239490 5.854339 6.192840 4.061805 2.083728 11 C 6.630865 4.036226 5.244378 3.802591 1.344331 12 C 4.115602 2.998295 5.823537 2.421511 1.448062 13 C 4.044327 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994126 5.875229 2.438097 3.848372 15 C 3.699395 3.806724 5.596526 2.956021 5.055242 16 C 1.735502 4.215467 7.167333 2.941676 4.272210 17 C 1.718857 6.326524 9.535126 4.993424 5.945003 18 C 2.540487 6.335488 8.796182 4.092153 5.346418 19 C 8.188874 11.555016 12.284568 7.989961 9.143580 20 C 3.985440 7.619120 9.500121 4.767164 6.045170 21 C 4.700886 8.698768 10.849450 6.083504 7.030334 22 C 6.073395 9.922633 11.649518 6.968619 7.932956 23 C 6.759392 10.193004 11.238570 6.773072 7.976153 24 C 6.291679 9.294161 9.942398 5.621180 7.122038 25 C 4.977404 7.978157 9.001758 4.486742 6.107248 26 C 5.270904 2.370839 3.620097 2.358620 3.018040 27 C 6.426839 3.619339 2.345802 2.651701 3.659318 28 C 7.588979 4.071501 1.345110 4.034665 4.673420 29 C 7.831946 3.614321 2.348999 4.945557 5.146983 30 C 6.918260 2.344078 3.605030 4.794922 4.710646 31 C 5.604865 1.357647 4.059144 3.681562 3.682032 32 H 8.023348 6.928599 6.845320 4.787921 3.125689 33 H 6.819211 3.439014 5.032848 4.289778 2.133996 34 H 4.132124 4.774889 5.743795 0.976401 3.217442 35 H 2.844803 2.275912 6.218308 3.354302 4.120776 36 H 2.454512 7.238914 10.613585 6.056390 6.873010 37 H 4.424735 8.703101 11.371333 6.582712 7.281293 38 H 6.770800 10.780603 12.695067 7.988234 8.778674 39 H 7.115416 9.737815 9.787249 5.808038 7.447804 40 H 4.918449 7.365614 7.997137 3.640591 5.614290 41 H 6.570812 4.507722 2.585551 2.257606 3.774144 42 H 8.863672 4.503623 2.588884 5.988263 6.114458 43 H 7.352683 2.554187 4.505509 5.761390 5.438104 44 H 4.186808 2.294641 6.134983 3.358375 2.074483 45 H 3.531333 3.821034 6.767488 2.727210 2.041908 46 H 4.197104 4.643886 5.470877 2.616259 5.173623 47 H 3.436936 4.391503 6.571442 3.936284 5.960082 48 H 4.593332 3.476446 4.882482 3.361010 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430649 6.419170 0.000000 9 N 9.138624 11.216945 7.629185 0.000000 10 C 1.317411 1.358429 5.721516 9.899809 0.000000 11 C 2.201082 1.318472 5.658700 11.301842 2.086848 12 C 2.437044 3.602313 3.365574 10.023494 3.474632 13 C 3.303885 4.414901 2.970346 10.007210 4.296106 14 C 4.611630 5.898661 2.477255 10.047356 5.729749 15 C 5.740780 6.933421 3.180360 10.373126 6.783885 16 C 4.716205 6.434466 1.300156 8.886154 5.985900 17 C 6.047253 8.056247 2.302716 7.749959 7.359821 18 C 5.244070 7.367324 1.381575 6.857868 6.545343 19 C 8.212014 10.349526 6.489082 1.157180 9.058984 20 C 5.617403 7.852217 2.467262 5.384278 6.833972 21 C 6.519569 8.767962 3.729675 4.825833 7.691096 22 C 7.235589 9.480651 4.874555 3.504871 8.297398 23 C 7.158480 9.363022 5.087008 2.591484 8.126813 24 C 6.343798 8.507784 4.253810 3.506637 7.315460 25 C 5.520894 7.713442 2.875414 4.828102 6.628060 26 C 4.036684 4.379927 4.430530 11.347589 4.669440 27 C 4.412808 4.486460 5.193964 11.529001 4.795617 28 C 5.497151 5.065813 6.539949 12.845603 5.646000 29 C 6.187066 5.527444 7.208928 13.926419 6.320191 30 C 5.925712 5.437338 6.684401 13.786360 6.224697 31 C 4.917582 4.882582 5.358350 12.561314 5.447652 32 H 2.097936 2.150607 6.340482 9.595645 1.080922 33 H 3.229944 2.145013 6.156712 12.250612 3.146001 34 H 3.225610 5.004178 1.936106 8.158019 4.360047 35 H 5.091032 6.137958 3.317047 10.938854 6.149105 36 H 6.920410 8.950620 3.344905 7.700852 8.217577 37 H 6.888090 9.090776 4.065630 5.629529 8.084558 38 H 8.062758 10.287384 5.831194 3.485585 9.091990 39 H 6.602461 8.653029 4.894033 3.488953 7.453297 40 H 5.116672 7.203907 2.530382 5.641519 6.201852 41 H 4.204353 4.547511 4.946226 10.732387 4.596330 42 H 7.133449 6.252702 8.281697 14.929367 7.145052 43 H 6.718484 6.108136 7.438956 14.691261 6.991635 44 H 3.263185 3.959259 4.078616 10.953014 4.120610 45 H 2.518824 4.181066 2.755416 9.197181 3.744990 46 H 5.634525 6.954903 3.005712 9.655949 6.660066 47 H 6.637031 7.922920 3.472504 10.548004 7.742509 48 H 6.093271 6.951979 4.187386 11.338392 6.996043 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386043 1.551852 0.000000 14 C 4.799583 2.545370 1.563388 0.000000 15 C 5.894669 3.919094 2.561956 1.535120 0.000000 16 C 5.459864 2.976362 2.526767 1.506824 2.481731 17 C 7.235571 4.807738 4.826257 3.916739 4.666116 18 C 6.679387 4.390983 4.277583 3.673321 4.351211 19 C 10.347815 8.952930 8.929079 8.921611 9.276498 20 C 7.381887 5.363315 5.288544 4.937792 5.488797 21 C 8.360648 6.397236 6.525866 6.143968 6.774993 22 C 9.231935 7.472129 7.590695 7.341194 7.891814 23 C 9.231142 7.661809 7.625734 7.539915 7.941488 24 C 8.353620 6.824230 6.600976 6.600315 6.883941 25 C 7.386276 5.632008 5.349027 5.240464 5.573490 26 C 3.311757 2.515200 1.525466 2.537185 2.999010 27 C 3.726323 3.582283 2.535855 3.621215 3.663818 28 C 4.387807 4.717548 3.805883 4.764234 4.654448 29 C 4.697796 5.074802 4.347838 5.118542 5.095036 30 C 4.370298 4.385463 3.844169 4.417124 4.637814 31 C 3.680535 3.103677 2.557369 3.122408 3.617487 32 H 3.130246 4.461068 5.222083 6.632724 7.633729 33 H 1.080404 2.863029 3.589590 4.877036 5.918809 34 H 4.372564 2.656774 1.930887 2.491872 3.088193 35 H 4.918787 2.740784 2.164121 1.091901 2.153851 36 H 8.159100 5.768789 5.885693 4.952572 5.662807 37 H 8.603202 6.548563 6.813744 6.306273 7.047984 38 H 10.065322 8.330669 8.550104 8.270614 8.869500 39 H 8.601521 7.280942 6.943143 7.076745 7.226791 40 H 6.842909 5.149043 4.636417 4.618228 4.802224 41 H 4.011795 3.827207 2.732015 3.865218 3.817215 42 H 5.528077 6.121646 5.430623 6.168661 6.058336 43 H 5.016754 5.061873 4.689567 5.088412 5.348845 44 H 2.727297 1.089853 2.184439 2.817575 4.228841 45 H 3.299556 1.089373 2.176969 2.735069 4.180674 46 H 6.067377 4.219745 2.781300 2.168487 1.091173 47 H 6.848243 4.712323 3.512176 2.172051 1.091955 48 H 5.883336 4.245269 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718024 3.027732 2.501161 3.716938 1.398887 22 C 5.973321 4.402733 3.771967 2.452172 2.418935 23 C 6.320395 5.197117 4.266402 1.434305 2.792796 24 C 5.541456 4.933463 3.763014 2.452834 2.418637 25 C 4.159885 3.753796 2.486926 3.718360 1.398057 26 C 3.869732 6.254624 5.764733 10.297668 6.772063 27 C 4.878535 7.245945 6.567117 10.543398 7.385558 28 C 6.128155 8.532914 7.915701 11.880033 8.763030 29 C 6.575906 8.988720 8.556735 12.921608 9.554514 30 C 5.869214 8.216301 7.963635 12.731313 9.095976 31 C 4.530114 6.858608 6.612028 11.486150 7.766587 32 H 6.769366 7.957430 7.055165 8.848870 7.131994 33 H 5.741950 7.651911 7.229650 11.266956 8.081204 34 H 2.453666 4.203952 3.189457 7.101985 3.792246 35 H 2.120113 4.265582 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821011 2.742560 2.723921 4.582051 2.157933 38 H 6.859797 5.067316 4.644829 2.671892 3.401659 39 H 6.183454 5.870694 4.631868 2.673202 3.401298 40 H 3.782033 4.021501 2.685942 4.591382 2.147494 41 H 4.901565 7.150107 6.297519 9.789702 6.929742 42 H 7.639268 10.054106 9.632430 13.940114 10.624537 43 H 6.509127 8.770633 8.658554 13.618183 9.865808 44 H 3.392250 5.164245 5.014774 9.866653 6.127725 45 H 2.565413 3.951423 3.545413 8.112981 4.480161 46 H 2.769609 4.794701 4.199915 8.596309 5.102747 47 H 2.685560 4.465654 4.390917 9.442398 5.585114 48 H 3.436812 5.699342 5.407595 10.257402 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036379 9.076657 9.033575 7.932803 6.724846 27 C 8.709842 9.618317 9.377304 8.163380 7.079408 28 C 10.089977 11.000023 10.736923 9.502259 8.441029 29 C 10.843772 11.852801 11.716155 10.537004 9.395268 30 C 10.318856 11.426580 11.451794 10.367506 9.138386 31 C 8.964727 10.094990 10.179224 9.145880 7.886355 32 H 7.897440 8.335159 8.060409 7.304337 6.809289 33 H 9.087421 10.043613 10.099944 9.205151 8.157529 34 H 5.115439 6.004613 5.847287 4.733879 3.548345 35 H 6.797508 8.066111 8.394966 7.543249 6.170646 36 H 2.929044 4.246056 5.260263 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867660 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272944 9.067168 8.694519 7.427788 6.444711 42 H 11.920648 12.919025 12.754161 11.554672 10.434266 43 H 11.041187 12.201017 12.310002 11.272554 10.010968 44 H 7.082598 8.235387 8.546648 7.776971 6.547587 45 H 5.411755 6.506775 6.803289 6.090353 4.907100 46 H 6.456050 7.444770 7.324435 6.170476 4.939471 47 H 6.779988 7.937468 8.092186 7.129632 5.816520 48 H 7.837406 8.941970 8.944467 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640717 5.631332 6.456370 7.219664 7.227950 33 H 3.152456 3.657942 4.062983 4.065601 3.606325 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760883 4.035745 4.987520 5.043785 4.091862 36 H 7.308859 8.321401 9.603040 10.028558 9.212134 37 H 8.334595 9.148311 10.513940 11.153618 10.504621 38 H 10.052084 10.639354 12.022729 12.845410 12.372743 39 H 8.157799 8.204737 9.491534 10.619064 10.590764 40 H 5.910576 6.148761 7.488560 8.492671 8.328211 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734511 3.980710 4.912084 4.966457 4.032617 45 H 3.460641 4.489148 5.708235 6.127468 5.420817 46 H 3.319624 3.649802 4.730402 5.436790 5.220568 47 H 4.009143 4.725442 5.636450 5.960561 5.409210 48 H 2.672753 3.194926 3.929413 4.240293 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486634 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990284 4.953252 0.000000 35 H 2.825548 7.126417 4.792979 3.492462 0.000000 36 H 7.857271 8.765627 8.580918 5.244048 5.209956 37 H 9.128924 8.357846 9.264540 5.643314 6.806744 38 H 11.025892 9.086930 10.880645 7.026821 8.932862 39 H 9.444534 7.352912 9.477992 5.018044 8.082236 40 H 7.134437 6.451070 7.575025 2.764807 5.631666 41 H 3.363252 5.289501 4.212807 3.180145 4.519885 42 H 3.383837 8.001033 4.830003 6.932881 6.050262 43 H 2.132238 8.015272 4.114589 6.555060 4.560114 44 H 2.794198 5.157314 2.689446 3.641595 2.568136 45 H 4.096451 4.594609 3.789574 2.556027 3.026333 46 H 4.243843 7.403124 6.244611 2.663191 3.059891 47 H 4.431884 8.588534 6.842318 3.894749 2.516295 48 H 3.073286 7.889864 5.746756 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316844 0.000000 38 H 4.709081 2.456950 0.000000 39 H 6.282009 4.950822 4.296450 0.000000 40 H 4.743445 4.291362 4.950475 2.471199 0.000000 41 H 8.226054 8.822732 10.110504 7.366461 5.468179 42 H 11.089903 12.235935 13.916777 11.595899 9.511499 43 H 9.717342 11.142952 13.115221 11.548828 9.243372 44 H 6.059935 7.092722 9.040045 8.291510 6.109635 45 H 4.859906 5.513314 7.323144 6.660759 4.598878 46 H 5.802617 6.887163 8.469310 6.397155 4.059736 47 H 5.352945 6.961976 8.866401 7.548781 5.158584 48 H 6.692615 8.111361 9.929699 8.104551 5.718478 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471054 5.965352 4.506796 0.000000 45 H 4.572004 7.185125 6.065798 1.770810 0.000000 46 H 3.491024 6.391100 6.054249 4.763607 4.407406 47 H 4.894169 6.874338 5.987932 4.915788 4.826598 48 H 3.557153 5.135887 4.550697 4.420697 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803036430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000040 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2941 2765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 0.000000108 -0.000000145 2 9 0.000000200 0.000000634 0.000000316 3 9 0.000000136 0.000000689 0.000000204 4 8 -0.000000031 0.000000179 -0.000000015 5 7 0.000000238 -0.000000058 0.000000537 6 7 0.000000201 -0.000000327 0.000000235 7 7 0.000000288 0.000000028 0.000000847 8 7 -0.000000077 -0.000000138 -0.000000160 9 7 -0.000000323 -0.000001395 -0.000000442 10 6 0.000000382 -0.000000225 0.000000528 11 6 0.000000258 0.000000117 0.000000434 12 6 0.000000173 0.000000336 0.000000293 13 6 0.000000152 0.000000031 0.000000147 14 6 -0.000000048 0.000000359 -0.000000141 15 6 -0.000000111 0.000000365 -0.000000303 16 6 -0.000000079 0.000000122 -0.000000079 17 6 -0.000000050 -0.000000146 -0.000000264 18 6 -0.000000185 -0.000000275 -0.000000269 19 6 -0.000000850 -0.000000851 -0.000000937 20 6 -0.000000238 -0.000000439 -0.000000441 21 6 -0.000000239 -0.000000755 -0.000000246 22 6 -0.000000232 -0.000000962 -0.000000406 23 6 -0.000000206 -0.000000990 -0.000000367 24 6 -0.000000317 -0.000000705 -0.000000276 25 6 -0.000000193 -0.000000459 -0.000000359 26 6 0.000000172 0.000000462 0.000000104 27 6 0.000000063 0.000000500 0.000000179 28 6 0.000000279 0.000000671 0.000000107 29 6 0.000000234 0.000000801 0.000000365 30 6 0.000000257 0.000000841 0.000000355 31 6 0.000000277 0.000000591 0.000000203 32 1 0.000000262 -0.000000436 0.000000583 33 1 0.000000369 0.000000262 0.000000698 34 1 -0.000000027 -0.000000044 -0.000000071 35 1 0.000000075 0.000000367 0.000000054 36 1 -0.000000228 -0.000000278 -0.000000299 37 1 -0.000000262 -0.000000704 -0.000000292 38 1 -0.000000379 -0.000001054 -0.000000476 39 1 -0.000000372 -0.000000675 -0.000000501 40 1 -0.000000228 -0.000000338 -0.000000347 41 1 0.000000074 0.000000323 0.000000073 42 1 0.000000329 0.000000985 0.000000350 43 1 0.000000345 0.000000945 0.000000433 44 1 0.000000209 0.000000123 0.000000449 45 1 0.000000115 -0.000000064 0.000000220 46 1 -0.000000113 0.000000350 -0.000000316 47 1 -0.000000106 0.000000513 -0.000000367 48 1 -0.000000037 0.000000616 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001395 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000076 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 101 192 DE= 7.87D-11 DEPred=-7.44D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.25213274D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54769 0.45231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89947 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 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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 0.000021 0.000004 NO Predicted change in Energy=-3.801154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927265 6.670277 2 9 0 -1.999790 10.813980 2.821636 3 9 0 2.357995 9.390880 -0.063527 4 8 0 1.085910 8.421967 4.459205 5 7 0 1.126908 11.192014 5.092798 6 7 0 2.131370 10.913715 5.954381 7 7 0 2.718914 12.602290 4.577017 8 7 0 -0.490007 7.382035 6.489531 9 7 0 3.765253 4.253751 11.995082 10 6 0 3.058246 11.782575 5.605729 11 6 0 1.499071 12.197927 4.282328 12 6 0 -0.103105 10.428077 5.111491 13 6 0 -0.055687 9.191855 4.174607 14 6 0 -1.349056 8.335754 4.370747 15 6 0 -1.361812 7.112865 3.442861 16 6 0 -1.474883 7.878244 5.800911 17 6 0 -2.192344 7.232037 8.032920 18 6 0 -0.872889 7.015631 7.765423 19 6 0 2.983656 4.723222 11.282503 20 6 0 0.122264 6.433586 8.683376 21 6 0 -0.113945 6.374961 10.060930 22 6 0 0.817863 5.813081 10.915497 23 6 0 2.013641 5.304231 10.400048 24 6 0 2.264808 5.365293 9.026978 25 6 0 1.323973 5.926345 8.180223 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173755 9.302390 1.959474 28 6 0 1.274975 9.743794 0.651903 29 6 0 0.308095 10.531841 0.054438 30 6 0 -0.803976 10.887742 0.806868 31 6 0 -0.902309 10.445326 2.112526 32 1 0 4.010736 11.832263 6.114341 33 1 0 0.857172 12.599560 3.511659 34 1 0 0.928653 7.988724 5.319978 35 1 0 -2.207876 8.968106 4.136639 36 1 0 -2.742467 7.007118 8.933760 37 1 0 -1.027045 6.786696 10.475326 38 1 0 0.628494 5.773574 11.981769 39 1 0 3.192732 4.971359 8.629067 40 1 0 1.513649 5.968892 7.114989 41 1 0 1.952166 8.688744 2.391546 42 1 0 0.426751 10.856158 -0.972141 43 1 0 -1.595486 11.502500 0.395456 44 1 0 -0.928340 11.083147 4.832836 45 1 0 -0.246578 10.104550 6.141773 46 1 0 -0.475963 6.499786 3.616250 47 1 0 -2.249455 6.504242 3.627344 48 1 0 -1.371531 7.421340 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475584 3.882954 5.598870 2.841881 0.000000 6 N 5.959701 5.185607 6.211731 3.088260 1.352301 7 N 7.659714 5.342807 5.654915 4.489508 2.188467 8 N 2.551626 5.245107 7.422206 2.772579 4.368206 9 N 9.343158 12.665877 13.182584 9.018999 10.136167 10 C 7.239507 5.854322 6.192820 4.061811 2.083728 11 C 6.630864 4.036206 5.244399 3.802613 1.344331 12 C 4.115604 2.998295 5.823539 2.421511 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848373 15 C 3.699393 3.806729 5.596524 2.956018 5.055243 16 C 1.735502 4.215465 7.167332 2.941678 4.272215 17 C 1.718857 6.326522 9.535127 4.993428 5.945013 18 C 2.540487 6.335487 8.796185 4.092157 5.346428 19 C 8.188875 11.555014 12.284579 7.989966 9.143590 20 C 3.985441 7.619118 9.500126 4.767168 6.045180 21 C 4.700885 8.698774 10.849465 6.083519 7.030366 22 C 6.073394 9.922638 11.649533 6.968633 7.932986 23 C 6.759392 10.193002 11.238580 6.773077 7.976164 24 C 6.291681 9.294151 9.942400 5.621174 7.122027 25 C 4.977406 7.978147 9.001756 4.486733 6.107234 26 C 5.270903 2.370839 3.620097 2.358620 3.018035 27 C 6.426838 3.619339 2.345802 2.651700 3.659316 28 C 7.588977 4.071502 1.345110 4.034665 4.673415 29 C 7.831943 3.614321 2.348999 4.945557 5.146975 30 C 6.918257 2.344078 3.605030 4.794922 4.710636 31 C 5.604863 1.357647 4.059144 3.681562 3.682022 32 H 8.023372 6.928581 6.845287 4.787923 3.125689 33 H 6.819199 3.438991 5.032897 4.289807 2.133996 34 H 4.132128 4.774889 5.743795 0.976401 3.217450 35 H 2.844802 2.275913 6.218304 3.354302 4.120776 36 H 2.454511 7.238910 10.613586 6.056394 6.873020 37 H 4.424732 8.703115 11.371354 6.582735 7.281343 38 H 6.770798 10.780613 12.695088 7.988253 8.778715 39 H 7.115419 9.737800 9.787244 5.808024 7.447777 40 H 4.918453 7.365596 7.997126 3.640567 5.614252 41 H 6.570812 4.507722 2.585551 2.257605 3.774145 42 H 8.863669 4.503623 2.588884 5.988263 6.114450 43 H 7.352679 2.554187 4.505509 5.761390 5.438092 44 H 4.186796 2.294643 6.134993 3.358376 2.074483 45 H 3.531343 3.821041 6.767486 2.727205 2.041909 46 H 4.197101 4.643892 5.470878 2.616257 5.173625 47 H 3.436933 4.391507 6.571438 3.936282 5.960083 48 H 4.593330 3.476453 4.882477 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430662 6.419185 0.000000 9 N 9.138642 11.216979 7.629186 0.000000 10 C 1.317411 1.358429 5.721534 9.899842 0.000000 11 C 2.201082 1.318472 5.658710 11.301862 2.086848 12 C 2.437044 3.602312 3.365570 10.023488 3.474633 13 C 3.303879 4.414907 2.970346 10.007211 4.296104 14 C 4.611631 5.898665 2.477256 10.047357 5.729752 15 C 5.740776 6.933428 3.180361 10.373129 6.783885 16 C 4.716217 6.434474 1.300156 8.886154 5.985913 17 C 6.047279 8.056261 2.302716 7.749960 7.359846 18 C 5.244093 7.367343 1.381575 6.857868 6.545369 19 C 8.212033 10.349558 6.489083 1.157180 9.059017 20 C 5.617427 7.852241 2.467263 5.384278 6.834002 21 C 6.519622 8.768011 3.729679 4.825833 7.691156 22 C 7.235638 9.480701 4.874558 3.504871 8.297458 23 C 7.158500 9.363053 5.087009 2.591484 8.126846 24 C 6.343788 8.507789 4.253808 3.506637 7.315462 25 C 5.520881 7.713442 2.875412 4.828102 6.628058 26 C 4.036667 4.379925 4.430531 11.347593 4.669426 27 C 4.412785 4.486467 5.193966 11.529008 4.795602 28 C 5.497126 5.065814 6.539952 12.845612 5.645978 29 C 6.187041 5.527433 7.208930 13.926425 6.320166 30 C 5.925691 5.437320 6.684401 13.786363 6.224673 31 C 4.917565 4.882567 5.358350 12.561315 5.447632 32 H 2.097936 2.150607 6.340503 9.595688 1.080922 33 H 3.229944 2.145013 6.156718 12.250629 3.146001 34 H 3.225611 5.004199 1.936110 8.158023 4.360059 35 H 5.091035 6.137954 3.317047 10.938854 6.149105 36 H 6.920440 8.950633 3.344905 7.700853 8.217605 37 H 6.888165 9.090841 4.065636 5.629528 8.084638 38 H 8.062823 10.287448 5.831198 3.485584 9.092067 39 H 6.602426 8.653018 4.894030 3.488954 7.453275 40 H 5.116627 7.203883 2.530376 5.641519 6.201818 41 H 4.204331 4.547529 4.946229 10.732397 4.596322 42 H 7.133424 6.252690 8.281698 14.929375 7.145025 43 H 6.718464 6.108112 7.438956 14.691262 6.991609 44 H 3.263188 3.959255 4.078604 10.953001 4.120610 45 H 2.518830 4.181066 2.755409 9.197166 3.744993 46 H 5.634520 6.954917 3.005713 9.655952 6.660069 47 H 6.637031 7.922926 3.472506 10.548008 7.742512 48 H 6.093261 6.951982 4.187386 11.338395 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386051 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894677 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976361 2.526768 1.506824 2.481731 17 C 7.235575 4.807737 4.826258 3.916739 4.666115 18 C 6.679397 4.390980 4.277584 3.673321 4.351211 19 C 10.347834 8.952924 8.929080 8.921612 9.276501 20 C 7.381900 5.363312 5.288545 4.937793 5.488797 21 C 8.360681 6.397250 6.525877 6.143972 6.774991 22 C 9.231968 7.472139 7.590705 7.341197 7.891813 23 C 9.231160 7.661804 7.625736 7.539916 7.941491 24 C 8.353618 6.824209 6.600967 6.600313 6.883947 25 C 7.386270 5.631985 5.349016 5.240462 5.573496 26 C 3.311763 2.515200 1.525466 2.537185 2.999011 27 C 3.726341 3.582284 2.535855 3.621214 3.663817 28 C 4.387821 4.717550 3.805883 4.764232 4.654447 29 C 4.697799 5.074804 4.347838 5.118541 5.095037 30 C 4.370290 4.385464 3.844169 4.417124 4.637816 31 C 3.680527 3.103678 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222080 6.632727 7.633728 33 H 1.080404 2.863028 3.589604 4.877038 5.918821 34 H 4.372583 2.656772 1.930887 2.491872 3.088192 35 H 4.918783 2.740787 2.164121 1.091901 2.153851 36 H 8.159103 5.768789 5.885694 4.952571 5.662805 37 H 8.603250 6.548591 6.813764 6.306279 7.047979 38 H 10.065367 8.330688 8.550119 8.270619 8.869496 39 H 8.601507 7.280910 6.943128 7.076742 7.226800 40 H 6.842884 5.149003 4.636394 4.618223 4.802236 41 H 4.011822 3.827208 2.732014 3.865217 3.817212 42 H 5.528079 6.121648 5.430623 6.168660 6.058337 43 H 5.016739 5.061874 4.689567 5.088412 5.348848 44 H 2.727291 1.089852 2.184439 2.817569 4.228838 45 H 3.299554 1.089373 2.176968 2.735073 4.180675 46 H 6.067391 4.219745 2.781301 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764735 10.297671 6.772065 27 C 4.878536 7.245946 6.567119 10.543405 7.385562 28 C 6.128154 8.532915 7.915703 11.880041 8.763035 29 C 6.575905 8.988719 8.556736 12.921614 9.554517 30 C 5.869212 8.216299 7.963635 12.731315 9.095977 31 C 4.530114 6.858606 6.612028 11.486152 7.766587 32 H 6.769382 7.957464 7.055198 8.848913 7.132032 33 H 5.741948 7.651905 7.229652 11.266971 8.081211 34 H 2.453669 4.203957 3.189462 7.101989 3.792251 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821016 2.742553 2.723922 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901565 7.150109 6.297523 9.789712 6.929748 42 H 7.639267 10.054105 9.632431 13.940120 10.624540 43 H 6.509125 8.770630 8.658553 13.618184 9.865808 44 H 3.392239 5.164232 5.014761 9.866639 6.127711 45 H 2.565416 3.951427 3.545409 8.112966 4.480152 46 H 2.769609 4.794699 4.199915 8.596312 5.102747 47 H 2.685561 4.465652 4.390917 9.442402 5.585115 48 H 3.436812 5.699340 5.407594 10.257404 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036391 9.076668 9.033578 7.932797 6.724839 27 C 8.709856 9.618331 9.377311 8.163377 7.079404 28 C 10.089991 11.000037 10.736930 9.502258 8.441025 29 C 10.843783 11.852812 11.716161 10.537001 9.395263 30 C 10.318866 11.426589 11.451797 10.367501 9.138380 31 C 8.964737 10.094998 10.179226 9.145874 7.886347 32 H 7.897513 8.335232 8.060451 7.304343 6.809291 33 H 9.087444 10.043637 10.099957 9.205150 8.157523 34 H 5.115454 6.004626 5.847291 4.733872 3.548336 35 H 6.797512 8.066114 8.394967 7.543247 6.170643 36 H 2.929037 4.246052 5.260265 5.270397 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272959 9.067184 8.694527 7.427787 6.444707 42 H 11.920659 12.919037 12.754167 11.554670 10.434262 43 H 11.041195 12.201025 12.310003 11.272548 10.010961 44 H 7.082599 8.235386 8.546635 7.776945 6.547558 45 H 5.411766 6.506780 6.803275 6.090322 4.907067 46 H 6.456047 7.444767 7.324438 6.170484 4.939479 47 H 6.779981 7.937463 8.092189 7.129644 5.816533 48 H 7.837405 8.941969 8.944469 7.836954 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640700 5.631309 6.456339 7.219631 7.227921 33 H 3.152477 3.657982 4.063024 4.065627 3.606332 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308859 8.321402 9.603040 10.028557 9.212131 37 H 8.334614 9.148331 10.513960 11.153636 10.504638 38 H 10.052100 10.639373 12.022747 12.845427 12.372757 39 H 8.157787 8.204728 9.491526 10.619056 10.590753 40 H 5.910558 6.148745 7.488546 8.492658 8.328197 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980718 4.912094 4.966467 4.032626 45 H 3.460641 4.489145 5.708234 6.127469 5.420820 46 H 3.319627 3.649803 4.730404 5.436793 5.220572 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672754 3.194923 3.929410 4.240293 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486612 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990294 4.953274 0.000000 35 H 2.825547 7.126418 4.792971 3.492463 0.000000 36 H 7.857269 8.765666 8.580907 5.244053 5.209955 37 H 9.128940 8.357941 9.264573 5.643336 6.806751 38 H 11.025905 9.087024 10.880677 7.026838 8.932866 39 H 9.444521 7.352890 9.477982 5.018029 8.082231 40 H 7.134420 6.451036 7.575005 2.764780 5.631661 41 H 3.363251 5.289483 4.212854 3.180144 4.519883 42 H 3.383837 8.000997 4.830028 6.932881 6.050258 43 H 2.132238 8.015242 4.114582 6.555060 4.560112 44 H 2.794205 5.157315 2.689436 3.641591 2.568132 45 H 4.096454 4.594613 3.789569 2.556019 3.026343 46 H 4.243848 7.403124 6.244632 2.663189 3.059891 47 H 4.431886 8.588536 6.842325 3.894749 2.516294 48 H 3.073290 7.889854 5.746771 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316827 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950474 2.471199 0.000000 41 H 8.226056 8.822753 10.110525 7.366453 5.468163 42 H 11.089901 12.235952 13.916794 11.595891 9.511487 43 H 9.717338 11.142966 13.115233 11.548817 9.243357 44 H 6.059921 7.092737 9.040052 8.291475 6.109594 45 H 4.859911 5.513344 7.323160 6.660716 4.598827 46 H 5.802615 6.887157 8.469305 6.397167 4.059751 47 H 5.352943 6.961963 8.866391 7.548799 5.158607 48 H 6.692613 8.111359 9.929697 8.104558 5.718486 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471060 5.965363 4.506804 0.000000 45 H 4.572000 7.185127 6.065803 1.770810 0.000000 46 H 3.491024 6.391103 6.054254 4.763605 4.407404 47 H 4.894166 6.874337 5.987934 4.915784 4.826602 48 H 3.557147 5.135887 4.550702 4.420698 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4799363572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 593. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000288 0.000000131 -0.000000158 2 9 0.000000224 0.000000605 0.000000314 3 9 0.000000185 0.000000687 0.000000170 4 8 -0.000000010 0.000000082 0.000000010 5 7 0.000000323 -0.000000096 0.000000596 6 7 -0.000000002 -0.000000095 0.000000207 7 7 0.000000609 0.000000089 0.000000651 8 7 -0.000000216 -0.000000150 0.000000033 9 7 -0.000000463 -0.000001303 -0.000000588 10 6 0.000000269 -0.000000346 0.000000653 11 6 0.000000032 -0.000000135 0.000000599 12 6 0.000000266 0.000000247 0.000000307 13 6 0.000000122 0.000000235 0.000000127 14 6 -0.000000013 0.000000337 -0.000000173 15 6 -0.000000091 0.000000416 -0.000000283 16 6 0.000000162 -0.000000001 0.000000011 17 6 -0.000000004 -0.000000228 -0.000000216 18 6 -0.000000027 -0.000000198 -0.000000520 19 6 -0.000000354 -0.000001152 -0.000000478 20 6 -0.000000267 -0.000000466 -0.000000383 21 6 -0.000000262 -0.000000666 -0.000000433 22 6 -0.000000417 -0.000000828 -0.000000324 23 6 -0.000000362 -0.000000903 -0.000000463 24 6 -0.000000339 -0.000000704 -0.000000617 25 6 -0.000000341 -0.000000458 -0.000000362 26 6 0.000000159 0.000000427 0.000000145 27 6 0.000000089 0.000000488 0.000000165 28 6 0.000000196 0.000000673 0.000000195 29 6 0.000000261 0.000000830 0.000000320 30 6 0.000000270 0.000000819 0.000000339 31 6 0.000000256 0.000000583 0.000000275 32 1 0.000000273 -0.000000381 0.000000584 33 1 0.000000376 0.000000290 0.000000600 34 1 -0.000000062 -0.000000000 -0.000000098 35 1 0.000000051 0.000000424 0.000000022 36 1 -0.000000231 -0.000000282 -0.000000284 37 1 -0.000000218 -0.000000655 -0.000000277 38 1 -0.000000333 -0.000001016 -0.000000404 39 1 -0.000000343 -0.000000755 -0.000000489 40 1 -0.000000246 -0.000000388 -0.000000311 41 1 0.000000072 0.000000347 0.000000058 42 1 0.000000318 0.000000990 0.000000357 43 1 0.000000333 0.000000942 0.000000425 44 1 0.000000232 0.000000162 0.000000399 45 1 0.000000102 -0.000000067 0.000000181 46 1 -0.000000124 0.000000357 -0.000000320 47 1 -0.000000130 0.000000498 -0.000000358 48 1 -0.000000035 0.000000616 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 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 0.000000289 RMS 0.000000046 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= -6.00D-11 DEPred=-3.80D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.54810238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 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0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.001317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927264 6.670277 2 9 0 -1.999797 10.813973 2.821630 3 9 0 2.358000 9.390889 -0.063523 4 8 0 1.085909 8.421974 4.459207 5 7 0 1.126902 11.192016 5.092803 6 7 0 2.131351 10.913723 5.954401 7 7 0 2.718919 12.602280 4.577027 8 7 0 -0.490005 7.382034 6.489529 9 7 0 3.765256 4.253747 11.995076 10 6 0 3.058235 11.782575 5.605753 11 6 0 1.499077 12.197919 4.282327 12 6 0 -0.103113 10.428081 5.111489 13 6 0 -0.055690 9.191858 4.174607 14 6 0 -1.349056 8.335753 4.370745 15 6 0 -1.361807 7.112863 3.442860 16 6 0 -1.474883 7.878243 5.800909 17 6 0 -2.192341 7.232038 8.032920 18 6 0 -0.872887 7.015632 7.765421 19 6 0 2.983659 4.723219 11.282498 20 6 0 0.122266 6.433587 8.683374 21 6 0 -0.113931 6.374985 10.060930 22 6 0 0.817877 5.813103 10.915497 23 6 0 2.013643 5.304230 10.400044 24 6 0 2.264799 5.365269 9.026970 25 6 0 1.323964 5.926322 8.180216 26 6 0 0.064271 9.651576 2.725016 27 6 0 1.173756 9.302395 1.959476 28 6 0 1.274978 9.743799 0.651905 29 6 0 0.308096 10.531842 0.054437 30 6 0 -0.803978 10.887738 0.806864 31 6 0 -0.902313 10.445323 2.112523 32 1 0 4.010718 11.832266 6.114376 33 1 0 0.857190 12.599545 3.511646 34 1 0 0.928652 7.988730 5.319979 35 1 0 -2.207878 8.968103 4.136637 36 1 0 -2.742463 7.007119 8.933760 37 1 0 -1.027021 6.786738 10.475328 38 1 0 0.628517 5.773614 11.981772 39 1 0 3.192713 4.971316 8.629057 40 1 0 1.513631 5.968853 7.114981 41 1 0 1.952169 8.688753 2.391550 42 1 0 0.426753 10.856159 -0.972141 43 1 0 -1.595490 11.502493 0.395451 44 1 0 -0.928346 11.083152 4.832827 45 1 0 -0.246594 10.104555 6.141770 46 1 0 -0.475956 6.499788 3.616249 47 1 0 -2.249449 6.504237 3.627342 48 1 0 -1.371528 7.421339 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475578 3.882961 5.598872 2.841876 0.000000 6 N 5.959685 5.185614 6.211747 3.088263 1.352301 7 N 7.659708 5.342821 5.654909 4.489494 2.188467 8 N 2.551626 5.245108 7.422205 2.772578 4.368202 9 N 9.343157 12.665880 13.182580 9.018998 10.136166 10 C 7.239494 5.854333 6.192832 4.061806 2.083728 11 C 6.630862 4.036219 5.244386 3.802598 1.344331 12 C 4.115601 2.998296 5.823538 2.421511 1.448061 13 C 4.044327 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994127 5.875228 2.438097 3.848372 15 C 3.699396 3.806727 5.596525 2.956019 5.055242 16 C 1.735502 4.215466 7.167333 2.941677 4.272211 17 C 1.718857 6.326522 9.535126 4.993425 5.945005 18 C 2.540487 6.335487 8.796184 4.092155 5.346422 19 C 8.188874 11.555017 12.284575 7.989965 9.143588 20 C 3.985440 7.619119 9.500124 4.767166 6.045175 21 C 4.700885 8.698769 10.849455 6.083509 7.030344 22 C 6.073394 9.922634 11.649524 6.968624 7.932967 23 C 6.759392 10.193004 11.238576 6.773076 7.976160 24 C 6.291680 9.294159 9.942403 5.621181 7.122040 25 C 4.977404 7.978155 9.001760 4.486742 6.107248 26 C 5.270903 2.370839 3.620097 2.358620 3.018038 27 C 6.426838 3.619339 2.345802 2.651701 3.659317 28 C 7.588977 4.071502 1.345110 4.034665 4.673418 29 C 7.831944 3.614321 2.348999 4.945557 5.146980 30 C 6.918258 2.344078 3.605030 4.794922 4.710643 31 C 5.604863 1.357647 4.059144 3.681562 3.682029 32 H 8.023354 6.928592 6.845307 4.787921 3.125689 33 H 6.819204 3.439006 5.032866 4.289789 2.133997 34 H 4.132125 4.774889 5.743795 0.976401 3.217445 35 H 2.844802 2.275913 6.218306 3.354302 4.120776 36 H 2.454512 7.238911 10.613585 6.056391 6.873012 37 H 4.424733 8.703104 11.371339 6.582718 7.281307 38 H 6.770799 10.780605 12.695074 7.988241 8.778687 39 H 7.115417 9.737813 9.787253 5.808038 7.447803 40 H 4.918450 7.365611 7.997137 3.640588 5.614285 41 H 6.570812 4.507722 2.585551 2.257606 3.774144 42 H 8.863670 4.503623 2.588884 5.988263 6.114455 43 H 7.352680 2.554187 4.505509 5.761390 5.438100 44 H 4.186800 2.294642 6.134987 3.358375 2.074483 45 H 3.531334 3.821037 6.767487 2.727208 2.041908 46 H 4.197105 4.643889 5.470877 2.616258 5.173623 47 H 3.436937 4.391505 6.571440 3.936283 5.960082 48 H 4.593333 3.476449 4.882480 3.361009 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430654 6.419176 0.000000 9 N 9.138636 11.216964 7.629186 0.000000 10 C 1.317411 1.358429 5.721523 9.899827 0.000000 11 C 2.201082 1.318472 5.658704 11.301855 2.086848 12 C 2.437044 3.602312 3.365573 10.023495 3.474632 13 C 3.303882 4.414903 2.970347 10.007213 4.296105 14 C 4.611630 5.898663 2.477255 10.047357 5.729750 15 C 5.740778 6.933423 3.180359 10.373125 6.783884 16 C 4.716209 6.434469 1.300156 8.886154 5.985904 17 C 6.047260 8.056250 2.302716 7.749959 7.359828 18 C 5.244078 7.367331 1.381575 6.857868 6.545352 19 C 8.212026 10.349543 6.489083 1.157180 9.059001 20 C 5.617413 7.852227 2.467262 5.384278 6.833984 21 C 6.519587 8.767978 3.729676 4.825833 7.691117 22 C 7.235607 9.480669 4.874556 3.504871 8.297420 23 C 7.158492 9.363038 5.087008 2.591484 8.126829 24 C 6.343802 8.507793 4.253809 3.506637 7.315468 25 C 5.520896 7.713448 2.875414 4.828102 6.628065 26 C 4.036678 4.379926 4.430531 11.347593 4.669434 27 C 4.412799 4.486462 5.193965 11.529006 4.795611 28 C 5.497142 5.065813 6.539951 12.845610 5.645992 29 C 6.187057 5.527440 7.208929 13.926424 6.320182 30 C 5.925705 5.437332 6.684401 13.786364 6.224689 31 C 4.917576 4.882577 5.358351 12.561316 5.447645 32 H 2.097936 2.150607 6.340490 9.595667 1.080922 33 H 3.229944 2.145013 6.156715 12.250623 3.146001 34 H 3.225610 5.004186 1.936108 8.158023 4.360051 35 H 5.091033 6.137957 3.317047 10.938855 6.149105 36 H 6.920419 8.950622 3.344905 7.700851 8.217585 37 H 6.888113 9.090795 4.065631 5.629529 8.084582 38 H 8.062780 10.287405 5.831195 3.485585 9.092016 39 H 6.602459 8.653036 4.894033 3.488953 7.453301 40 H 5.116665 7.203907 2.530381 5.641519 6.201849 41 H 4.204344 4.547517 4.946227 10.732394 4.596326 42 H 7.133440 6.252698 8.281698 14.929373 7.145043 43 H 6.718477 6.108128 7.438956 14.691263 6.991626 44 H 3.263186 3.959258 4.078612 10.953012 4.120610 45 H 2.518826 4.181066 2.755414 9.197179 3.744991 46 H 5.634522 6.954907 3.005711 9.655948 6.660065 47 H 6.637030 7.922922 3.472504 10.548002 7.742509 48 H 6.093267 6.951980 4.187385 11.338392 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386046 1.551852 0.000000 14 C 4.799584 2.545371 1.563388 0.000000 15 C 5.894672 3.919095 2.561956 1.535120 0.000000 16 C 5.459865 2.976362 2.526767 1.506824 2.481731 17 C 7.235571 4.807736 4.826257 3.916739 4.666116 18 C 6.679390 4.390982 4.277583 3.673320 4.351211 19 C 10.347826 8.952931 8.929081 8.921611 9.276497 20 C 7.381893 5.363315 5.288545 4.937792 5.488796 21 C 8.360658 6.397240 6.525869 6.143969 6.774992 22 C 9.231947 7.472132 7.590699 7.341195 7.891813 23 C 9.231153 7.661810 7.625736 7.539915 7.941488 24 C 8.353626 6.824227 6.600976 6.600315 6.883941 25 C 7.386279 5.632004 5.349026 5.240464 5.573490 26 C 3.311759 2.515200 1.525466 2.537185 2.999010 27 C 3.726329 3.582283 2.535855 3.621215 3.663818 28 C 4.387812 4.717549 3.805883 4.764233 4.654448 29 C 4.697798 5.074803 4.347838 5.118541 5.095037 30 C 4.370295 4.385463 3.844169 4.417124 4.637815 31 C 3.680532 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461068 5.222081 6.632724 7.633727 33 H 1.080404 2.863029 3.589595 4.877037 5.918814 34 H 4.372571 2.656773 1.930887 2.491872 3.088191 35 H 4.918786 2.740786 2.164121 1.091901 2.153851 36 H 8.159099 5.768787 5.885693 4.952571 5.662807 37 H 8.603215 6.548569 6.813749 6.306274 7.047982 38 H 10.065337 8.330674 8.550109 8.270615 8.869498 39 H 8.601525 7.280937 6.943142 7.076745 7.226792 40 H 6.842909 5.149035 4.636413 4.618227 4.802226 41 H 4.011804 3.827207 2.732014 3.865217 3.817214 42 H 5.528078 6.121647 5.430623 6.168661 6.058337 43 H 5.016749 5.061874 4.689567 5.088412 5.348847 44 H 2.727295 1.089852 2.184439 2.817573 4.228840 45 H 3.299555 1.089373 2.176968 2.735071 4.180674 46 H 6.067381 4.219745 2.781300 2.168487 1.091173 47 H 6.848245 4.712324 3.512176 2.172051 1.091955 48 H 5.883338 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718024 3.027731 2.501160 3.716938 1.398887 22 C 5.973321 4.402731 3.771967 2.452172 2.418935 23 C 6.320395 5.197117 4.266402 1.434305 2.792796 24 C 5.541455 4.933463 3.763014 2.452834 2.418637 25 C 4.159884 3.753797 2.486926 3.718360 1.398057 26 C 3.869732 6.254623 5.764733 10.297671 6.772064 27 C 4.878536 7.245945 6.567118 10.543403 7.385560 28 C 6.128155 8.532914 7.915702 11.880039 8.763033 29 C 6.575906 8.988719 8.556735 12.921613 9.554516 30 C 5.869213 8.216299 7.963634 12.731316 9.095977 31 C 4.530114 6.858606 6.612028 11.486153 7.766587 32 H 6.769371 7.957440 7.055177 8.848892 7.132009 33 H 5.741949 7.651907 7.229651 11.266966 8.081208 34 H 2.453667 4.203954 3.189459 7.101989 3.792249 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742557 2.723921 4.582051 2.157934 38 H 6.859797 5.067314 4.644829 2.671892 3.401659 39 H 6.183453 5.870695 4.631868 2.673201 3.401298 40 H 3.782032 4.021502 2.685942 4.591382 2.147494 41 H 4.901565 7.150108 6.297521 9.789709 6.929745 42 H 7.639268 10.054105 9.632430 13.940119 10.624539 43 H 6.509126 8.770630 8.658553 13.618185 9.865808 44 H 3.392245 5.164238 5.014768 9.866650 6.127720 45 H 2.565414 3.951422 3.545411 8.112978 4.480159 46 H 2.769609 4.794701 4.199915 8.596308 5.102746 47 H 2.685561 4.465654 4.390916 9.442396 5.585112 48 H 3.436812 5.699341 5.407594 10.257401 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036383 9.076661 9.033578 7.932804 6.724846 27 C 8.709847 9.618322 9.377309 8.163382 7.079410 28 C 10.089982 11.000029 10.736927 9.502262 8.441031 29 C 10.843775 11.852805 11.716159 10.537006 9.395269 30 C 10.318859 11.426583 11.451797 10.367507 9.138386 31 C 8.964730 10.094992 10.179226 9.145880 7.886354 32 H 7.897465 8.335186 8.060429 7.304347 6.809296 33 H 9.087428 10.043622 10.099952 9.205157 8.157532 34 H 5.115444 6.004618 5.847290 4.733879 3.548345 35 H 6.797509 8.066112 8.394967 7.543249 6.170646 36 H 2.929041 4.246054 5.260263 5.270392 4.274550 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272949 9.067175 8.694524 7.427791 6.444713 42 H 11.920651 12.919030 12.754165 11.554675 10.434267 43 H 11.041189 12.201019 12.310004 11.272554 10.010967 44 H 7.082596 8.235386 8.546645 7.776965 6.547580 45 H 5.411757 6.506776 6.803286 6.090346 4.907092 46 H 6.456048 7.444768 7.324434 6.170476 4.939471 47 H 6.779984 7.937465 8.092185 7.129632 5.816521 48 H 7.837405 8.941969 8.944467 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640711 5.631323 6.456358 7.219652 7.227940 33 H 3.152464 3.657956 4.062998 4.065611 3.606328 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987519 5.043784 4.091860 36 H 7.308859 8.321401 9.603040 10.028557 9.212131 37 H 8.334600 9.148316 10.513946 11.153623 10.504625 38 H 10.052089 10.639361 12.022735 12.845416 12.372747 39 H 8.157799 8.204739 9.491536 10.619066 10.590764 40 H 5.910574 6.148760 7.488559 8.492670 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980713 4.912088 4.966462 4.032621 45 H 3.460641 4.489147 5.708234 6.127468 5.420818 46 H 3.319625 3.649802 4.730403 5.436791 5.220570 47 H 4.009144 4.725442 5.636450 5.960560 5.409211 48 H 2.672754 3.194925 3.929412 4.240293 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486626 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990287 4.953261 0.000000 35 H 2.825547 7.126417 4.792977 3.492462 0.000000 36 H 7.857269 8.765639 8.580912 5.244050 5.209955 37 H 9.128927 8.357875 9.264548 5.643320 6.806745 38 H 11.025896 9.086962 10.880655 7.026827 8.932863 39 H 9.444533 7.352917 9.477997 5.018043 8.082235 40 H 7.134434 6.451067 7.575025 2.764802 5.631665 41 H 3.363251 5.289493 4.212824 3.180145 4.519884 42 H 3.383837 8.001020 4.830012 6.932881 6.050260 43 H 2.132238 8.015262 4.114588 6.555060 4.560113 44 H 2.794201 5.157315 2.689443 3.641594 2.568135 45 H 4.096452 4.594610 3.789573 2.556024 3.026337 46 H 4.243845 7.403122 6.244618 2.663189 3.059891 47 H 4.431885 8.588534 6.842321 3.894748 2.516295 48 H 3.073288 7.889860 5.746763 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316838 0.000000 38 H 4.709078 2.456949 0.000000 39 H 6.282010 4.950821 4.296450 0.000000 40 H 4.743447 4.291362 4.950475 2.471199 0.000000 41 H 8.226055 8.822738 10.110512 7.366463 5.468178 42 H 11.089902 12.235939 13.916782 11.595901 9.511498 43 H 9.717339 11.142954 13.115224 11.548828 9.243370 44 H 6.059927 7.092723 9.040045 8.291503 6.109626 45 H 4.859906 5.513321 7.323148 6.660749 4.598866 46 H 5.802617 6.887161 8.469307 6.397156 4.059738 47 H 5.352945 6.961971 8.866396 7.548783 5.158587 48 H 6.692615 8.111360 9.929697 8.104551 5.718479 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471056 5.965357 4.506799 0.000000 45 H 4.572002 7.185126 6.065800 1.770809 0.000000 46 H 3.491024 6.391101 6.054251 4.763607 4.407405 47 H 4.894168 6.874338 5.987934 4.915787 4.826599 48 H 3.557150 5.135887 4.550700 4.420698 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724360 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801392309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2982 935. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000072 0.000000055 -0.000000128 2 9 0.000000230 0.000000612 0.000000313 3 9 0.000000137 0.000000689 0.000000202 4 8 0.000000036 0.000000137 -0.000000028 5 7 0.000000242 0.000000191 0.000000277 6 7 0.000000404 -0.000000502 0.000000567 7 7 -0.000000058 -0.000000158 0.000000711 8 7 -0.000000064 -0.000000057 -0.000000383 9 7 -0.000000444 -0.000001314 -0.000000554 10 6 0.000000302 -0.000000135 0.000000451 11 6 0.000000574 0.000000357 0.000000478 12 6 0.000000038 0.000000058 0.000000281 13 6 0.000000058 0.000000039 0.000000113 14 6 -0.000000043 0.000000330 -0.000000038 15 6 -0.000000083 0.000000439 -0.000000249 16 6 -0.000000177 0.000000190 -0.000000293 17 6 -0.000000266 -0.000000157 -0.000000220 18 6 -0.000000281 -0.000000301 -0.000000060 19 6 -0.000000589 -0.000001013 -0.000000704 20 6 -0.000000240 -0.000000478 -0.000000285 21 6 -0.000000272 -0.000000725 -0.000000218 22 6 -0.000000283 -0.000000940 -0.000000467 23 6 -0.000000279 -0.000000942 -0.000000445 24 6 -0.000000270 -0.000000718 -0.000000268 25 6 -0.000000160 -0.000000494 -0.000000393 26 6 0.000000144 0.000000475 0.000000173 27 6 0.000000163 0.000000458 0.000000117 28 6 0.000000247 0.000000667 0.000000135 29 6 0.000000241 0.000000826 0.000000351 30 6 0.000000281 0.000000817 0.000000355 31 6 0.000000181 0.000000680 0.000000194 32 1 0.000000256 -0.000000444 0.000000584 33 1 0.000000406 0.000000215 0.000000771 34 1 -0.000000026 -0.000000043 -0.000000054 35 1 0.000000086 0.000000388 0.000000045 36 1 -0.000000177 -0.000000276 -0.000000321 37 1 -0.000000243 -0.000000708 -0.000000306 38 1 -0.000000379 -0.000001063 -0.000000441 39 1 -0.000000353 -0.000000674 -0.000000502 40 1 -0.000000214 -0.000000315 -0.000000423 41 1 0.000000079 0.000000320 0.000000071 42 1 0.000000318 0.000000982 0.000000363 43 1 0.000000358 0.000000935 0.000000435 44 1 0.000000203 0.000000207 0.000000381 45 1 0.000000110 -0.000000081 0.000000306 46 1 -0.000000120 0.000000342 -0.000000326 47 1 -0.000000114 0.000000512 -0.000000363 48 1 -0.000000034 0.000000617 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000421 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 0.000000081 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= 1.86D-11 DEPred=-7.00D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.33594116D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.513212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670278 2 9 0 -1.999778 10.813992 2.821649 3 9 0 2.357984 9.390866 -0.063536 4 8 0 1.085914 8.421954 4.459200 5 7 0 1.126921 11.192016 5.092783 6 7 0 2.131411 10.913707 5.954330 7 7 0 2.718896 12.602320 4.576988 8 7 0 -0.490006 7.382035 6.489537 9 7 0 3.765239 4.253745 11.995097 10 6 0 3.058267 11.782584 5.605671 11 6 0 1.499048 12.197952 4.282326 12 6 0 -0.103087 10.428070 5.111498 13 6 0 -0.055680 9.191851 4.174609 14 6 0 -1.349052 8.335756 4.370750 15 6 0 -1.361814 7.112866 3.442865 16 6 0 -1.474881 7.878247 5.800914 17 6 0 -2.192347 7.232038 8.032922 18 6 0 -0.872891 7.015630 7.765427 19 6 0 2.983644 4.723217 11.282516 20 6 0 0.122259 6.433584 8.683383 21 6 0 -0.113972 6.374919 10.060931 22 6 0 0.817834 5.813037 10.915500 23 6 0 2.013632 5.304227 10.400059 24 6 0 2.264821 5.365329 9.026994 25 6 0 1.323988 5.926381 8.180237 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173754 9.302382 1.959471 28 6 0 1.274971 9.743786 0.651900 29 6 0 0.308093 10.531840 0.054441 30 6 0 -0.803972 10.887747 0.806876 31 6 0 -0.902303 10.445331 2.112534 32 1 0 4.010772 11.832270 6.114255 33 1 0 0.857122 12.599595 3.511686 34 1 0 0.928659 7.988714 5.319974 35 1 0 -2.207870 8.968112 4.136643 36 1 0 -2.742472 7.007121 8.933760 37 1 0 -1.027088 6.786621 10.475322 38 1 0 0.628446 5.773498 11.981768 39 1 0 3.192760 4.971426 8.629090 40 1 0 1.513682 5.968958 7.115008 41 1 0 1.952162 8.688730 2.391539 42 1 0 0.426746 10.856157 -0.972139 43 1 0 -1.595480 11.502512 0.395469 44 1 0 -0.928331 11.083136 4.832859 45 1 0 -0.246541 10.104537 6.141780 46 1 0 -0.475969 6.499782 3.616254 47 1 0 -2.249461 6.504248 3.627348 48 1 0 -1.371532 7.421342 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475596 3.882936 5.598865 2.841892 0.000000 6 N 5.959735 5.185590 6.211689 3.088253 1.352301 7 N 7.659724 5.342772 5.654922 4.489539 2.188467 8 N 2.551626 5.245106 7.422210 2.772584 4.368217 9 N 9.343159 12.665875 13.182602 9.019007 10.136185 10 C 7.239536 5.854295 6.192787 4.061823 2.083728 11 C 6.630863 4.036174 5.244427 3.802646 1.344332 12 C 4.115607 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875225 2.438096 3.848375 15 C 3.699390 3.806736 5.596520 2.956015 5.055244 16 C 1.735502 4.215464 7.167332 2.941681 4.272223 17 C 1.718857 6.326518 9.535128 4.993433 5.945029 18 C 2.540488 6.335484 8.796190 4.092163 5.346445 19 C 8.188875 11.555012 12.284596 7.989974 9.143608 20 C 3.985441 7.619116 9.500135 4.767176 6.045198 21 C 4.700883 8.698783 10.849485 6.083541 7.030415 22 C 6.073392 9.922646 11.649556 6.968653 7.933031 23 C 6.759394 10.193000 11.238594 6.773085 7.976182 24 C 6.291684 9.294140 9.942402 5.621167 7.122016 25 C 4.977409 7.978134 9.001755 4.486723 6.107219 26 C 5.270903 2.370839 3.620097 2.358620 3.018026 27 C 6.426837 3.619339 2.345802 2.651700 3.659311 28 C 7.588974 4.071502 1.345110 4.034664 4.673407 29 C 7.831939 3.614321 2.348999 4.945557 5.146961 30 C 6.918253 2.344078 3.605030 4.794922 4.710619 31 C 5.604861 1.357647 4.059144 3.681562 3.682006 32 H 8.023410 6.928553 6.845236 4.787928 3.125689 33 H 6.819181 3.438954 5.032965 4.289850 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217462 35 H 2.844802 2.275914 6.218300 3.354302 4.120774 36 H 2.454510 7.238906 10.613587 6.056400 6.873038 37 H 4.424729 8.703134 11.371382 6.582766 7.281413 38 H 6.770795 10.780626 12.695117 7.988280 8.778776 39 H 7.115423 9.737782 9.787239 5.808005 7.447744 40 H 4.918459 7.365574 7.997112 3.640534 5.614206 41 H 6.570812 4.507722 2.585552 2.257605 3.774147 42 H 8.863664 4.503623 2.588884 5.988262 6.114436 43 H 7.352674 2.554187 4.505509 5.761391 5.438073 44 H 4.186779 2.294646 6.135009 3.358376 2.074482 45 H 3.531360 3.821051 6.767483 2.727196 2.041911 46 H 4.197097 4.643899 5.470878 2.616253 5.173630 47 H 3.436927 4.391512 6.571433 3.936280 5.960085 48 H 4.593327 3.476463 4.882470 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430686 6.419211 0.000000 9 N 9.138674 11.217035 7.629188 0.000000 10 C 1.317411 1.358429 5.721563 9.899898 0.000000 11 C 2.201082 1.318472 5.658725 11.301897 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303870 4.414915 2.970347 10.007214 4.296103 14 C 4.611635 5.898669 2.477256 10.047360 5.729757 15 C 5.740773 6.933436 3.180363 10.373134 6.783886 16 C 4.716238 6.434487 1.300156 8.886156 5.985934 17 C 6.047322 8.056284 2.302716 7.749960 7.359888 18 C 5.244131 7.367373 1.381575 6.857869 6.545411 19 C 8.212067 10.349612 6.489084 1.157180 9.059073 20 C 5.617466 7.852280 2.467263 5.384278 6.834051 21 C 6.519702 8.768084 3.729684 4.825832 7.691248 22 C 7.235712 9.480777 4.874562 3.504871 8.297549 23 C 7.158536 9.363104 5.087010 2.591484 8.126901 24 C 6.343781 8.507807 4.253806 3.506637 7.315475 25 C 5.520871 7.713452 2.875408 4.828102 6.628064 26 C 4.036641 4.379920 4.430533 11.347599 4.669404 27 C 4.412751 4.486474 5.193969 11.529021 4.795578 28 C 5.497087 5.065811 6.539955 12.845626 5.645944 29 C 6.187003 5.527413 7.208931 13.926436 6.320125 30 C 5.925659 5.437288 6.684402 13.786369 6.224633 31 C 4.917539 4.882541 5.358351 12.561319 5.447601 32 H 2.097935 2.150607 6.340539 9.595761 1.080922 33 H 3.229944 2.145012 6.156727 12.250658 3.146001 34 H 3.225616 5.004231 1.936116 8.158029 4.360080 35 H 5.091039 6.137947 3.317047 10.938856 6.149105 36 H 6.920488 8.950657 3.344906 7.700855 8.217652 37 H 6.888275 9.090935 4.065644 5.629527 8.084756 38 H 8.062919 10.287544 5.831203 3.485584 9.092181 39 H 6.602387 8.653012 4.894026 3.488954 7.453256 40 H 5.116572 7.203858 2.530369 5.641519 6.201781 41 H 4.204299 4.547554 4.946233 10.732412 4.596307 42 H 7.133383 6.252666 8.281700 14.929386 7.144980 43 H 6.718433 6.108070 7.438956 14.691266 6.991567 44 H 3.263192 3.959249 4.078585 10.952982 4.120610 45 H 2.518839 4.181066 2.755400 9.197144 3.744998 46 H 5.634515 6.954936 3.005715 9.655959 6.660075 47 H 6.637033 7.922933 3.472509 10.548014 7.742517 48 H 6.093248 6.951983 4.187388 11.338401 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976359 2.526768 1.506824 2.481731 17 C 7.235583 4.807738 4.826260 3.916738 4.666112 18 C 6.679412 4.390978 4.277586 3.673322 4.351211 19 C 10.347867 8.952917 8.929083 8.921614 9.276506 20 C 7.381923 5.363307 5.288548 4.937794 5.488799 21 C 8.360731 6.397268 6.525893 6.143977 6.774988 22 C 9.232020 7.472153 7.590719 7.341202 7.891812 23 C 9.231191 7.661798 7.625738 7.539918 7.941495 24 C 8.353623 6.824181 6.600957 6.600312 6.883957 25 C 7.386268 5.631954 5.349003 5.240460 5.573506 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726365 3.582285 2.535855 3.621212 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654446 29 C 4.697799 5.074806 4.347838 5.118539 5.095036 30 C 4.370274 4.385466 3.844169 4.417123 4.637818 31 C 3.680511 3.103679 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222075 6.632732 7.633727 33 H 1.080404 2.863027 3.589624 4.877040 5.918836 34 H 4.372612 2.656768 1.930886 2.491873 3.088190 35 H 4.918773 2.740790 2.164122 1.091901 2.153851 36 H 8.159109 5.768790 5.885696 4.952570 5.662802 37 H 8.603317 6.548629 6.813791 6.306289 7.047973 38 H 10.065434 8.330714 8.550140 8.270626 8.869493 39 H 8.601494 7.280867 6.943108 7.076739 7.226814 40 H 6.842855 5.148949 4.636365 4.618217 4.802253 41 H 4.011860 3.827209 2.732014 3.865215 3.817208 42 H 5.528077 6.121651 5.430623 6.168658 6.058336 43 H 5.016712 5.061876 4.689567 5.088412 5.348852 44 H 2.727283 1.089852 2.184439 2.817561 4.228834 45 H 3.299551 1.089373 2.176967 2.735080 4.180679 46 H 6.067411 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869732 6.254625 5.764737 10.297677 6.772068 27 C 4.878536 7.245948 6.567124 10.543416 7.385569 28 C 6.128154 8.532916 7.915707 11.880054 8.763042 29 C 6.575904 8.988718 8.556738 12.921624 9.554521 30 C 5.869211 8.216297 7.963635 12.731320 9.095979 31 C 4.530112 6.858605 6.612028 11.486155 7.766588 32 H 6.769407 7.957518 7.055251 8.848986 7.132094 33 H 5.741946 7.651895 7.229656 11.266998 8.081223 34 H 2.453673 4.203965 3.189469 7.101996 3.792259 35 H 2.120112 4.265580 4.331561 9.799717 5.703172 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789726 6.929757 42 H 7.639266 10.054103 9.632433 13.940131 10.624545 43 H 6.509123 8.770626 8.658552 13.618187 9.865808 44 H 3.392221 5.164212 5.014741 9.866620 6.127692 45 H 2.565420 3.951434 3.545404 8.112945 4.480140 46 H 2.769609 4.794696 4.199915 8.596318 5.102749 47 H 2.685561 4.465649 4.390917 9.442408 5.585117 48 H 3.436812 5.699338 5.407595 10.257409 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036407 9.076683 9.033583 7.932791 6.724829 27 C 8.709875 9.618350 9.377321 8.163375 7.079399 28 C 10.090009 11.000057 10.736941 9.502257 8.441022 29 C 10.843799 11.852829 11.716169 10.536999 9.395258 30 C 10.318879 11.426602 11.451801 10.367495 9.138371 31 C 8.964749 10.095010 10.179228 9.145865 7.886336 32 H 7.897623 8.335345 8.060523 7.304363 6.809304 33 H 9.087477 10.043674 10.099980 9.205154 8.157520 34 H 5.115475 6.004645 5.847298 4.733865 3.548325 35 H 6.797517 8.066119 8.394968 7.543244 6.170640 36 H 2.929028 4.246046 5.260267 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272981 9.067206 8.694540 7.427787 6.444704 42 H 11.920675 12.919054 12.754176 11.554669 10.434257 43 H 11.041206 12.201035 12.310006 11.272541 10.010951 44 H 7.082600 8.235384 8.546616 7.776908 6.547519 45 H 5.411781 6.506786 6.803256 6.090279 4.907021 46 H 6.456043 7.444766 7.324443 6.170496 4.939491 47 H 6.779972 7.937457 8.092195 7.129661 5.816551 48 H 7.837403 8.941969 8.944474 7.836962 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640672 5.631273 6.456291 7.219578 7.227874 33 H 3.152504 3.658038 4.063080 4.065660 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043778 4.091856 36 H 7.308860 8.321403 9.603041 10.028554 9.212127 37 H 8.334640 9.148359 10.513987 11.153661 10.504660 38 H 10.052121 10.639399 12.022774 12.845450 12.372776 39 H 8.157771 8.204717 9.491517 10.619045 10.590740 40 H 5.910535 6.148726 7.488530 8.492641 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980729 4.912109 4.966483 4.032640 45 H 3.460641 4.489142 5.708233 6.127471 5.420826 46 H 3.319631 3.649805 4.730406 5.436797 5.220578 47 H 4.009144 4.725438 5.636445 5.960557 5.409211 48 H 2.672754 3.194918 3.929406 4.240292 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486576 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990313 4.953307 0.000000 35 H 2.825544 7.126420 4.792955 3.492464 0.000000 36 H 7.857266 8.765728 8.580894 5.244061 5.209953 37 H 9.128962 8.358081 9.264618 5.643366 6.806761 38 H 11.025923 9.087164 10.880725 7.026863 8.932873 39 H 9.444505 7.352872 9.477974 5.018010 8.082226 40 H 7.134399 6.450999 7.574982 2.764744 5.631653 41 H 3.363251 5.289455 4.212921 3.180144 4.519879 42 H 3.383837 8.000938 4.830060 6.932880 6.050254 43 H 2.132238 8.015193 4.114567 6.555060 4.560109 44 H 2.794216 5.157317 2.689422 3.641585 2.568125 45 H 4.096460 4.594620 3.789562 2.556006 3.026359 46 H 4.243853 7.403126 6.244661 2.663186 3.059891 47 H 4.431888 8.588541 6.842331 3.894749 2.516294 48 H 3.073295 7.889841 5.746788 3.763160 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743468 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822783 10.110554 7.366443 5.468143 42 H 11.089898 12.235976 13.916817 11.595882 9.511471 43 H 9.717332 11.142986 13.115250 11.548803 9.243339 44 H 6.059900 7.092756 9.040061 8.291427 6.109537 45 H 4.859919 5.513385 7.323180 6.660656 4.598757 46 H 5.802612 6.887149 8.469300 6.397184 4.059774 47 H 5.352938 6.961945 8.866379 7.548823 5.158639 48 H 6.692611 8.111355 9.929695 8.104569 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965380 4.506817 0.000000 45 H 4.571992 7.185129 6.065811 1.770810 0.000000 46 H 3.491023 6.391106 6.054260 4.763601 4.407400 47 H 4.894162 6.874334 5.987936 4.915776 4.826607 48 H 3.557139 5.135885 4.550708 4.420699 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792938342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000039 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000091 0.000000071 -0.000000159 2 9 0.000000265 0.000000581 0.000000323 3 9 0.000000211 0.000000687 0.000000145 4 8 0.000000057 0.000000000 0.000000001 5 7 0.000000020 -0.000000172 0.000000448 6 7 0.000000227 -0.000000094 0.000000455 7 7 0.000000600 -0.000000154 0.000000704 8 7 -0.000000092 -0.000000075 -0.000000155 9 7 -0.000000515 -0.000001267 -0.000000644 10 6 0.000000211 -0.000000170 0.000000467 11 6 0.000000339 0.000000103 0.000000748 12 6 0.000000139 -0.000000068 0.000000244 13 6 0.000000053 0.000000432 0.000000090 14 6 0.000000069 0.000000269 -0.000000013 15 6 -0.000000084 0.000000483 -0.000000234 16 6 -0.000000033 0.000000015 -0.000000052 17 6 -0.000000147 -0.000000215 -0.000000313 18 6 -0.000000158 -0.000000238 -0.000000276 19 6 -0.000000296 -0.000001190 -0.000000421 20 6 -0.000000205 -0.000000489 -0.000000343 21 6 -0.000000257 -0.000000660 -0.000000390 22 6 -0.000000308 -0.000000878 -0.000000416 23 6 -0.000000446 -0.000000854 -0.000000494 24 6 -0.000000366 -0.000000694 -0.000000524 25 6 -0.000000289 -0.000000518 -0.000000374 26 6 0.000000124 0.000000431 0.000000199 27 6 0.000000165 0.000000460 0.000000113 28 6 0.000000094 0.000000681 0.000000271 29 6 0.000000302 0.000000856 0.000000282 30 6 0.000000318 0.000000793 0.000000317 31 6 0.000000194 0.000000607 0.000000330 32 1 0.000000222 -0.000000388 0.000000568 33 1 0.000000301 0.000000301 0.000000544 34 1 -0.000000062 0.000000005 -0.000000062 35 1 0.000000054 0.000000462 -0.000000001 36 1 -0.000000185 -0.000000291 -0.000000272 37 1 -0.000000247 -0.000000637 -0.000000288 38 1 -0.000000337 -0.000001021 -0.000000415 39 1 -0.000000350 -0.000000743 -0.000000495 40 1 -0.000000250 -0.000000362 -0.000000365 41 1 0.000000062 0.000000362 0.000000045 42 1 0.000000299 0.000000991 0.000000373 43 1 0.000000326 0.000000946 0.000000416 44 1 0.000000247 0.000000243 0.000000330 45 1 0.000000138 -0.000000046 0.000000199 46 1 -0.000000143 0.000000362 -0.000000334 47 1 -0.000000146 0.000000476 -0.000000359 48 1 -0.000000031 0.000000609 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000038 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -4.82D-11 DEPred=-5.51D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.39625478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Quartic linear search produced a step of -0.18960. Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 0.00000 1.25201 D6 -0.85721 0.00000 0.00000 -0.00000 0.00000 -0.85721 D7 -2.95497 -0.00000 0.00000 -0.00000 0.00000 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 -0.00000 -0.00000 0.00000 0.00000 -3.13595 D12 -3.11394 0.00000 0.00000 0.00000 0.00000 -3.11393 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56988 -0.00000 -0.00001 0.00000 -0.00001 -1.56988 D15 2.57075 -0.00000 -0.00001 0.00000 -0.00001 2.57075 D16 0.53018 -0.00000 -0.00001 0.00000 -0.00001 0.53018 D17 1.53868 -0.00000 -0.00001 0.00000 -0.00001 1.53868 D18 -0.60388 -0.00000 -0.00001 0.00000 -0.00001 -0.60388 D19 -2.64444 -0.00000 -0.00001 0.00000 -0.00001 -2.64445 D20 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D21 3.13437 0.00000 -0.00000 0.00000 -0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D25 3.13531 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 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-0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 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 0.000008 0.000004 NO Predicted change in Energy=-6.579233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927265 6.670278 2 9 0 -1.999781 10.813988 2.821646 3 9 0 2.357988 9.390871 -0.063533 4 8 0 1.085913 8.421957 4.459202 5 7 0 1.126917 11.192016 5.092787 6 7 0 2.131400 10.913710 5.954343 7 7 0 2.718901 12.602311 4.576994 8 7 0 -0.490006 7.382035 6.489535 9 7 0 3.765243 4.253747 11.995093 10 6 0 3.058262 11.782581 5.605684 11 6 0 1.499053 12.197946 4.282326 12 6 0 -0.103092 10.428072 5.111496 13 6 0 -0.055681 9.191852 4.174609 14 6 0 -1.349053 8.335756 4.370749 15 6 0 -1.361814 7.112866 3.442864 16 6 0 -1.474881 7.878245 5.800913 17 6 0 -2.192346 7.232036 8.032921 18 6 0 -0.872891 7.015630 7.765426 19 6 0 2.983648 4.723218 11.282513 20 6 0 0.122260 6.433584 8.683381 21 6 0 -0.113965 6.374931 10.060930 22 6 0 0.817842 5.813050 10.915499 23 6 0 2.013634 5.304228 10.400056 24 6 0 2.264817 5.365319 9.026990 25 6 0 1.323983 5.926370 8.180233 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173755 9.302384 1.959472 28 6 0 1.274972 9.743789 0.651902 29 6 0 0.308094 10.531841 0.054441 30 6 0 -0.803973 10.887746 0.806874 31 6 0 -0.902304 10.445330 2.112532 32 1 0 4.010763 11.832268 6.114275 33 1 0 0.857134 12.599587 3.511679 34 1 0 0.928657 7.988717 5.319976 35 1 0 -2.207871 8.968111 4.136643 36 1 0 -2.742471 7.007118 8.933759 37 1 0 -1.027076 6.786643 10.475323 38 1 0 0.628460 5.773521 11.981769 39 1 0 3.192752 4.971406 8.629084 40 1 0 1.513672 5.968938 7.115003 41 1 0 1.952164 8.688735 2.391541 42 1 0 0.426748 10.856158 -0.972138 43 1 0 -1.595481 11.502508 0.395466 44 1 0 -0.928334 11.083138 4.832854 45 1 0 -0.246550 10.104540 6.141778 46 1 0 -0.475968 6.499783 3.616252 47 1 0 -2.249460 6.504247 3.627346 48 1 0 -1.371532 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651218 4.233781 4.797093 0.000000 5 N 5.475594 3.882940 5.598866 2.841890 0.000000 6 N 5.959728 5.185594 6.211699 3.088255 1.352301 7 N 7.659723 5.342780 5.654918 4.489531 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368215 9 N 9.343159 12.665875 13.182597 9.019004 10.136181 10 C 7.239530 5.854301 6.192793 4.061820 2.083728 11 C 6.630864 4.036182 5.244419 3.802639 1.344332 12 C 4.115607 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699390 3.806733 5.596521 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326519 9.535128 4.993432 5.945026 18 C 2.540488 6.335484 8.796189 4.092161 5.346441 19 C 8.188875 11.555012 12.284591 7.989971 9.143604 20 C 3.985441 7.619116 9.500133 4.767173 6.045194 21 C 4.700883 8.698779 10.849479 6.083534 7.030401 22 C 6.073393 9.922643 11.649549 6.968646 7.933018 23 C 6.759393 10.193000 11.238590 6.773082 7.976177 24 C 6.291683 9.294142 9.942402 5.621169 7.122020 25 C 4.977408 7.978137 9.001756 4.486726 6.107224 26 C 5.270903 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651701 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673408 29 C 7.831940 3.614321 2.348999 4.945557 5.146964 30 C 6.918254 2.344078 3.605030 4.794922 4.710623 31 C 5.604862 1.357647 4.059144 3.681562 3.682010 32 H 8.023402 6.928560 6.845246 4.787927 3.125689 33 H 6.819186 3.438963 5.032948 4.289840 2.133997 34 H 4.132132 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238907 10.613587 6.056398 6.873034 37 H 4.424730 8.703128 11.371374 6.582757 7.281393 38 H 6.770796 10.780621 12.695108 7.988272 8.778759 39 H 7.115422 9.737787 9.787241 5.808011 7.447755 40 H 4.918457 7.365580 7.997116 3.640544 5.614221 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114439 43 H 7.352675 2.554187 4.505509 5.761391 5.438077 44 H 4.186784 2.294645 6.135004 3.358376 2.074482 45 H 3.531358 3.821048 6.767483 2.727198 2.041910 46 H 4.197098 4.643896 5.470878 2.616255 5.173630 47 H 3.436928 4.391510 6.571435 3.936281 5.960085 48 H 4.593327 3.476459 4.882472 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430681 6.419204 0.000000 9 N 9.138666 11.217021 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899884 0.000000 11 C 2.201082 1.318472 5.658721 11.301888 2.086848 12 C 2.437045 3.602312 3.365566 10.023482 3.474633 13 C 3.303872 4.414913 2.970346 10.007213 4.296103 14 C 4.611634 5.898668 2.477256 10.047359 5.729755 15 C 5.740774 6.933433 3.180363 10.373134 6.783886 16 C 4.716233 6.434485 1.300155 8.886155 5.985929 17 C 6.047313 8.056279 2.302716 7.749960 7.359879 18 C 5.244122 7.367366 1.381575 6.857869 6.545401 19 C 8.212059 10.349598 6.489084 1.157180 9.059059 20 C 5.617457 7.852271 2.467263 5.384278 6.834039 21 C 6.519681 8.768065 3.729682 4.825832 7.691224 22 C 7.235692 9.480757 4.874560 3.504871 8.297525 23 C 7.158528 9.363091 5.087009 2.591484 8.126888 24 C 6.343785 8.507804 4.253807 3.506637 7.315473 25 C 5.520876 7.713451 2.875409 4.828102 6.628064 26 C 4.036647 4.379920 4.430532 11.347597 4.669409 27 C 4.412759 4.486470 5.193969 11.529017 4.795582 28 C 5.497096 5.065810 6.539954 12.845622 5.645951 29 C 6.187012 5.527416 7.208931 13.926433 6.320133 30 C 5.925666 5.437295 6.684401 13.786367 6.224642 31 C 4.917545 4.882547 5.358350 12.561317 5.447608 32 H 2.097935 2.150607 6.340530 9.595743 1.080922 33 H 3.229944 2.145013 6.156725 12.250651 3.146001 34 H 3.225615 5.004223 1.936114 8.158027 4.360075 35 H 5.091038 6.137948 3.317047 10.938855 6.149104 36 H 6.920478 8.950653 3.344906 7.700854 8.217642 37 H 6.888245 9.090909 4.065641 5.629527 8.084724 38 H 8.062893 10.287517 5.831201 3.485584 9.092150 39 H 6.602400 8.653016 4.894027 3.488954 7.453264 40 H 5.116589 7.203867 2.530371 5.641519 6.201794 41 H 4.204307 4.547545 4.946232 10.732408 4.596309 42 H 7.133393 6.252670 8.281699 14.929383 7.144990 43 H 6.718440 6.108079 7.438955 14.691265 6.991577 44 H 3.263191 3.959251 4.078589 10.952987 4.120611 45 H 2.518836 4.181066 2.755402 9.197149 3.744997 46 H 5.634517 6.954931 3.005715 9.655958 6.660073 47 H 6.637033 7.922930 3.472509 10.548013 7.742515 48 H 6.093252 6.951982 4.187388 11.338400 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807738 4.826260 3.916738 4.666113 18 C 6.679409 4.390978 4.277585 3.673321 4.351212 19 C 10.347859 8.952919 8.929082 8.921614 9.276505 20 C 7.381917 5.363308 5.288547 4.937794 5.488800 21 C 8.360717 6.397262 6.525888 6.143975 6.774989 22 C 9.232005 7.472148 7.590714 7.341201 7.891813 23 C 9.231183 7.661799 7.625737 7.539918 7.941495 24 C 8.353623 6.824189 6.600960 6.600313 6.883955 25 C 7.386270 5.631963 5.349007 5.240461 5.573504 26 C 3.311768 2.515201 1.525466 2.537184 2.999011 27 C 3.726358 3.582285 2.535855 3.621213 3.663816 28 C 4.387833 4.717551 3.805883 4.764231 4.654446 29 C 4.697798 5.074806 4.347838 5.118539 5.095036 30 C 4.370277 4.385465 3.844169 4.417123 4.637817 31 C 3.680515 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589619 4.877040 5.918832 34 H 4.372605 2.656769 1.930886 2.491873 3.088192 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768790 5.885695 4.952570 5.662802 37 H 8.603298 6.548617 6.813782 6.306286 7.047975 38 H 10.065415 8.330705 8.550133 8.270624 8.869494 39 H 8.601499 7.280879 6.943113 7.076740 7.226811 40 H 6.842865 5.148964 4.636373 4.618219 4.802249 41 H 4.011850 3.827208 2.732014 3.865216 3.817210 42 H 5.528077 6.121650 5.430623 6.168658 6.058336 43 H 5.016718 5.061875 4.689567 5.088411 5.348850 44 H 2.727285 1.089852 2.184439 2.817562 4.228834 45 H 3.299552 1.089373 2.176967 2.735079 4.180678 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567122 10.543413 7.385567 28 C 6.128154 8.532915 7.915706 11.880050 8.763040 29 C 6.575904 8.988718 8.556737 12.921621 9.554520 30 C 5.869211 8.216297 7.963634 12.731319 9.095978 31 C 4.530113 6.858605 6.612027 11.486153 7.766587 32 H 6.769401 7.957506 7.055238 8.848968 7.132079 33 H 5.741947 7.651899 7.229656 11.266991 8.081220 34 H 2.453672 4.203962 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821020 2.742546 2.723922 4.582050 2.157934 38 H 6.859802 5.067308 4.644829 2.671892 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591382 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624543 43 H 6.509124 8.770627 8.658552 13.618186 9.865808 44 H 3.392226 5.164218 5.014746 9.866625 6.127696 45 H 2.565419 3.951433 3.545406 8.112950 4.480143 46 H 2.769609 4.794696 4.199915 8.596318 5.102750 47 H 2.685561 4.465649 4.390917 9.442407 5.585117 48 H 3.436812 5.699338 5.407595 10.257409 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033581 7.932792 6.724832 27 C 8.709869 9.618344 9.377318 8.163376 7.079400 28 C 10.090004 11.000051 10.736938 9.502258 8.441023 29 C 10.843794 11.852823 11.716166 10.537000 9.395259 30 C 10.318874 11.426597 11.451799 10.367496 9.138374 31 C 8.964745 10.095006 10.179227 9.145867 7.886339 32 H 7.897595 8.335316 8.060505 7.304360 6.809303 33 H 9.087467 10.043663 10.099974 9.205154 8.157522 34 H 5.115468 6.004639 5.847295 4.733867 3.548328 35 H 6.797515 8.066117 8.394968 7.543245 6.170641 36 H 2.929031 4.246048 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694537 7.427787 6.444705 42 H 11.920670 12.919049 12.754173 11.554669 10.434258 43 H 11.041202 12.201031 12.310004 11.272542 10.010954 44 H 7.082598 8.235383 8.546620 7.776918 6.547529 45 H 5.411776 6.506783 6.803261 6.090290 4.907034 46 H 6.456045 7.444767 7.324443 6.170494 4.939489 47 H 6.779975 7.937460 8.092194 7.129657 5.816547 48 H 7.837404 8.941970 8.944474 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631280 6.456301 7.219589 7.227885 33 H 3.152498 3.658024 4.063065 4.065651 3.606334 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308860 8.321403 9.603040 10.028555 9.212128 37 H 8.334632 9.148351 10.513979 11.153653 10.504652 38 H 10.052114 10.639391 12.022766 12.845442 12.372769 39 H 8.157776 8.204720 9.491520 10.619048 10.590743 40 H 5.910542 6.148732 7.488535 8.492646 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649805 4.730406 5.436795 5.220575 47 H 4.009144 4.725439 5.636446 5.960558 5.409210 48 H 2.672754 3.194920 3.929407 4.240291 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990308 4.953299 0.000000 35 H 2.825545 7.126419 4.792959 3.492463 0.000000 36 H 7.857267 8.765714 8.580898 5.244059 5.209953 37 H 9.128955 8.358044 9.264604 5.643357 6.806757 38 H 11.025917 9.087127 10.880711 7.026855 8.932870 39 H 9.444510 7.352880 9.477979 5.018016 8.082227 40 H 7.134405 6.451012 7.574991 2.764755 5.631656 41 H 3.363251 5.289459 4.212904 3.180145 4.519881 42 H 3.383837 8.000951 4.830051 6.932881 6.050255 43 H 2.132238 8.015204 4.114570 6.555060 4.560109 44 H 2.794213 5.157317 2.689426 3.641586 2.568125 45 H 4.096459 4.594619 3.789564 2.556009 3.026354 46 H 4.243851 7.403126 6.244654 2.663188 3.059891 47 H 4.431887 8.588540 6.842329 3.894750 2.516294 48 H 3.073293 7.889844 5.746783 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822775 10.110545 7.366446 5.468150 42 H 11.089899 12.235969 13.916810 11.595885 9.511476 43 H 9.717334 11.142979 13.115244 11.548807 9.243344 44 H 6.059906 7.092749 9.040057 8.291440 6.109553 45 H 4.859918 5.513372 7.323172 6.660672 4.598777 46 H 5.802612 6.887152 8.469303 6.397181 4.059769 47 H 5.352939 6.961950 8.866383 7.548818 5.158630 48 H 6.692611 8.111356 9.929696 8.104567 5.718497 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506813 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491024 6.391105 6.054257 4.763601 4.407402 47 H 4.894165 6.874335 5.987934 4.915777 4.826606 48 H 3.557143 5.135885 4.550705 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794910030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2099 287. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000066 0.000000087 -0.000000156 2 9 0.000000241 0.000000602 0.000000305 3 9 0.000000181 0.000000683 0.000000163 4 8 0.000000015 0.000000097 -0.000000013 5 7 0.000000309 0.000000131 0.000000493 6 7 0.000000217 -0.000000342 0.000000259 7 7 0.000000255 0.000000078 0.000000721 8 7 -0.000000127 -0.000000056 -0.000000190 9 7 -0.000000432 -0.000001318 -0.000000553 10 6 0.000000239 -0.000000329 0.000000633 11 6 0.000000263 -0.000000033 0.000000520 12 6 0.000000182 0.000000098 0.000000293 13 6 0.000000073 0.000000263 0.000000070 14 6 0.000000015 0.000000312 -0.000000054 15 6 -0.000000075 0.000000459 -0.000000250 16 6 -0.000000031 0.000000064 -0.000000124 17 6 -0.000000178 -0.000000214 -0.000000244 18 6 -0.000000150 -0.000000257 -0.000000272 19 6 -0.000000582 -0.000001019 -0.000000692 20 6 -0.000000231 -0.000000489 -0.000000339 21 6 -0.000000254 -0.000000686 -0.000000306 22 6 -0.000000250 -0.000000958 -0.000000457 23 6 -0.000000296 -0.000000935 -0.000000435 24 6 -0.000000318 -0.000000687 -0.000000322 25 6 -0.000000254 -0.000000504 -0.000000385 26 6 0.000000137 0.000000444 0.000000167 27 6 0.000000118 0.000000470 0.000000151 28 6 0.000000182 0.000000661 0.000000223 29 6 0.000000274 0.000000843 0.000000300 30 6 0.000000269 0.000000820 0.000000360 31 6 0.000000230 0.000000620 0.000000281 32 1 0.000000293 -0.000000407 0.000000585 33 1 0.000000375 0.000000277 0.000000672 34 1 -0.000000034 -0.000000037 -0.000000061 35 1 0.000000060 0.000000421 0.000000020 36 1 -0.000000191 -0.000000288 -0.000000285 37 1 -0.000000261 -0.000000697 -0.000000303 38 1 -0.000000374 -0.000001068 -0.000000441 39 1 -0.000000351 -0.000000676 -0.000000495 40 1 -0.000000225 -0.000000310 -0.000000374 41 1 0.000000064 0.000000340 0.000000047 42 1 0.000000309 0.000000988 0.000000359 43 1 0.000000343 0.000000947 0.000000423 44 1 0.000000232 0.000000214 0.000000363 45 1 0.000000102 -0.000000069 0.000000231 46 1 -0.000000131 0.000000354 -0.000000328 47 1 -0.000000134 0.000000492 -0.000000358 48 1 -0.000000034 0.000000614 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000058 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= 9.55D-12 DEPred=-6.58D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.72486600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -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 0.000033 0.000004 NO Predicted change in Energy=-3.017664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927263 6.670276 2 9 0 -1.999768 10.814003 2.821660 3 9 0 2.357972 9.390852 -0.063545 4 8 0 1.085915 8.421944 4.459195 5 7 0 1.126933 11.192012 5.092776 6 7 0 2.131441 10.913692 5.954298 7 7 0 2.718893 12.602332 4.576976 8 7 0 -0.490006 7.382038 6.489540 9 7 0 3.765232 4.253753 11.995110 10 6 0 3.058287 11.782579 5.605637 11 6 0 1.499041 12.197965 4.282330 12 6 0 -0.103073 10.428064 5.111501 13 6 0 -0.055675 9.191847 4.174609 14 6 0 -1.349051 8.335759 4.370752 15 6 0 -1.361822 7.112870 3.442866 16 6 0 -1.474880 7.878248 5.800916 17 6 0 -2.192350 7.232031 8.032919 18 6 0 -0.872894 7.015628 7.765428 19 6 0 2.983639 4.723223 11.282527 20 6 0 0.122256 6.433584 8.683386 21 6 0 -0.113995 6.374883 10.060929 22 6 0 0.817810 5.813004 10.915501 23 6 0 2.013628 5.304231 10.400067 24 6 0 2.264837 5.365369 9.027008 25 6 0 1.324004 5.926418 8.180248 26 6 0 0.064279 9.651571 2.725020 27 6 0 1.173750 9.302374 1.959467 28 6 0 1.274964 9.743779 0.651896 29 6 0 0.308088 10.531839 0.054441 30 6 0 -0.803972 10.887752 0.806881 31 6 0 -0.902298 10.445336 2.112540 32 1 0 4.010802 11.832259 6.114203 33 1 0 0.857098 12.599621 3.511710 34 1 0 0.928662 7.988708 5.319972 35 1 0 -2.207866 8.968119 4.136648 36 1 0 -2.742479 7.007111 8.933755 37 1 0 -1.027126 6.786555 10.475316 38 1 0 0.628407 5.773437 11.981765 39 1 0 3.192790 4.971495 8.629109 40 1 0 1.513713 5.969022 7.115024 41 1 0 1.952157 8.688718 2.391531 42 1 0 0.426739 10.856155 -0.972139 43 1 0 -1.595477 11.502521 0.395478 44 1 0 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6.326518 9.535129 4.993438 5.945043 18 C 2.540488 6.335483 8.796193 4.092168 5.346453 19 C 8.188876 11.555008 12.284607 7.989978 9.143610 20 C 3.985441 7.619113 9.500141 4.767180 6.045205 21 C 4.700881 8.698790 10.849502 6.083557 7.030447 22 C 6.073391 9.922651 11.649573 6.968668 7.933058 23 C 6.759394 10.192996 11.238604 6.773089 7.976185 24 C 6.291686 9.294127 9.942402 5.621158 7.121993 25 C 4.977412 7.978121 9.001752 4.486711 6.107193 26 C 5.270904 2.370839 3.620097 2.358620 3.018023 27 C 6.426837 3.619339 2.345802 2.651700 3.659310 28 C 7.588973 4.071502 1.345110 4.034665 4.673405 29 C 7.831937 3.614321 2.348999 4.945557 5.146956 30 C 6.918252 2.344078 3.605030 4.794922 4.710612 31 C 5.604861 1.357647 4.059144 3.681562 3.681999 32 H 8.023438 6.928538 6.845209 4.787929 3.125689 33 H 6.819177 3.438936 5.033018 4.289880 2.133997 34 H 4.132139 4.774888 5.743796 0.976400 3.217466 35 H 2.844801 2.275914 6.218296 3.354301 4.120772 36 H 2.454509 7.238905 10.613588 6.056405 6.873054 37 H 4.424726 8.703150 11.371406 6.582792 7.281467 38 H 6.770793 10.780636 12.695140 7.988301 8.778818 39 H 7.115426 9.737763 9.787231 5.807986 7.447701 40 H 4.918463 7.365552 7.997097 3.640503 5.614153 41 H 6.570813 4.507722 2.585552 2.257605 3.774150 42 H 8.863661 4.503623 2.588884 5.988263 6.114431 43 H 7.352673 2.554187 4.505509 5.761391 5.438064 44 H 4.186779 2.294647 6.135017 3.358377 2.074481 45 H 3.531378 3.821055 6.767482 2.727191 2.041912 46 H 4.197090 4.643901 5.470876 2.616252 5.173633 47 H 3.436916 4.391514 6.571429 3.936279 5.960087 48 H 4.593321 3.476466 4.882464 3.360999 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430693 6.419221 0.000000 9 N 9.138680 11.217055 7.629189 0.000000 10 C 1.317411 1.358429 5.721575 9.899917 0.000000 11 C 2.201082 1.318472 5.658731 11.301907 2.086848 12 C 2.437046 3.602312 3.365558 10.023471 3.474634 13 C 3.303864 4.414922 2.970346 10.007214 4.296102 14 C 4.611635 5.898673 2.477257 10.047362 5.729759 15 C 5.740768 6.933443 3.180368 10.373144 6.783887 16 C 4.716248 6.434496 1.300155 8.886156 5.985945 17 C 6.047352 8.056301 2.302716 7.749960 7.359917 18 C 5.244151 7.367389 1.381576 6.857869 6.545434 19 C 8.212074 10.349631 6.489085 1.157180 9.059092 20 C 5.617483 7.852299 2.467264 5.384278 6.834074 21 C 6.519754 8.768131 3.729687 4.825832 7.691305 22 C 7.235757 9.480823 4.874565 3.504870 8.297603 23 C 7.158547 9.363123 5.087011 2.591483 8.126922 24 C 6.343755 8.507796 4.253805 3.506637 7.315458 25 C 5.520844 7.713438 2.875405 4.828102 6.628046 26 C 4.036625 4.379920 4.430533 11.347602 4.669393 27 C 4.412730 4.486484 5.193971 11.529028 4.795565 28 C 5.497064 5.065818 6.539956 12.845635 5.645928 29 C 6.186981 5.527409 7.208932 13.926442 6.320105 30 C 5.925641 5.437276 6.684401 13.786371 6.224614 31 C 4.917523 4.882531 5.358350 12.561319 5.447585 32 H 2.097935 2.150607 6.340553 9.595787 1.080922 33 H 3.229944 2.145013 6.156730 12.250666 3.146001 34 H 3.225613 5.004248 1.936119 8.158032 4.360087 35 H 5.091040 6.137943 3.317046 10.938856 6.149104 36 H 6.920523 8.950676 3.344906 7.700856 8.217685 37 H 6.888354 9.091004 4.065650 5.629526 8.084840 38 H 8.062983 10.287606 5.831207 3.485583 9.092255 39 H 6.602331 8.652979 4.894023 3.488955 7.453210 40 H 5.116506 7.203815 2.530362 5.641518 6.201726 41 H 4.204279 4.547574 4.946236 10.732422 4.596300 42 H 7.133361 6.252662 8.281700 14.929394 7.144959 43 H 6.718416 6.108052 7.438954 14.691267 6.991546 44 H 3.263195 3.959245 4.078572 10.952966 4.120610 45 H 2.518845 4.181065 2.755390 9.197126 3.745002 46 H 5.634510 6.954950 3.005721 9.655971 6.660078 47 H 6.637032 7.922939 3.472514 10.548025 7.742519 48 H 6.093239 6.951987 4.187392 11.338411 6.996023 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386072 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894694 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976359 2.526769 1.506824 2.481731 17 C 7.235592 4.807743 4.826263 3.916738 4.666109 18 C 6.679421 4.390976 4.277588 3.673322 4.351213 19 C 10.347876 8.952908 8.929083 8.921616 9.276515 20 C 7.381932 5.363302 5.288548 4.937795 5.488804 21 C 8.360764 6.397284 6.525906 6.143982 6.774988 22 C 9.232051 7.472163 7.590730 7.341206 7.891814 23 C 9.231201 7.661789 7.625739 7.539920 7.941504 24 C 8.353609 6.824154 6.600945 6.600312 6.883971 25 C 7.386251 5.631925 5.348989 5.240458 5.573520 26 C 3.311778 2.515202 1.525466 2.537183 2.999012 27 C 3.726385 3.582286 2.535855 3.621211 3.663813 28 C 4.387857 4.717554 3.805883 4.764228 4.654443 29 C 4.697807 5.074808 4.347837 5.118537 5.095034 30 C 4.370271 4.385467 3.844169 4.417121 4.637817 31 C 3.680506 3.103680 2.557369 3.122407 3.617493 32 H 3.130247 4.461070 5.222072 6.632734 7.633726 33 H 1.080404 2.863026 3.589639 4.877045 5.918849 34 H 4.372628 2.656764 1.930885 2.491875 3.088193 35 H 4.918769 2.740790 2.164121 1.091901 2.153851 36 H 8.159118 5.768796 5.885699 4.952569 5.662797 37 H 8.603369 6.548662 6.813814 6.306296 7.047969 38 H 10.065479 8.330735 8.550156 8.270631 8.869492 39 H 8.601461 7.280826 6.943088 7.076736 7.226832 40 H 6.842814 5.148899 4.636337 4.618212 4.802274 41 H 4.011888 3.827210 2.732014 3.865213 3.817206 42 H 5.528085 6.121653 5.430623 6.168656 6.058333 43 H 5.016702 5.061877 4.689567 5.088410 5.348851 44 H 2.727276 1.089852 2.184439 2.817556 4.228831 45 H 3.299548 1.089373 2.176966 2.735083 4.180680 46 H 6.067426 4.219743 2.781301 2.168488 1.091173 47 H 6.848259 4.712324 3.512176 2.172051 1.091955 48 H 5.883356 4.245272 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716936 1.398887 22 C 5.973327 4.402724 3.771968 2.452171 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753808 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764738 10.297679 6.772070 27 C 4.878536 7.245949 6.567126 10.543423 7.385573 28 C 6.128153 8.532916 7.915709 11.880062 8.763046 29 C 6.575903 8.988717 8.556739 12.921629 9.554524 30 C 5.869210 8.216296 7.963635 12.731322 9.095980 31 C 4.530112 6.858605 6.612028 11.486155 7.766588 32 H 6.769421 7.957554 7.055279 8.849013 7.132124 33 H 5.741946 7.651894 7.229659 11.267005 8.081228 34 H 2.453676 4.203970 3.189475 7.101998 3.792263 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932290 37 H 4.821026 2.742535 2.723923 4.582048 2.157935 38 H 6.859805 5.067302 4.644829 2.671891 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782025 4.021521 2.685946 4.591381 2.147494 41 H 4.901567 7.150115 6.297533 9.789735 6.929763 42 H 7.639265 10.054103 9.632433 13.940137 10.624548 43 H 6.509122 8.770625 8.658551 13.618187 9.865808 44 H 3.392213 5.164207 5.014731 9.866604 6.127679 45 H 2.565422 3.951443 3.545402 8.112927 4.480131 46 H 2.769609 4.794692 4.199917 8.596330 5.102756 47 H 2.685560 4.465642 4.390918 9.442418 5.585122 48 H 3.436812 5.699335 5.407596 10.257419 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036419 9.076695 9.033586 7.932783 6.724819 27 C 8.709890 9.618365 9.377327 8.163371 7.079392 28 C 10.090024 11.000072 10.736948 9.502254 8.441016 29 C 10.843811 11.852841 11.716174 10.536994 9.395251 30 C 10.318889 11.426611 11.451803 10.367487 9.138362 31 C 8.964759 10.095019 10.179228 9.145856 7.886326 32 H 7.897693 8.335412 8.060551 7.304348 6.809287 33 H 9.087500 10.043696 10.099986 9.205142 8.157505 34 H 5.115491 6.004659 5.847301 4.733856 3.548312 35 H 6.797520 8.066121 8.394968 7.543242 6.170636 36 H 2.929020 4.246041 5.260268 5.270410 4.274570 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.272998 9.067224 8.694549 7.427784 6.444698 42 H 11.920687 12.919067 12.754181 11.554665 10.434251 43 H 11.041215 12.201043 12.310006 11.272532 10.010942 44 H 7.082605 8.235385 8.546601 7.776877 6.547486 45 H 5.411794 6.506792 6.803240 6.090242 4.906983 46 H 6.456044 7.444770 7.324454 6.170514 4.939509 47 H 6.779966 7.937455 8.092204 7.129681 5.816572 48 H 7.837405 8.941973 8.944482 7.836975 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640656 5.631253 6.456266 7.219550 7.227849 33 H 3.152529 3.658082 4.063125 4.065691 3.606348 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760878 4.035737 4.987510 5.043774 4.091853 36 H 7.308861 8.321405 9.603041 10.028554 9.212126 37 H 8.334661 9.148382 10.514009 11.153681 10.504678 38 H 10.052139 10.639420 12.022795 12.845468 12.372791 39 H 8.157755 8.204704 9.491506 10.619033 10.590725 40 H 5.910513 6.148706 7.488512 8.492624 8.328159 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734531 3.980735 4.912117 4.966492 4.032647 45 H 3.460641 4.489141 5.708232 6.127473 5.420829 46 H 3.319631 3.649804 4.730405 5.436795 5.220578 47 H 4.009143 4.725436 5.636442 5.960554 5.409209 48 H 2.672754 3.194915 3.929402 4.240288 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486557 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990318 4.953327 0.000000 35 H 2.825543 7.126419 4.792949 3.492465 0.000000 36 H 7.857266 8.765770 8.580891 5.244067 5.209952 37 H 9.128981 8.358179 9.264656 5.643391 6.806767 38 H 11.025938 9.087255 10.880759 7.026882 8.932877 39 H 9.444488 7.352821 9.477950 5.017992 8.082221 40 H 7.134378 6.450942 7.574949 2.764711 5.631648 41 H 3.363251 5.289439 4.212970 3.180145 4.519878 42 H 3.383837 8.000908 4.830091 6.932881 6.050250 43 H 2.132238 8.015168 4.114566 6.555059 4.560107 44 H 2.794221 5.157318 2.689411 3.641579 2.568120 45 H 4.096463 4.594625 3.789557 2.555996 3.026365 46 H 4.243854 7.403127 6.244683 2.663190 3.059891 47 H 4.431888 8.588543 6.842339 3.894752 2.516293 48 H 3.073296 7.889833 5.746804 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.709053 2.456946 0.000000 39 H 6.282035 4.950820 4.296449 0.000000 40 H 4.743478 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822808 10.110577 7.366431 5.468123 42 H 11.089897 12.235996 13.916836 11.595871 9.511455 43 H 9.717330 11.143003 13.115263 11.548788 9.243321 44 H 6.059896 7.092778 9.040072 8.291384 6.109488 45 H 4.859930 5.513420 7.323197 6.660604 4.598698 46 H 5.802607 6.887145 8.469301 6.397208 4.059801 47 H 5.352930 6.961930 8.866371 7.548852 5.158673 48 H 6.692606 8.111353 9.929696 8.104586 5.718517 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471075 5.965389 4.506824 0.000000 45 H 4.571989 7.185131 6.065815 1.770809 0.000000 46 H 3.491021 6.391105 6.054260 4.763598 4.407399 47 H 4.894160 6.874330 5.987934 4.915772 4.826609 48 H 3.557136 5.135881 4.550707 4.420699 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789187603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000026 -0.000010 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000061 -0.000000179 2 9 0.000000264 0.000000589 0.000000301 3 9 0.000000219 0.000000693 0.000000139 4 8 0.000000023 0.000000035 -0.000000017 5 7 0.000000339 -0.000000079 0.000000299 6 7 0.000000074 -0.000000053 0.000000562 7 7 0.000000488 -0.000000142 0.000000465 8 7 -0.000000156 -0.000000049 -0.000000160 9 7 -0.000000545 -0.000001236 -0.000000685 10 6 0.000000157 -0.000000318 0.000000571 11 6 0.000000235 0.000000143 0.000000868 12 6 0.000000172 -0.000000104 0.000000260 13 6 0.000000030 0.000000418 0.000000041 14 6 0.000000061 0.000000245 -0.000000000 15 6 -0.000000056 0.000000515 -0.000000210 16 6 0.000000013 0.000000040 -0.000000113 17 6 -0.000000216 -0.000000240 -0.000000256 18 6 -0.000000111 -0.000000222 -0.000000316 19 6 -0.000000239 -0.000001236 -0.000000358 20 6 -0.000000214 -0.000000516 -0.000000277 21 6 -0.000000264 -0.000000634 -0.000000412 22 6 -0.000000293 -0.000000874 -0.000000441 23 6 -0.000000440 -0.000000852 -0.000000504 24 6 -0.000000360 -0.000000711 -0.000000500 25 6 -0.000000324 -0.000000534 -0.000000388 26 6 0.000000130 0.000000429 0.000000227 27 6 0.000000175 0.000000462 0.000000110 28 6 0.000000093 0.000000664 0.000000311 29 6 0.000000310 0.000000873 0.000000256 30 6 0.000000298 0.000000795 0.000000342 31 6 0.000000192 0.000000617 0.000000339 32 1 0.000000264 -0.000000368 0.000000578 33 1 0.000000373 0.000000259 0.000000590 34 1 -0.000000051 -0.000000024 -0.000000056 35 1 0.000000038 0.000000456 -0.000000004 36 1 -0.000000172 -0.000000300 -0.000000275 37 1 -0.000000238 -0.000000628 -0.000000293 38 1 -0.000000329 -0.000001016 -0.000000400 39 1 -0.000000346 -0.000000750 -0.000000495 40 1 -0.000000252 -0.000000359 -0.000000390 41 1 0.000000067 0.000000364 0.000000036 42 1 0.000000295 0.000000994 0.000000375 43 1 0.000000331 0.000000944 0.000000414 44 1 0.000000227 0.000000246 0.000000313 45 1 0.000000128 -0.000000028 0.000000239 46 1 -0.000000149 0.000000359 -0.000000337 47 1 -0.000000155 0.000000465 -0.000000361 48 1 -0.000000032 0.000000607 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 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 0.000000184 RMS 0.000000053 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -7.28D-12 DEPred=-3.02D-11 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.57097140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469154D-03 Quartic linear search produced a step of -0.42105. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 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0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 -0.00000 0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 -0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 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D99 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.893620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927258 6.670275 2 9 0 -1.999774 10.813997 2.821654 3 9 0 2.357978 9.390860 -0.063540 4 8 0 1.085913 8.421948 4.459197 5 7 0 1.126927 11.192012 5.092783 6 7 0 2.131423 10.913696 5.954321 7 7 0 2.718901 12.602317 4.576986 8 7 0 -0.490006 7.382038 6.489538 9 7 0 3.765240 4.253758 11.995103 10 6 0 3.058278 11.782574 5.605662 11 6 0 1.499050 12.197953 4.282330 12 6 0 -0.103081 10.428067 5.111499 13 6 0 -0.055679 9.191849 4.174609 14 6 0 -1.349053 8.335758 4.370751 15 6 0 -1.361822 7.112870 3.442863 16 6 0 -1.474882 7.878246 5.800914 17 6 0 -2.192350 7.232029 8.032918 18 6 0 -0.872893 7.015628 7.765426 19 6 0 2.983645 4.723227 11.282521 20 6 0 0.122258 6.433584 8.683383 21 6 0 -0.113982 6.374904 10.060929 22 6 0 0.817825 5.813026 10.915500 23 6 0 2.013632 5.304234 10.400062 24 6 0 2.264830 5.365352 9.027000 25 6 0 1.323996 5.926400 8.180242 26 6 0 0.064277 9.651572 2.725019 27 6 0 1.173751 9.302378 1.959469 28 6 0 1.274967 9.743783 0.651898 29 6 0 0.308090 10.531840 0.054441 30 6 0 -0.803972 10.887751 0.806878 31 6 0 -0.902301 10.445334 2.112537 32 1 0 4.010786 11.832256 6.114240 33 1 0 0.857119 12.599604 3.511698 34 1 0 0.928659 7.988712 5.319973 35 1 0 -2.207869 8.968117 4.136647 36 1 0 -2.742477 7.007107 8.933755 37 1 0 -1.027105 6.786592 10.475318 38 1 0 0.628430 5.773475 11.981766 39 1 0 3.192776 4.971463 8.629098 40 1 0 1.513697 5.968989 7.115014 41 1 0 1.952159 8.688724 2.391535 42 1 0 0.426742 10.856157 -0.972139 43 1 0 -1.595479 11.502517 0.395473 44 1 0 -0.928325 11.083135 4.832863 45 1 0 -0.246533 10.104533 6.141781 46 1 0 -0.475977 6.499783 3.616249 47 1 0 -2.249470 6.504254 3.627347 48 1 0 -1.371541 7.421347 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651221 4.233782 4.797093 0.000000 5 N 5.475606 3.882934 5.598866 2.841894 0.000000 6 N 5.959748 5.185588 6.211683 3.088250 1.352301 7 N 7.659734 5.342768 5.654928 4.489544 2.188467 8 N 2.551626 5.245104 7.422211 2.772583 4.368215 9 N 9.343159 12.665871 13.182606 9.019007 10.136177 10 C 7.239548 5.854291 6.192783 4.061823 2.083728 11 C 6.630871 4.036171 5.244437 3.802654 1.344332 12 C 4.115616 2.998295 5.823542 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848375 15 C 3.699383 3.806735 5.596519 2.956015 5.055245 16 C 1.735502 4.215464 7.167332 2.941681 4.272225 17 C 1.718857 6.326520 9.535129 4.993435 5.945037 18 C 2.540488 6.335484 8.796191 4.092164 5.346446 19 C 8.188875 11.555008 12.284599 7.989973 9.143601 20 C 3.985441 7.619114 9.500137 4.767176 6.045197 21 C 4.700882 8.698785 10.849491 6.083546 7.030424 22 C 6.073392 9.922646 11.649562 6.968658 7.933036 23 C 6.759394 10.192997 11.238597 6.773085 7.976176 24 C 6.291685 9.294133 9.942400 5.621161 7.121998 25 C 4.977410 7.978127 9.001752 4.486716 6.107201 26 C 5.270905 2.370839 3.620097 2.358620 3.018026 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673407 29 C 7.831940 3.614321 2.348999 4.945557 5.146961 30 C 6.918255 2.344078 3.605030 4.794922 4.710618 31 C 5.604863 1.357647 4.059144 3.681562 3.682005 32 H 8.023423 6.928549 6.845228 4.787927 3.125689 33 H 6.819186 3.438951 5.032985 4.289861 2.133997 34 H 4.132136 4.774888 5.743796 0.976401 3.217461 35 H 2.844802 2.275914 6.218299 3.354302 4.120773 36 H 2.454510 7.238908 10.613587 6.056402 6.873047 37 H 4.424728 8.703140 11.371391 6.582777 7.281433 38 H 6.770794 10.780629 12.695126 7.988288 8.778788 39 H 7.115424 9.737772 9.787233 5.807995 7.447717 40 H 4.918460 7.365563 7.997104 3.640519 5.614177 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863664 4.503623 2.588884 5.988263 6.114436 43 H 7.352676 2.554187 4.505509 5.761391 5.438072 44 H 4.186787 2.294646 6.135010 3.358376 2.074481 45 H 3.531372 3.821051 6.767483 2.727195 2.041911 46 H 4.197091 4.643897 5.470876 2.616254 5.173631 47 H 3.436917 4.391511 6.571432 3.936280 5.960086 48 H 4.593321 3.476461 4.882469 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430684 6.419210 0.000000 9 N 9.138664 11.217028 7.629188 0.000000 10 C 1.317411 1.358429 5.721562 9.899890 0.000000 11 C 2.201082 1.318472 5.658724 11.301890 2.086848 12 C 2.437046 3.602312 3.365560 10.023473 3.474633 13 C 3.303868 4.414917 2.970345 10.007212 4.296102 14 C 4.611634 5.898670 2.477257 10.047361 5.729756 15 C 5.740771 6.933438 3.180367 10.373143 6.783886 16 C 4.716240 6.434490 1.300155 8.886156 5.985936 17 C 6.047334 8.056293 2.302716 7.749960 7.359900 18 C 5.244135 7.367376 1.381575 6.857869 6.545416 19 C 8.212059 10.349606 6.489084 1.157180 9.059066 20 C 5.617466 7.852281 2.467263 5.384278 6.834052 21 C 6.519717 8.768097 3.729685 4.825832 7.691263 22 C 7.235722 9.480787 4.874563 3.504870 8.297561 23 C 7.158530 9.363099 5.087010 2.591483 8.126896 24 C 6.343759 8.507789 4.253806 3.506637 7.315453 25 C 5.520850 7.713435 2.875407 4.828102 6.628044 26 C 4.036636 4.379921 4.430532 11.347598 4.669401 27 C 4.412745 4.486478 5.193970 11.529022 4.795574 28 C 5.497081 5.065815 6.539955 12.845627 5.645940 29 C 6.186997 5.527414 7.208931 13.926436 6.320120 30 C 5.925654 5.437287 6.684401 13.786368 6.224629 31 C 4.917535 4.882540 5.358349 12.561317 5.447597 32 H 2.097935 2.150607 6.340538 9.595753 1.080922 33 H 3.229944 2.145013 6.156726 12.250652 3.146001 34 H 3.225612 5.004234 1.936116 8.158029 4.360078 35 H 5.091038 6.137945 3.317046 10.938855 6.149104 36 H 6.920503 8.950668 3.344906 7.700855 8.217666 37 H 6.888302 9.090960 4.065646 5.629526 8.084785 38 H 8.062937 10.287561 5.831204 3.485584 9.092202 39 H 6.602351 8.652983 4.894025 3.488955 7.453221 40 H 5.116535 7.203829 2.530366 5.641518 6.201746 41 H 4.204293 4.547560 4.946234 10.732415 4.596305 42 H 7.133378 6.252668 8.281700 14.929387 7.144976 43 H 6.718429 6.108067 7.438955 14.691264 6.991562 44 H 3.263193 3.959248 4.078580 10.952973 4.120610 45 H 2.518841 4.181066 2.755394 9.197134 3.745000 46 H 5.634513 6.954940 3.005721 9.655970 6.660075 47 H 6.637032 7.922935 3.472513 10.548024 7.742517 48 H 6.093245 6.951985 4.187392 11.338410 6.996026 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386067 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894690 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976360 2.526769 1.506824 2.481731 17 C 7.235589 4.807743 4.826263 3.916738 4.666109 18 C 6.679414 4.390977 4.277587 3.673322 4.351213 19 C 10.347861 8.952910 8.929081 8.921615 9.276514 20 C 7.381922 5.363304 5.288547 4.937795 5.488804 21 C 8.360740 6.397273 6.525898 6.143979 6.774990 22 C 9.232026 7.472155 7.590722 7.341204 7.891815 23 C 9.231186 7.661791 7.625737 7.539919 7.941503 24 C 8.353607 6.824166 6.600950 6.600312 6.883967 25 C 7.386253 5.631939 5.348996 5.240460 5.573516 26 C 3.311774 2.515201 1.525465 2.537184 2.999011 27 C 3.726373 3.582285 2.535855 3.621212 3.663815 28 C 4.387847 4.717552 3.805883 4.764230 4.654444 29 C 4.697805 5.074807 4.347837 5.118538 5.095034 30 C 4.370276 4.385466 3.844169 4.417122 4.637816 31 C 3.680512 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461069 5.222073 6.632731 7.633726 33 H 1.080404 2.863026 3.589630 4.877043 5.918842 34 H 4.372615 2.656766 1.930886 2.491874 3.088194 35 H 4.918772 2.740789 2.164121 1.091901 2.153851 36 H 8.159116 5.768796 5.885699 4.952570 5.662798 37 H 8.603336 6.548643 6.813800 6.306291 7.047972 38 H 10.065446 8.330720 8.550145 8.270628 8.869495 39 H 8.601469 7.280846 6.943097 7.076738 7.226826 40 H 6.842829 5.148925 4.636351 4.618216 4.802267 41 H 4.011870 3.827209 2.732014 3.865215 3.817208 42 H 5.528083 6.121652 5.430623 6.168657 6.058334 43 H 5.016712 5.061876 4.689567 5.088411 5.348849 44 H 2.727280 1.089852 2.184439 2.817559 4.228832 45 H 3.299550 1.089373 2.176967 2.735080 4.180679 46 H 6.067416 4.219744 2.781301 2.168488 1.091173 47 H 6.848256 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297676 6.772068 27 C 4.878536 7.245949 6.567124 10.543417 7.385570 28 C 6.128154 8.532916 7.915707 11.880055 8.763042 29 C 6.575904 8.988718 8.556738 12.921624 9.554522 30 C 5.869211 8.216298 7.963635 12.731319 9.095979 31 C 4.530113 6.858606 6.612028 11.486152 7.766587 32 H 6.769410 7.957532 7.055257 8.848979 7.132097 33 H 5.741948 7.651899 7.229657 11.266992 8.081222 34 H 2.453674 4.203967 3.189471 7.101995 3.792259 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401298 40 H 3.782026 4.021517 2.685945 4.591381 2.147494 41 H 4.901567 7.150114 6.297530 9.789728 6.929759 42 H 7.639266 10.054104 9.632433 13.940131 10.624545 43 H 6.509123 8.770627 8.658552 13.618185 9.865807 44 H 3.392221 5.164216 5.014740 9.866611 6.127687 45 H 2.565421 3.951441 3.545404 8.112935 4.480135 46 H 2.769609 4.794694 4.199918 8.596329 5.102756 47 H 2.685560 4.465644 4.390918 9.442417 5.585122 48 H 3.436812 5.699335 5.407596 10.257418 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036411 9.076687 9.033583 7.932785 6.724824 27 C 8.709881 9.618355 9.377322 8.163371 7.079394 28 C 10.090015 11.000062 10.736942 9.502254 8.441018 29 C 10.843803 11.852833 11.716169 10.536995 9.395253 30 C 10.318882 11.426604 11.451800 10.367490 9.138366 31 C 8.964753 10.095012 10.179226 9.145860 7.886331 32 H 7.897642 8.335360 8.060519 7.304340 6.809283 33 H 9.087483 10.043678 10.099975 9.205141 8.157507 34 H 5.115480 6.004649 5.847298 4.733859 3.548317 35 H 6.797517 8.066119 8.394968 7.543243 6.170638 36 H 2.929025 4.246044 5.260267 5.270406 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272987 9.067212 8.694542 7.427784 6.444700 42 H 11.920679 12.919058 12.754176 11.554665 10.434253 43 H 11.041209 12.201037 12.310004 11.272535 10.010946 44 H 7.082603 8.235384 8.546608 7.776893 6.547504 45 H 5.411786 6.506787 6.803247 6.090261 4.907003 46 H 6.456047 7.444772 7.324453 6.170510 4.939504 47 H 6.779972 7.937459 8.092203 7.129674 5.816564 48 H 7.837406 8.941973 8.944481 7.836972 6.554098 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640667 5.631267 6.456284 7.219571 7.227868 33 H 3.152515 3.658055 4.063098 4.065674 3.606344 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035739 4.987512 5.043777 4.091855 36 H 7.308862 8.321404 9.603041 10.028555 9.212128 37 H 8.334648 9.148368 10.513996 11.153668 10.504667 38 H 10.052127 10.639406 12.022781 12.845456 12.372781 39 H 8.157762 8.204709 9.491510 10.619038 10.590731 40 H 5.910524 6.148715 7.488521 8.492632 8.328169 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980730 4.912110 4.966484 4.032641 45 H 3.460641 4.489142 5.708233 6.127472 5.420826 46 H 3.319630 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636444 5.960555 5.409209 48 H 2.672754 3.194918 3.929405 4.240289 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486571 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990310 4.953312 0.000000 35 H 2.825544 7.126418 4.792954 3.492464 0.000000 36 H 7.857268 8.765745 8.580898 5.244063 5.209953 37 H 9.128970 8.358115 9.264633 5.643376 6.806762 38 H 11.025928 9.087190 10.880734 7.026869 8.932873 39 H 9.444496 7.352832 9.477954 5.018000 8.082224 40 H 7.134388 6.450962 7.574961 2.764728 5.631651 41 H 3.363251 5.289449 4.212939 3.180145 4.519880 42 H 3.383837 8.000931 4.830074 6.932881 6.050253 43 H 2.132238 8.015187 4.114571 6.555059 4.560108 44 H 2.794216 5.157317 2.689417 3.641582 2.568122 45 H 4.096460 4.594622 3.789560 2.556002 3.026358 46 H 4.243851 7.403126 6.244669 2.663191 3.059891 47 H 4.431887 8.588541 6.842335 3.894753 2.516294 48 H 3.073293 7.889838 5.746795 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822793 10.110563 7.366435 5.468133 42 H 11.089899 12.235984 13.916824 11.595875 9.511463 43 H 9.717333 11.142992 13.115254 11.548794 9.243330 44 H 6.059906 7.092767 9.040065 8.291406 6.109515 45 H 4.859928 5.513399 7.323186 6.660632 4.598730 46 H 5.802608 6.887150 8.469304 6.397201 4.059792 47 H 5.352931 6.961939 8.866378 7.548841 5.158658 48 H 6.692607 8.111355 9.929697 8.104581 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471071 5.965381 4.506818 0.000000 45 H 4.571992 7.185130 6.065812 1.770810 0.000000 46 H 3.491022 6.391103 6.054257 4.763600 4.407401 47 H 4.894163 6.874332 5.987934 4.915774 4.826607 48 H 3.557140 5.135883 4.550705 4.420698 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792626375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000016 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000084 0.000000078 -0.000000144 2 9 0.000000254 0.000000595 0.000000309 3 9 0.000000156 0.000000695 0.000000184 4 8 0.000000031 0.000000097 -0.000000027 5 7 0.000000229 0.000000200 0.000000321 6 7 0.000000344 -0.000000401 0.000000469 7 7 0.000000067 -0.000000045 0.000000662 8 7 -0.000000106 -0.000000068 -0.000000163 9 7 -0.000000557 -0.000001238 -0.000000675 10 6 0.000000254 -0.000000261 0.000000579 11 6 0.000000491 0.000000147 0.000000537 12 6 0.000000080 0.000000003 0.000000293 13 6 0.000000086 0.000000202 0.000000102 14 6 0.000000013 0.000000297 -0.000000055 15 6 -0.000000064 0.000000476 -0.000000233 16 6 -0.000000019 0.000000068 -0.000000104 17 6 -0.000000204 -0.000000211 -0.000000249 18 6 -0.000000137 -0.000000245 -0.000000322 19 6 -0.000000184 -0.000001263 -0.000000324 20 6 -0.000000232 -0.000000501 -0.000000263 21 6 -0.000000286 -0.000000657 -0.000000392 22 6 -0.000000445 -0.000000861 -0.000000415 23 6 -0.000000399 -0.000000871 -0.000000532 24 6 -0.000000289 -0.000000681 -0.000000533 25 6 -0.000000317 -0.000000481 -0.000000414 26 6 0.000000118 0.000000462 0.000000201 27 6 0.000000196 0.000000450 0.000000096 28 6 0.000000198 0.000000663 0.000000199 29 6 0.000000263 0.000000851 0.000000311 30 6 0.000000300 0.000000809 0.000000342 31 6 0.000000142 0.000000679 0.000000254 32 1 0.000000270 -0.000000408 0.000000583 33 1 0.000000394 0.000000229 0.000000709 34 1 -0.000000044 -0.000000042 -0.000000048 35 1 0.000000046 0.000000432 0.000000011 36 1 -0.000000177 -0.000000293 -0.000000297 37 1 -0.000000235 -0.000000701 -0.000000305 38 1 -0.000000351 -0.000001077 -0.000000388 39 1 -0.000000312 -0.000000704 -0.000000488 40 1 -0.000000223 -0.000000318 -0.000000376 41 1 0.000000069 0.000000338 0.000000058 42 1 0.000000307 0.000000987 0.000000371 43 1 0.000000348 0.000000940 0.000000431 44 1 0.000000199 0.000000233 0.000000343 45 1 0.000000110 -0.000000064 0.000000281 46 1 -0.000000129 0.000000352 -0.000000328 47 1 -0.000000138 0.000000489 -0.000000361 48 1 -0.000000032 0.000000619 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000417 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 0.000000052 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 8.19D-12 DEPred=-1.89D-11 R=-4.32D-01 Trust test=-4.32D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.45144193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 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A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 0.00000 -0.00001 -0.00001 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13594 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000026 0.000004 NO Predicted change in Energy=-1.815365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927255 6.670273 2 9 0 -1.999763 10.814009 2.821666 3 9 0 2.357967 9.390847 -0.063549 4 8 0 1.085915 8.421937 4.459193 5 7 0 1.126940 11.192010 5.092773 6 7 0 2.131456 10.913684 5.954284 7 7 0 2.718894 12.602335 4.576968 8 7 0 -0.490006 7.382040 6.489542 9 7 0 3.765232 4.253762 11.995117 10 6 0 3.058298 11.782574 5.605620 11 6 0 1.499040 12.197968 4.282330 12 6 0 -0.103066 10.428061 5.111503 13 6 0 -0.055673 9.191845 4.174610 14 6 0 -1.349052 8.335761 4.370754 15 6 0 -1.361828 7.112873 3.442866 16 6 0 -1.474881 7.878248 5.800917 17 6 0 -2.192354 7.232023 8.032917 18 6 0 -0.872896 7.015626 7.765429 19 6 0 2.983639 4.723230 11.282532 20 6 0 0.122254 6.433583 8.683388 21 6 0 -0.114006 6.374866 10.060929 22 6 0 0.817800 5.812989 10.915501 23 6 0 2.013627 5.304236 10.400071 24 6 0 2.264845 5.365390 9.027015 25 6 0 1.324011 5.926436 8.180254 26 6 0 0.064280 9.651571 2.725021 27 6 0 1.173749 9.302371 1.959465 28 6 0 1.274961 9.743776 0.651894 29 6 0 0.308087 10.531840 0.054442 30 6 0 -0.803970 10.887756 0.806884 31 6 0 -0.902296 10.445339 2.112543 32 1 0 4.010817 11.832252 6.114179 33 1 0 0.857089 12.599628 3.511719 34 1 0 0.928663 7.988704 5.319970 35 1 0 -2.207865 8.968124 4.136652 36 1 0 -2.742484 7.007100 8.933751 37 1 0 -1.027145 6.786523 10.475313 38 1 0 0.628389 5.773409 11.981763 39 1 0 3.192806 4.971531 8.629118 40 1 0 1.513728 5.969053 7.115031 41 1 0 1.952154 8.688711 2.391527 42 1 0 0.426737 10.856157 -0.972138 43 1 0 -1.595474 11.502528 0.395483 44 1 0 -0.928314 11.083128 4.832879 45 1 0 -0.246505 10.104524 6.141786 46 1 0 -0.475987 6.499782 3.616249 47 1 0 -2.249479 6.504263 3.627350 48 1 0 -1.371547 7.421352 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714309 5.416611 0.000000 4 O 4.651225 4.233782 4.797092 0.000000 5 N 5.475620 3.882922 5.598863 2.841902 0.000000 6 N 5.959778 5.185576 6.211654 3.088245 1.352301 7 N 7.659748 5.342744 5.654937 4.489567 2.188467 8 N 2.551626 5.245102 7.422214 2.772586 4.368220 9 N 9.343160 12.665868 13.182619 9.019012 10.136184 10 C 7.239575 5.854272 6.192762 4.061831 2.083728 11 C 6.630876 4.036150 5.244459 3.802678 1.344332 12 C 4.115624 2.998295 5.823544 2.421511 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994130 5.875222 2.438095 3.848376 15 C 3.699377 3.806738 5.596515 2.956013 5.055246 16 C 1.735502 4.215464 7.167332 2.941683 4.272231 17 C 1.718857 6.326520 9.535130 4.993440 5.945053 18 C 2.540488 6.335483 8.796195 4.092169 5.346458 19 C 8.188876 11.555005 12.284611 7.989979 9.143608 20 C 3.985441 7.619112 9.500143 4.767181 6.045207 21 C 4.700881 8.698793 10.849509 6.083565 7.030462 22 C 6.073391 9.922653 11.649580 6.968674 7.933070 23 C 6.759394 10.192994 11.238608 6.773090 7.976184 24 C 6.291687 9.294121 9.942400 5.621152 7.121979 25 C 4.977413 7.978115 9.001749 4.486704 6.107180 26 C 5.270906 2.370839 3.620097 2.358620 3.018020 27 C 6.426838 3.619339 2.345802 2.651700 3.659309 28 C 7.588974 4.071502 1.345110 4.034664 4.673402 29 C 7.831938 3.614321 2.348999 4.945557 5.146952 30 C 6.918253 2.344078 3.605030 4.794923 4.710607 31 C 5.604863 1.357647 4.059144 3.681562 3.681995 32 H 8.023456 6.928531 6.845195 4.787931 3.125689 33 H 6.819179 3.438927 5.033036 4.289892 2.133997 34 H 4.132142 4.774888 5.743796 0.976400 3.217468 35 H 2.844802 2.275914 6.218296 3.354301 4.120771 36 H 2.454509 7.238907 10.613588 6.056408 6.873065 37 H 4.424725 8.703158 11.371416 6.582804 7.281493 38 H 6.770792 10.780641 12.695150 7.988310 8.778837 39 H 7.115427 9.737753 9.787225 5.807975 7.447677 40 H 4.918465 7.365542 7.997088 3.640487 5.614126 41 H 6.570814 4.507722 2.585552 2.257605 3.774150 42 H 8.863662 4.503623 2.588884 5.988262 6.114427 43 H 7.352674 2.554187 4.505509 5.761391 5.438059 44 H 4.186783 2.294648 6.135020 3.358377 2.074480 45 H 3.531390 3.821058 6.767481 2.727189 2.041912 46 H 4.197085 4.643901 5.470875 2.616252 5.173635 47 H 3.436907 4.391514 6.571428 3.936279 5.960087 48 H 4.593315 3.476466 4.882464 3.360999 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430696 6.419225 0.000000 9 N 9.138679 11.217059 7.629189 0.000000 10 C 1.317411 1.358429 5.721580 9.899921 0.000000 11 C 2.201082 1.318472 5.658732 11.301908 2.086848 12 C 2.437047 3.602312 3.365554 10.023464 3.474634 13 C 3.303862 4.414924 2.970345 10.007213 4.296101 14 C 4.611636 5.898674 2.477258 10.047364 5.729760 15 C 5.740768 6.933445 3.180371 10.373151 6.783888 16 C 4.716255 6.434500 1.300155 8.886157 5.985951 17 C 6.047369 8.056313 2.302716 7.749961 7.359934 18 C 5.244162 7.367398 1.381576 6.857870 6.545445 19 C 8.212075 10.349636 6.489086 1.157180 9.059097 20 C 5.617491 7.852306 2.467264 5.384279 6.834084 21 C 6.519777 8.768153 3.729689 4.825832 7.691332 22 C 7.235776 9.480842 4.874566 3.504871 8.297627 23 C 7.158549 9.363129 5.087011 2.591484 8.126928 24 C 6.343740 8.507787 4.253804 3.506638 7.315447 25 C 5.520829 7.713429 2.875404 4.828103 6.628034 26 C 4.036618 4.379919 4.430533 11.347602 4.669387 27 C 4.412721 4.486486 5.193972 11.529030 4.795559 28 C 5.497054 5.065817 6.539957 12.845637 5.645918 29 C 6.186971 5.527402 7.208932 13.926443 6.320093 30 C 5.925632 5.437267 6.684401 13.786371 6.224603 31 C 4.917517 4.882523 5.358349 12.561318 5.447577 32 H 2.097935 2.150607 6.340559 9.595794 1.080922 33 H 3.229944 2.145012 6.156730 12.250666 3.146001 34 H 3.225612 5.004255 1.936120 8.158033 4.360091 35 H 5.091040 6.137941 3.317046 10.938856 6.149103 36 H 6.920543 8.950690 3.344906 7.700856 8.217705 37 H 6.888391 9.091037 4.065653 5.629526 8.084880 38 H 8.063011 10.287635 5.831209 3.485584 9.092289 39 H 6.602302 8.652958 4.894021 3.488956 7.453183 40 H 5.116474 7.203792 2.530360 5.641519 6.201697 41 H 4.204270 4.547580 4.946237 10.732426 4.596296 42 H 7.133350 6.252655 8.281701 14.929396 7.144947 43 H 6.718408 6.108040 7.438954 14.691266 6.991534 44 H 3.263196 3.959243 4.078565 10.952957 4.120610 45 H 2.518848 4.181065 2.755384 9.197115 3.745003 46 H 5.634510 6.954955 3.005726 9.655981 6.660080 47 H 6.637033 7.922940 3.472518 10.548034 7.742520 48 H 6.093236 6.951987 4.187395 11.338418 6.996020 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386076 1.551852 0.000000 14 C 4.799592 2.545370 1.563387 0.000000 15 C 5.894697 3.919095 2.561955 1.535120 0.000000 16 C 5.459880 2.976359 2.526769 1.506824 2.481730 17 C 7.235599 4.807748 4.826266 3.916738 4.666106 18 C 6.679426 4.390976 4.277589 3.673323 4.351214 19 C 10.347878 8.952901 8.929082 8.921618 9.276522 20 C 7.381936 5.363299 5.288548 4.937796 5.488807 21 C 8.360779 6.397290 6.525912 6.143984 6.774989 22 C 9.232064 7.472167 7.590734 7.341208 7.891816 23 C 9.231202 7.661783 7.625738 7.539921 7.941510 24 C 8.353599 6.824139 6.600939 6.600312 6.883980 25 C 7.386241 5.631910 5.348982 5.240458 5.573528 26 C 3.311780 2.515202 1.525466 2.537183 2.999012 27 C 3.726392 3.582287 2.535855 3.621211 3.663813 28 C 4.387862 4.717554 3.805883 4.764228 4.654442 29 C 4.697807 5.074809 4.347837 5.118537 5.095033 30 C 4.370267 4.385468 3.844169 4.417121 4.637817 31 C 3.680502 3.103680 2.557369 3.122407 3.617493 32 H 3.130246 4.461070 5.222071 6.632735 7.633726 33 H 1.080404 2.863025 3.589644 4.877045 5.918853 34 H 4.372634 2.656762 1.930885 2.491875 3.088195 35 H 4.918766 2.740790 2.164121 1.091901 2.153851 36 H 8.159127 5.768802 5.885702 4.952569 5.662793 37 H 8.603394 6.548678 6.813824 6.306299 7.047967 38 H 10.065499 8.330743 8.550163 8.270634 8.869493 39 H 8.601442 7.280804 6.943077 7.076735 7.226843 40 H 6.842791 5.148874 4.636323 4.618211 4.802285 41 H 4.011898 3.827210 2.732014 3.865213 3.817206 42 H 5.528085 6.121654 5.430623 6.168655 6.058332 43 H 5.016695 5.061878 4.689567 5.088410 5.348851 44 H 2.727273 1.089852 2.184438 2.817553 4.228829 45 H 3.299547 1.089373 2.176966 2.735084 4.180681 46 H 6.067431 4.219743 2.781301 2.168488 1.091173 47 H 6.848260 4.712323 3.512176 2.172051 1.091955 48 H 5.883357 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718033 3.027719 2.501161 3.716937 1.398887 22 C 5.973328 4.402723 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266405 1.434304 2.792798 24 C 5.541453 4.933474 3.763016 2.452834 2.418638 25 C 4.159881 3.753810 2.486929 3.718360 1.398057 26 C 3.869732 6.254628 5.764739 10.297680 6.772071 27 C 4.878536 7.245951 6.567128 10.543425 7.385575 28 C 6.128153 8.532917 7.915710 11.880064 8.763047 29 C 6.575903 8.988718 8.556740 12.921631 9.554525 30 C 5.869210 8.216297 7.963635 12.731322 9.095980 31 C 4.530112 6.858606 6.612028 11.486154 7.766588 32 H 6.769429 7.957575 7.055294 8.849021 7.132137 33 H 5.741947 7.651897 7.229660 11.267005 8.081229 34 H 2.453677 4.203973 3.189476 7.101999 3.792265 35 H 2.120112 4.265580 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821028 2.742532 2.723923 4.582048 2.157935 38 H 6.859807 5.067300 4.644829 2.671891 3.401659 39 H 6.183447 5.870709 4.631869 2.673202 3.401299 40 H 3.782023 4.021524 2.685946 4.591381 2.147494 41 H 4.901567 7.150117 6.297535 9.789738 6.929765 42 H 7.639265 10.054103 9.632434 13.940139 10.624549 43 H 6.509122 8.770626 8.658552 13.618186 9.865807 44 H 3.392210 5.164208 5.014728 9.866595 6.127673 45 H 2.565425 3.951451 3.545402 8.112917 4.480126 46 H 2.769608 4.794689 4.199919 8.596339 5.102761 47 H 2.685560 4.465637 4.390919 9.442426 5.585126 48 H 3.436812 5.699332 5.407597 10.257426 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036425 9.076699 9.033586 7.932777 6.724814 27 C 8.709897 9.618371 9.377329 8.163367 7.079387 28 C 10.090030 11.000078 10.736950 9.502251 8.441012 29 C 10.843817 11.852846 11.716175 10.536990 9.395247 30 C 10.318893 11.426615 11.451803 10.367482 9.138357 31 C 8.964764 10.095022 10.179228 9.145851 7.886320 32 H 7.897725 8.335441 8.060561 7.304337 6.809277 33 H 9.087510 10.043705 10.099987 9.205133 8.157495 34 H 5.115498 6.004664 5.847302 4.733850 3.548305 35 H 6.797521 8.066122 8.394968 7.543240 6.170635 36 H 2.929017 4.246039 5.260268 5.270412 4.274573 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273005 9.067231 8.694552 7.427781 6.444694 42 H 11.920693 12.919072 12.754183 11.554662 10.434247 43 H 11.041219 12.201046 12.310005 11.272527 10.010937 44 H 7.082607 8.235385 8.546592 7.776861 6.547470 45 H 5.411800 6.506794 6.803231 6.090223 4.906963 46 H 6.456046 7.444773 7.324462 6.170525 4.939520 47 H 6.779965 7.937456 8.092211 7.129693 5.816584 48 H 7.837406 8.941975 8.944488 7.836983 6.554108 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640649 5.631243 6.456252 7.219536 7.227837 33 H 3.152536 3.658097 4.063140 4.065700 3.606349 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760877 4.035737 4.987510 5.043774 4.091853 36 H 7.308863 8.321407 9.603042 10.028554 9.212127 37 H 8.334671 9.148393 10.514019 11.153690 10.504687 38 H 10.052146 10.639429 12.022804 12.845476 12.372797 39 H 8.157746 8.204696 9.491499 10.619026 10.590717 40 H 5.910501 6.148695 7.488503 8.492615 8.328150 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734532 3.980738 4.912120 4.966495 4.032650 45 H 3.460642 4.489140 5.708232 6.127474 5.420830 46 H 3.319631 3.649804 4.730404 5.436795 5.220577 47 H 4.009143 4.725435 5.636441 5.960553 5.409209 48 H 2.672754 3.194915 3.929401 4.240287 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486548 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990322 4.953334 0.000000 35 H 2.825543 7.126419 4.792944 3.492465 0.000000 36 H 7.857268 8.765794 8.580894 5.244070 5.209952 37 H 9.128990 8.358226 9.264674 5.643402 6.806770 38 H 11.025944 9.087296 10.880773 7.026890 8.932878 39 H 9.444479 7.352792 9.477933 5.017981 8.082219 40 H 7.134367 6.450912 7.574930 2.764694 5.631645 41 H 3.363251 5.289431 4.212988 3.180145 4.519877 42 H 3.383837 8.000892 4.830100 6.932881 6.050250 43 H 2.132238 8.015154 4.114562 6.555059 4.560107 44 H 2.794223 5.157318 2.689406 3.641577 2.568117 45 H 4.096464 4.594627 3.789555 2.555992 3.026367 46 H 4.243854 7.403128 6.244690 2.663193 3.059891 47 H 4.431888 8.588545 6.842340 3.894755 2.516293 48 H 3.073296 7.889830 5.746808 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.709050 2.456946 0.000000 39 H 6.282038 4.950820 4.296449 0.000000 40 H 4.743482 4.291363 4.950474 2.471197 0.000000 41 H 8.226065 8.822820 10.110587 7.366423 5.468112 42 H 11.089898 12.236005 13.916844 11.595864 9.511447 43 H 9.717332 11.143011 13.115268 11.548779 9.243312 44 H 6.059898 7.092788 9.040076 8.291362 6.109464 45 H 4.859939 5.513437 7.323205 6.660578 4.598668 46 H 5.802603 6.887144 8.469303 6.397222 4.059817 47 H 5.352924 6.961923 8.866369 7.548869 5.158691 48 H 6.692602 8.111352 9.929697 8.104596 5.718527 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471077 5.965392 4.506826 0.000000 45 H 4.571988 7.185132 6.065817 1.770810 0.000000 46 H 3.491021 6.391104 6.054260 4.763597 4.407399 47 H 4.894160 6.874329 5.987933 4.915769 4.826611 48 H 3.557135 5.135880 4.550707 4.420698 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4787594242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000019 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2987 886. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000046 0.000000068 -0.000000199 2 9 0.000000249 0.000000586 0.000000305 3 9 0.000000235 0.000000690 0.000000126 4 8 -0.000000003 0.000000050 0.000000008 5 7 0.000000227 -0.000000257 0.000000469 6 7 -0.000000013 0.000000080 0.000000372 7 7 0.000000731 -0.000000077 0.000000573 8 7 -0.000000184 -0.000000052 -0.000000153 9 7 -0.000000488 -0.000001270 -0.000000634 10 6 0.000000189 -0.000000312 0.000000602 11 6 0.000000130 -0.000000010 0.000000857 12 6 0.000000254 -0.000000004 0.000000259 13 6 0.000000038 0.000000459 0.000000027 14 6 0.000000057 0.000000273 -0.000000007 15 6 -0.000000064 0.000000488 -0.000000225 16 6 -0.000000024 0.000000052 -0.000000144 17 6 -0.000000166 -0.000000243 -0.000000255 18 6 -0.000000111 -0.000000239 -0.000000287 19 6 -0.000000377 -0.000001152 -0.000000485 20 6 -0.000000204 -0.000000511 -0.000000322 21 6 -0.000000225 -0.000000642 -0.000000400 22 6 -0.000000211 -0.000000908 -0.000000425 23 6 -0.000000459 -0.000000845 -0.000000497 24 6 -0.000000378 -0.000000717 -0.000000457 25 6 -0.000000313 -0.000000553 -0.000000353 26 6 0.000000137 0.000000423 0.000000182 27 6 0.000000098 0.000000490 0.000000154 28 6 0.000000091 0.000000669 0.000000329 29 6 0.000000314 0.000000864 0.000000249 30 6 0.000000282 0.000000806 0.000000342 31 6 0.000000277 0.000000553 0.000000380 32 1 0.000000253 -0.000000362 0.000000573 33 1 0.000000322 0.000000301 0.000000512 34 1 -0.000000027 -0.000000032 -0.000000059 35 1 0.000000050 0.000000432 0.000000006 36 1 -0.000000176 -0.000000303 -0.000000267 37 1 -0.000000250 -0.000000615 -0.000000285 38 1 -0.000000320 -0.000001006 -0.000000428 39 1 -0.000000364 -0.000000755 -0.000000488 40 1 -0.000000256 -0.000000372 -0.000000380 41 1 0.000000063 0.000000368 0.000000033 42 1 0.000000299 0.000000999 0.000000365 43 1 0.000000318 0.000000952 0.000000409 44 1 0.000000245 0.000000220 0.000000335 45 1 0.000000130 -0.000000020 0.000000186 46 1 -0.000000149 0.000000359 -0.000000340 47 1 -0.000000149 0.000000468 -0.000000364 48 1 -0.000000030 0.000000606 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000417 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 0.000000070 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.14D-11 DEPred=-1.82D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.10730502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.654689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927247 6.670271 2 9 0 -1.999780 10.813993 2.821648 3 9 0 2.357982 9.390868 -0.063537 4 8 0 1.085909 8.421953 4.459198 5 7 0 1.126923 11.192007 5.092792 6 7 0 2.131401 10.913695 5.954351 7 7 0 2.718917 12.602293 4.577005 8 7 0 -0.490007 7.382039 6.489535 9 7 0 3.765251 4.253772 11.995098 10 6 0 3.058269 11.782561 5.605697 11 6 0 1.499068 12.197936 4.282334 12 6 0 -0.103090 10.428070 5.111496 13 6 0 -0.055683 9.191851 4.174607 14 6 0 -1.349057 8.335758 4.370748 15 6 0 -1.361825 7.112872 3.442859 16 6 0 -1.474884 7.878243 5.800911 17 6 0 -2.192351 7.232019 8.032914 18 6 0 -0.872893 7.015626 7.765422 19 6 0 2.983654 4.723239 11.282516 20 6 0 0.122261 6.433586 8.683379 21 6 0 -0.113969 6.374927 10.060928 22 6 0 0.817840 5.813052 10.915498 23 6 0 2.013639 5.304243 10.400057 24 6 0 2.264826 5.365339 9.026993 25 6 0 1.323990 5.926384 8.180234 26 6 0 0.064274 9.651574 2.725018 27 6 0 1.173750 9.302382 1.959470 28 6 0 1.274968 9.743788 0.651899 29 6 0 0.308090 10.531843 0.054440 30 6 0 -0.803975 10.887750 0.806875 31 6 0 -0.902305 10.445333 2.112533 32 1 0 4.010769 11.832242 6.114291 33 1 0 0.857154 12.599581 3.511685 34 1 0 0.928655 7.988717 5.319974 35 1 0 -2.207874 8.968117 4.136646 36 1 0 -2.742477 7.007093 8.933750 37 1 0 -1.027085 6.786629 10.475318 38 1 0 0.628455 5.773518 11.981767 39 1 0 3.192766 4.971436 8.629088 40 1 0 1.513682 5.968958 7.115005 41 1 0 1.952159 8.688731 2.391537 42 1 0 0.426744 10.856160 -0.972139 43 1 0 -1.595482 11.502515 0.395468 44 1 0 -0.928327 11.083142 4.832850 45 1 0 -0.246555 10.104539 6.141777 46 1 0 -0.475979 6.499786 3.616242 47 1 0 -2.249471 6.504254 3.627343 48 1 0 -1.371546 7.421351 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475606 3.882945 5.598870 2.841887 0.000000 6 N 5.959734 5.185598 6.211709 3.088254 1.352301 7 N 7.659735 5.342790 5.654923 4.489525 2.188467 8 N 2.551626 5.245104 7.422208 2.772580 4.368204 9 N 9.343158 12.665870 13.182596 9.019002 10.136158 10 C 7.239538 5.854308 6.192803 4.061816 2.083728 11 C 6.630879 4.036191 5.244421 3.802634 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699381 3.806730 5.596520 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272220 17 C 1.718857 6.326524 9.535128 4.993433 5.945031 18 C 2.540488 6.335485 8.796188 4.092161 5.346436 19 C 8.188875 11.555007 12.284590 7.989968 9.143583 20 C 3.985441 7.619115 9.500132 4.767172 6.045182 21 C 4.700883 8.698779 10.849480 6.083535 7.030394 22 C 6.073392 9.922641 11.649550 6.968647 7.933007 23 C 6.759393 10.192996 11.238589 6.773080 7.976158 24 C 6.291683 9.294138 9.942398 5.621163 7.121995 25 C 4.977408 7.978133 9.001753 4.486720 6.107202 26 C 5.270907 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651700 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673413 29 C 7.831943 3.614321 2.348999 4.945557 5.146970 30 C 6.918259 2.344078 3.605030 4.794922 4.710629 31 C 5.604867 1.357647 4.059144 3.681562 3.682015 32 H 8.023407 6.928567 6.845259 4.787923 3.125689 33 H 6.819204 3.438975 5.032945 4.289835 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217451 35 H 2.844803 2.275913 6.218303 3.354302 4.120773 36 H 2.454510 7.238914 10.613587 6.056400 6.873042 37 H 4.424729 8.703129 11.371377 6.582760 7.281393 38 H 6.770795 10.780621 12.695110 7.988273 8.778751 39 H 7.115422 9.737780 9.787235 5.808003 7.447724 40 H 4.918457 7.365575 7.997110 3.640534 5.614194 41 H 6.570813 4.507722 2.585551 2.257606 3.774148 42 H 8.863668 4.503623 2.588884 5.988263 6.114445 43 H 7.352681 2.554187 4.505509 5.761390 5.438084 44 H 4.186806 2.294643 6.135000 3.358376 2.074481 45 H 3.531368 3.821044 6.767485 2.727201 2.041910 46 H 4.197090 4.643892 5.470873 2.616256 5.173629 47 H 3.436913 4.391508 6.571435 3.936282 5.960085 48 H 4.593319 3.476454 4.882473 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430665 6.419191 0.000000 9 N 9.138635 11.216984 7.629187 0.000000 10 C 1.317411 1.358429 5.721540 9.899845 0.000000 11 C 2.201082 1.318472 5.658711 11.301860 2.086848 12 C 2.437045 3.602312 3.365561 10.023472 3.474633 13 C 3.303873 4.414912 2.970344 10.007209 4.296102 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740773 6.933433 3.180369 10.373145 6.783885 16 C 4.716228 6.434483 1.300155 8.886155 5.985924 17 C 6.047313 8.056283 2.302716 7.749960 7.359879 18 C 5.244111 7.367358 1.381575 6.857869 6.545389 19 C 8.212029 10.349564 6.489084 1.157180 9.059022 20 C 5.617438 7.852253 2.467263 5.384278 6.834018 21 C 6.519668 8.768052 3.729682 4.825832 7.691208 22 C 7.235674 9.480738 4.874560 3.504871 8.297502 23 C 7.158500 9.363060 5.087010 2.591484 8.126854 24 C 6.343751 8.507766 4.253807 3.506637 7.315432 25 C 5.520845 7.713420 2.875409 4.828102 6.628029 26 C 4.036652 4.379924 4.430531 11.347594 4.669414 27 C 4.412766 4.486474 5.193967 11.529015 4.795589 28 C 5.497105 5.065817 6.539953 12.845620 5.645961 29 C 6.187021 5.527427 7.208930 13.926430 6.320145 30 C 5.925675 5.437307 6.684400 13.786364 6.224653 31 C 4.917551 4.882556 5.358349 12.561313 5.447616 32 H 2.097936 2.150607 6.340512 9.595695 1.080922 33 H 3.229944 2.145013 6.156718 12.250627 3.146001 34 H 3.225605 5.004211 1.936112 8.158024 4.360063 35 H 5.091035 6.137950 3.317046 10.938854 6.149103 36 H 6.920480 8.950660 3.344905 7.700854 8.217644 37 H 6.888240 9.090906 4.065641 5.629527 8.084718 38 H 8.062878 10.287502 5.831201 3.485584 9.092132 39 H 6.602359 8.652970 4.894028 3.488954 7.453214 40 H 5.116553 7.203830 2.530372 5.641519 6.201753 41 H 4.204312 4.547545 4.946231 10.732406 4.596313 42 H 7.133403 6.252683 8.281698 14.929380 7.145003 43 H 6.718449 6.108093 7.438954 14.691261 6.991589 44 H 3.263191 3.959251 4.078590 10.952980 4.120610 45 H 2.518836 4.181066 2.755396 9.197142 3.744997 46 H 5.634517 6.954928 3.005724 9.655974 6.660071 47 H 6.637031 7.922930 3.472515 10.548027 7.742513 48 H 6.093254 6.951984 4.187394 11.338413 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919094 2.561956 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481730 17 C 7.235589 4.807747 4.826263 3.916738 4.666109 18 C 6.679404 4.390979 4.277586 3.673322 4.351214 19 C 10.347833 8.952909 8.929078 8.921615 9.276516 20 C 7.381905 5.363304 5.288545 4.937795 5.488806 21 C 8.360710 6.397262 6.525889 6.143976 6.774994 22 C 9.231992 7.472145 7.590714 7.341202 7.891819 23 C 9.231161 7.661791 7.625734 7.539919 7.941505 24 C 8.353595 6.824177 6.600954 6.600314 6.883968 25 C 7.386246 5.631952 5.349002 5.240462 5.573516 26 C 3.311771 2.515201 1.525465 2.537184 2.999010 27 C 3.726360 3.582285 2.535855 3.621213 3.663815 28 C 4.387838 4.717551 3.805883 4.764231 4.654444 29 C 4.697806 5.074806 4.347838 5.118539 5.095033 30 C 4.370287 4.385465 3.844169 4.417123 4.637814 31 C 3.680523 3.103678 2.557369 3.122408 3.617489 32 H 3.130246 4.461069 5.222076 6.632727 7.633726 33 H 1.080404 2.863027 3.589619 4.877042 5.918833 34 H 4.372596 2.656766 1.930886 2.491874 3.088198 35 H 4.918778 2.740786 2.164121 1.091901 2.153851 36 H 8.159119 5.768801 5.885700 4.952570 5.662797 37 H 8.603298 6.548622 6.813785 6.306286 7.047976 38 H 10.065405 8.330705 8.550134 8.270624 8.869500 39 H 8.601464 7.280864 6.943106 7.076741 7.226826 40 H 6.842836 5.148950 4.636366 4.618220 4.802263 41 H 4.011848 3.827209 2.732014 3.865216 3.817211 42 H 5.528085 6.121650 5.430623 6.168658 6.058333 43 H 5.016730 5.061875 4.689567 5.088411 5.348846 44 H 2.727284 1.089852 2.184439 2.817565 4.228835 45 H 3.299551 1.089373 2.176967 2.735075 4.180677 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883349 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764736 10.297672 6.772066 27 C 4.878536 7.245948 6.567122 10.543411 7.385566 28 C 6.128154 8.532916 7.915705 11.880048 8.763039 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216301 7.963635 12.731315 9.095977 31 C 4.530114 6.858609 6.612028 11.486150 7.766586 32 H 6.769395 7.957503 7.055224 8.848923 7.132054 33 H 5.741950 7.651909 7.229655 11.266969 8.081212 34 H 2.453672 4.203963 3.189467 7.101991 3.792255 35 H 2.120112 4.265581 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639267 10.054105 9.632432 13.940125 10.624543 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392233 5.164234 5.014752 9.866618 6.127697 45 H 2.565419 3.951441 3.545407 8.112943 4.480140 46 H 2.769609 4.794694 4.199920 8.596333 5.102760 47 H 2.685559 4.465642 4.390919 9.442420 5.585124 48 H 3.436812 5.699335 5.407598 10.257421 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033579 7.932788 6.724828 27 C 8.709870 9.618344 9.377316 8.163372 7.079396 28 C 10.090005 11.000051 10.736936 9.502254 8.441019 29 C 10.843795 11.852823 11.716164 10.536996 9.395256 30 C 10.318875 11.426597 11.451797 10.367492 9.138370 31 C 8.964745 10.095005 10.179224 9.145863 7.886335 32 H 7.897575 8.335288 8.060465 7.304312 6.809262 33 H 9.087463 10.043654 10.099956 9.205130 8.157502 34 H 5.115469 6.004639 5.847293 4.733862 3.548322 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929030 4.246047 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272976 9.067201 8.694535 7.427783 6.444701 42 H 11.920671 12.919049 12.754171 11.554666 10.434255 43 H 11.041202 12.201031 12.310002 11.272538 10.010950 44 H 7.082603 8.235384 8.546616 7.776910 6.547523 45 H 5.411776 6.506782 6.803254 6.090280 4.907025 46 H 6.456053 7.444778 7.324457 6.170511 4.939505 47 H 6.779978 7.937466 8.092206 7.129672 5.816560 48 H 7.837409 8.941977 8.944484 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640684 5.631288 6.456313 7.219603 7.227897 33 H 3.152499 3.658022 4.063065 4.065656 3.606343 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760881 4.035742 4.987515 5.043780 4.091858 36 H 7.308863 8.321404 9.603042 10.028557 9.212132 37 H 8.334634 9.148353 10.513981 11.153655 10.504655 38 H 10.052115 10.639393 12.022767 12.845443 12.372770 39 H 8.157769 8.204714 9.491514 10.619043 10.590738 40 H 5.910536 6.148725 7.488529 8.492641 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032632 45 H 3.460641 4.489144 5.708234 6.127470 5.420823 46 H 3.319626 3.649801 4.730400 5.436789 5.220570 47 H 4.009143 4.725439 5.636445 5.960556 5.409209 48 H 2.672754 3.194922 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990296 4.953291 0.000000 35 H 2.825546 7.126416 4.792964 3.492464 0.000000 36 H 7.857272 8.765714 8.580912 5.244060 5.209954 37 H 9.128957 8.358034 9.264608 5.643359 6.806755 38 H 11.025917 9.087104 10.880705 7.026856 8.932868 39 H 9.444503 7.352822 9.477948 5.018009 8.082227 40 H 7.134399 6.450966 7.574966 2.764745 5.631656 41 H 3.363251 5.289465 4.212899 3.180146 4.519882 42 H 3.383837 8.000967 4.830057 6.932881 6.050257 43 H 2.132238 8.015217 4.114582 6.555060 4.560111 44 H 2.794209 5.157317 2.689425 3.641585 2.568126 45 H 4.096457 4.594619 3.789564 2.556009 3.026347 46 H 4.243846 7.403124 6.244651 2.663196 3.059891 47 H 4.431885 8.588537 6.842332 3.894755 2.516295 48 H 3.073289 7.889847 5.746785 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822778 10.110547 7.366440 5.468142 42 H 11.089901 12.235971 13.916811 11.595880 9.511471 43 H 9.717339 11.142981 13.115244 11.548801 9.243340 44 H 6.059925 7.092758 9.040060 8.291428 6.109543 45 H 4.859929 5.513377 7.323173 6.660659 4.598764 46 H 5.802608 6.887157 8.469312 6.397200 4.059787 47 H 5.352929 6.961949 8.866387 7.548836 5.158648 48 H 6.692606 8.111358 9.929701 8.104583 5.718511 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965370 4.506809 0.000000 45 H 4.571997 7.185128 6.065806 1.770810 0.000000 46 H 3.491022 6.391099 6.054251 4.763602 4.407403 47 H 4.894165 6.874333 5.987932 4.915779 4.826603 48 H 3.557146 5.135882 4.550699 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796402100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000040 0.000010 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000091 -0.000000149 2 9 0.000000217 0.000000610 0.000000300 3 9 0.000000137 0.000000698 0.000000201 4 8 -0.000000038 0.000000172 -0.000000024 5 7 0.000000387 0.000000289 0.000000450 6 7 0.000000218 -0.000000449 0.000000299 7 7 -0.000000012 0.000000109 0.000000691 8 7 -0.000000082 -0.000000106 -0.000000187 9 7 -0.000000463 -0.000001292 -0.000000585 10 6 0.000000302 -0.000000346 0.000000689 11 6 0.000000391 -0.000000030 0.000000329 12 6 0.000000154 0.000000232 0.000000359 13 6 0.000000136 0.000000048 0.000000109 14 6 -0.000000034 0.000000323 -0.000000092 15 6 -0.000000062 0.000000435 -0.000000262 16 6 -0.000000074 0.000000139 -0.000000129 17 6 -0.000000168 -0.000000168 -0.000000222 18 6 -0.000000156 -0.000000274 -0.000000292 19 6 -0.000000425 -0.000001123 -0.000000544 20 6 -0.000000244 -0.000000481 -0.000000301 21 6 -0.000000290 -0.000000673 -0.000000336 22 6 -0.000000402 -0.000000863 -0.000000400 23 6 -0.000000280 -0.000000939 -0.000000456 24 6 -0.000000276 -0.000000716 -0.000000456 25 6 -0.000000278 -0.000000476 -0.000000415 26 6 0.000000155 0.000000470 0.000000158 27 6 0.000000121 0.000000480 0.000000148 28 6 0.000000284 0.000000650 0.000000151 29 6 0.000000232 0.000000835 0.000000332 30 6 0.000000248 0.000000832 0.000000373 31 6 0.000000218 0.000000648 0.000000223 32 1 0.000000299 -0.000000407 0.000000604 33 1 0.000000439 0.000000208 0.000000742 34 1 -0.000000035 -0.000000051 -0.000000071 35 1 0.000000059 0.000000382 0.000000029 36 1 -0.000000193 -0.000000290 -0.000000310 37 1 -0.000000226 -0.000000701 -0.000000310 38 1 -0.000000357 -0.000001059 -0.000000411 39 1 -0.000000338 -0.000000705 -0.000000496 40 1 -0.000000232 -0.000000336 -0.000000376 41 1 0.000000078 0.000000328 0.000000064 42 1 0.000000322 0.000000988 0.000000357 43 1 0.000000353 0.000000938 0.000000434 44 1 0.000000185 0.000000174 0.000000391 45 1 0.000000092 -0.000000066 0.000000277 46 1 -0.000000120 0.000000347 -0.000000323 47 1 -0.000000121 0.000000507 -0.000000364 48 1 -0.000000033 0.000000620 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000417 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 0.000000043 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= 2.27D-12 DEPred=-4.65D-11 R=-4.88D-02 Trust test=-4.88D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.65919452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.60152. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 0.00000 -0.00000 0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 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2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A62 2.09967 0.00000 -0.00000 0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 -0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 -0.00000 0.00000 2.09185 A70 2.09004 -0.00000 -0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 -0.00000 0.00000 2.06198 A76 2.09841 -0.00000 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-0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.496178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927257 6.670275 2 9 0 -1.999770 10.814001 2.821657 3 9 0 2.357978 9.390856 -0.063540 4 8 0 1.085911 8.421942 4.459197 5 7 0 1.126931 11.192009 5.092779 6 7 0 2.131433 10.913691 5.954308 7 7 0 2.718899 12.602322 4.576980 8 7 0 -0.490008 7.382038 6.489539 9 7 0 3.765242 4.253765 11.995105 10 6 0 3.058284 11.782573 5.605648 11 6 0 1.499047 12.197957 4.282330 12 6 0 -0.103077 10.428064 5.111500 13 6 0 -0.055678 9.191846 4.174610 14 6 0 -1.349055 8.335759 4.370752 15 6 0 -1.361827 7.112871 3.442864 16 6 0 -1.474883 7.878246 5.800915 17 6 0 -2.192353 7.232027 8.032918 18 6 0 -0.872896 7.015626 7.765427 19 6 0 2.983647 4.723232 11.282522 20 6 0 0.122256 6.433584 8.683384 21 6 0 -0.113990 6.374890 10.060928 22 6 0 0.817817 5.813014 10.915499 23 6 0 2.013632 5.304237 10.400063 24 6 0 2.264836 5.365367 9.027003 25 6 0 1.324001 5.926414 8.180244 26 6 0 0.064278 9.651571 2.725021 27 6 0 1.173752 9.302375 1.959470 28 6 0 1.274968 9.743781 0.651899 29 6 0 0.308093 10.531841 0.054443 30 6 0 -0.803969 10.887753 0.806881 31 6 0 -0.902298 10.445335 2.112539 32 1 0 4.010796 11.832253 6.114220 33 1 0 0.857110 12.599610 3.511704 34 1 0 0.928657 7.988706 5.319973 35 1 0 -2.207869 8.968120 4.136649 36 1 0 -2.742480 7.007105 8.933754 37 1 0 -1.027119 6.786566 10.475316 38 1 0 0.628418 5.773453 11.981764 39 1 0 3.192788 4.971490 8.629102 40 1 0 1.513706 5.969013 7.115018 41 1 0 1.952158 8.688719 2.391534 42 1 0 0.426745 10.856159 -0.972136 43 1 0 -1.595474 11.502522 0.395477 44 1 0 -0.928321 11.083132 4.832868 45 1 0 -0.246524 10.104530 6.141783 46 1 0 -0.475985 6.499781 3.616250 47 1 0 -2.249478 6.504259 3.627347 48 1 0 -1.371545 7.421349 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475611 3.882929 5.598861 2.841897 0.000000 6 N 5.959759 5.185583 6.211670 3.088249 1.352301 7 N 7.659739 5.342759 5.654927 4.489554 2.188467 8 N 2.551626 5.245103 7.422211 2.772582 4.368216 9 N 9.343160 12.665867 13.182602 9.019004 10.136174 10 C 7.239557 5.854284 6.192772 4.061827 2.083728 11 C 6.630873 4.036163 5.244441 3.802663 1.344332 12 C 4.115619 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438095 3.848376 15 C 3.699381 3.806735 5.596520 2.956015 5.055245 16 C 1.735502 4.215464 7.167332 2.941680 4.272227 17 C 1.718857 6.326521 9.535129 4.993436 5.945042 18 C 2.540488 6.335483 8.796191 4.092164 5.346450 19 C 8.188876 11.555005 12.284596 7.989970 9.143599 20 C 3.985441 7.619113 9.500136 4.767175 6.045199 21 C 4.700882 8.698788 10.849495 6.083550 7.030436 22 C 6.073392 9.922648 11.649564 6.968660 7.933046 23 C 6.759394 10.192994 11.238595 6.773082 7.976175 24 C 6.291685 9.294126 9.942394 5.621153 7.121987 25 C 4.977411 7.978121 9.001747 4.486707 6.107191 26 C 5.270906 2.370839 3.620097 2.358620 3.018022 27 C 6.426839 3.619339 2.345802 2.651700 3.659308 28 C 7.588975 4.071502 1.345110 4.034664 4.673403 29 C 7.831940 3.614321 2.348999 4.945557 5.146955 30 C 6.918256 2.344078 3.605030 4.794922 4.710612 31 C 5.604864 1.357647 4.059144 3.681562 3.682000 32 H 8.023435 6.928542 6.845213 4.787930 3.125689 33 H 6.819184 3.438942 5.032999 4.289872 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217465 35 H 2.844802 2.275914 6.218300 3.354301 4.120772 36 H 2.454510 7.238909 10.613588 6.056402 6.873053 37 H 4.424727 8.703147 11.371398 6.582784 7.281454 38 H 6.770794 10.780633 12.695130 7.988292 8.778803 39 H 7.115425 9.737761 9.787223 5.807982 7.447698 40 H 4.918461 7.365553 7.997094 3.640503 5.614155 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863665 4.503623 2.588884 5.988262 6.114429 43 H 7.352677 2.554187 4.505509 5.761390 5.438065 44 H 4.186786 2.294646 6.135012 3.358377 2.074481 45 H 3.531379 3.821054 6.767481 2.727194 2.041911 46 H 4.197088 4.643898 5.470879 2.616254 5.173634 47 H 3.436914 4.391511 6.571434 3.936280 5.960086 48 H 4.593320 3.476461 4.882469 3.361001 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430688 6.419215 0.000000 9 N 9.138663 11.217032 7.629188 0.000000 10 C 1.317411 1.358429 5.721569 9.899894 0.000000 11 C 2.201082 1.318472 5.658726 11.301890 2.086848 12 C 2.437046 3.602312 3.365558 10.023466 3.474633 13 C 3.303866 4.414920 2.970345 10.007208 4.296102 14 C 4.611635 5.898672 2.477257 10.047361 5.729758 15 C 5.740771 6.933441 3.180369 10.373146 6.783887 16 C 4.716245 6.434494 1.300155 8.886156 5.985942 17 C 6.047346 8.056300 2.302716 7.749961 7.359911 18 C 5.244144 7.367384 1.381575 6.857870 6.545425 19 C 8.212059 10.349611 6.489084 1.157180 9.059071 20 C 5.617473 7.852288 2.467263 5.384279 6.834062 21 C 6.519736 8.768115 3.729686 4.825832 7.691286 22 C 7.235738 9.480803 4.874563 3.504871 8.297580 23 C 7.158532 9.363105 5.087010 2.591484 8.126903 24 C 6.343748 8.507784 4.253804 3.506638 7.315446 25 C 5.520840 7.713430 2.875405 4.828103 6.628038 26 C 4.036629 4.379919 4.430532 11.347594 4.669395 27 C 4.412735 4.486478 5.193969 11.529018 4.795567 28 C 5.497069 5.065812 6.539955 12.845624 5.645929 29 C 6.186985 5.527406 7.208931 13.926433 6.320108 30 C 5.925644 5.437277 6.684400 13.786364 6.224617 31 C 4.917527 4.882533 5.358349 12.561313 5.447589 32 H 2.097936 2.150607 6.340546 9.595759 1.080922 33 H 3.229944 2.145013 6.156727 12.250651 3.146001 34 H 3.225614 5.004243 1.936115 8.158026 4.360085 35 H 5.091039 6.137944 3.317046 10.938854 6.149103 36 H 6.920516 8.950675 3.344906 7.700857 8.217679 37 H 6.888333 9.090986 4.065649 5.629526 8.084817 38 H 8.062960 10.287584 5.831206 3.485584 9.092229 39 H 6.602329 8.652968 4.894023 3.488955 7.453202 40 H 5.116510 7.203812 2.530363 5.641519 6.201725 41 H 4.204283 4.547565 4.946234 10.732411 4.596300 42 H 7.133365 6.252659 8.281699 14.929384 7.144962 43 H 6.718420 6.108055 7.438954 14.691260 6.991550 44 H 3.263194 3.959246 4.078575 10.952964 4.120610 45 H 2.518843 4.181065 2.755392 9.197125 3.745000 46 H 5.634514 6.954947 3.005722 9.655973 6.660079 47 H 6.637033 7.922937 3.472516 10.548030 7.742519 48 H 6.093242 6.951985 4.187393 11.338411 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799591 2.545370 1.563388 0.000000 15 C 5.894692 3.919095 2.561955 1.535120 0.000000 16 C 5.459877 2.976360 2.526769 1.506824 2.481730 17 C 7.235593 4.807745 4.826263 3.916738 4.666108 18 C 6.679418 4.390977 4.277586 3.673322 4.351213 19 C 10.347862 8.952904 8.929078 8.921615 9.276516 20 C 7.381925 5.363301 5.288546 4.937795 5.488805 21 C 8.360753 6.397279 6.525901 6.143980 6.774990 22 C 9.232037 7.472157 7.590724 7.341205 7.891815 23 C 9.231188 7.661785 7.625734 7.539919 7.941505 24 C 8.353600 6.824153 6.600943 6.600311 6.883971 25 C 7.386246 5.631926 5.348988 5.240458 5.573520 26 C 3.311775 2.515201 1.525465 2.537184 2.999012 27 C 3.726378 3.582285 2.535855 3.621213 3.663816 28 C 4.387849 4.717552 3.805882 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095035 30 C 4.370270 4.385466 3.844169 4.417122 4.637817 31 C 3.680507 3.103679 2.557369 3.122408 3.617492 32 H 3.130246 4.461070 5.222073 6.632733 7.633727 33 H 1.080404 2.863026 3.589635 4.877043 5.918845 34 H 4.372623 2.656765 1.930886 2.491874 3.088195 35 H 4.918769 2.740789 2.164122 1.091901 2.153851 36 H 8.159120 5.768798 5.885699 4.952570 5.662796 37 H 8.603357 6.548655 6.813808 6.306294 7.047971 38 H 10.065462 8.330727 8.550150 8.270630 8.869494 39 H 8.601454 7.280827 6.943086 7.076735 7.226832 40 H 6.842812 5.148904 4.636338 4.618212 4.802273 41 H 4.011878 3.827209 2.732014 3.865215 3.817210 42 H 5.528080 6.121651 5.430623 6.168657 6.058335 43 H 5.016704 5.061876 4.689567 5.088411 5.348850 44 H 2.727277 1.089852 2.184438 2.817557 4.228830 45 H 3.299548 1.089373 2.176967 2.735083 4.180680 46 H 6.067423 4.219744 2.781302 2.168488 1.091173 47 H 6.848257 4.712323 3.512176 2.172051 1.091955 48 H 5.883353 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718031 3.027721 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933472 3.763016 2.452834 2.418638 25 C 4.159881 3.753807 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297673 6.772067 27 C 4.878536 7.245949 6.567124 10.543414 7.385569 28 C 6.128154 8.532916 7.915707 11.880052 8.763042 29 C 6.575904 8.988719 8.556738 12.921621 9.554521 30 C 5.869211 8.216298 7.963635 12.731316 9.095978 31 C 4.530113 6.858606 6.612028 11.486149 7.766586 32 H 6.769417 7.957546 7.055269 8.848987 7.132109 33 H 5.741947 7.651898 7.229658 11.266992 8.081223 34 H 2.453674 4.203967 3.189470 7.101992 3.792258 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821025 2.742538 2.723923 4.582049 2.157934 38 H 6.859805 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782024 4.021519 2.685945 4.591381 2.147494 41 H 4.901567 7.150114 6.297530 9.789725 6.929758 42 H 7.639266 10.054104 9.632433 13.940129 10.624545 43 H 6.509123 8.770628 8.658552 13.618182 9.865806 44 H 3.392217 5.164214 5.014736 9.866603 6.127682 45 H 2.565424 3.951445 3.545404 8.112926 4.480132 46 H 2.769608 4.794691 4.199917 8.596332 5.102757 47 H 2.685561 4.465643 4.390920 9.442423 5.585125 48 H 3.436812 5.699335 5.407597 10.257419 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036414 9.076689 9.033580 7.932778 6.724817 27 C 8.709884 9.618357 9.377320 8.163364 7.079387 28 C 10.090018 11.000064 10.736940 9.502248 8.441012 29 C 10.843807 11.852835 11.716167 10.536988 9.395247 30 C 10.318885 11.426606 11.451797 10.367483 9.138360 31 C 8.964756 10.095014 10.179224 9.145853 7.886324 32 H 7.897669 8.335385 8.060528 7.304334 6.809278 33 H 9.087492 10.043685 10.099975 9.205134 8.157500 34 H 5.115484 6.004651 5.847295 4.733852 3.548309 35 H 6.797519 8.066120 8.394967 7.543241 6.170636 36 H 2.929023 4.246043 5.260268 5.270409 4.274568 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272991 9.067215 8.694540 7.427777 6.444693 42 H 11.920683 12.919060 12.754174 11.554659 10.434247 43 H 11.041212 12.201039 12.310001 11.272529 10.010940 44 H 7.082605 8.235384 8.546600 7.776879 6.547490 45 H 5.411791 6.506789 6.803240 6.090245 4.906988 46 H 6.456045 7.444771 7.324455 6.170514 4.939509 47 H 6.779971 7.937460 8.092208 7.129683 5.816573 48 H 7.837405 8.941973 8.944483 7.836975 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640660 5.631257 6.456270 7.219555 7.227855 33 H 3.152521 3.658067 4.063108 4.065679 3.606342 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308862 8.321405 9.603042 10.028556 9.212129 37 H 8.334656 9.148375 10.514003 11.153676 10.504674 38 H 10.052131 10.639411 12.022785 12.845460 12.372785 39 H 8.157751 8.204698 9.491500 10.619028 10.590721 40 H 5.910512 6.148704 7.488510 8.492622 8.328158 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980731 4.912112 4.966486 4.032642 45 H 3.460641 4.489141 5.708231 6.127471 5.420827 46 H 3.319631 3.649806 4.730407 5.436796 5.220577 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194918 3.929405 4.240290 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486562 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435657 4.990317 4.953321 0.000000 35 H 2.825544 7.126419 4.792950 3.492464 0.000000 36 H 7.857269 8.765761 8.580896 5.244064 5.209953 37 H 9.128977 8.358153 9.264648 5.643383 6.806765 38 H 11.025932 9.087223 10.880746 7.026873 8.932875 39 H 9.444486 7.352812 9.477941 5.017989 8.082220 40 H 7.134377 6.450942 7.574947 2.764712 5.631648 41 H 3.363251 5.289441 4.212954 3.180145 4.519880 42 H 3.383837 8.000914 4.830078 6.932881 6.050253 43 H 2.132238 8.015173 4.114564 6.555059 4.560109 44 H 2.794217 5.157317 2.689413 3.641581 2.568119 45 H 4.096461 4.594623 3.789558 2.556000 3.026362 46 H 4.243853 7.403129 6.244676 2.663192 3.059891 47 H 4.431887 8.588544 6.842336 3.894754 2.516293 48 H 3.073294 7.889836 5.746798 3.763164 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709057 2.456947 0.000000 39 H 6.282033 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822801 10.110567 7.366424 5.468121 42 H 11.089899 12.235991 13.916828 11.595865 9.511454 43 H 9.717334 11.143000 13.115258 11.548784 9.243320 44 H 6.059904 7.092776 9.040069 8.291387 6.109494 45 H 4.859932 5.513413 7.323191 6.660610 4.598707 46 H 5.802606 6.887147 8.469303 6.397207 4.059799 47 H 5.352930 6.961935 8.866377 7.548853 5.158671 48 H 6.692606 8.111354 9.929697 8.104585 5.718515 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471072 5.965383 4.506819 0.000000 45 H 4.571990 7.185130 6.065813 1.770810 0.000000 46 H 3.491025 6.391106 6.054259 4.763598 4.407402 47 H 4.894164 6.874333 5.987933 4.915771 4.826610 48 H 3.557140 5.135884 4.550705 4.420696 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793596666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000034 -0.000001 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000025 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2350 1320. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000217 0.000000084 -0.000000176 2 9 0.000000212 0.000000591 0.000000310 3 9 0.000000201 0.000000689 0.000000159 4 8 0.000000020 0.000000112 0.000000033 5 7 0.000000309 -0.000000065 0.000000606 6 7 -0.000000114 0.000000126 0.000000378 7 7 0.000000616 0.000000025 0.000000538 8 7 -0.000000153 -0.000000010 -0.000000020 9 7 -0.000000447 -0.000001302 -0.000000578 10 6 0.000000294 -0.000000389 0.000000750 11 6 0.000000076 -0.000000283 0.000000505 12 6 0.000000322 0.000000231 0.000000298 13 6 0.000000073 0.000000229 0.000000095 14 6 0.000000041 0.000000349 -0.000000097 15 6 -0.000000108 0.000000428 -0.000000275 16 6 0.000000040 0.000000013 -0.000000065 17 6 -0.000000080 -0.000000292 -0.000000251 18 6 -0.000000078 -0.000000215 -0.000000403 19 6 -0.000000401 -0.000001128 -0.000000528 20 6 -0.000000268 -0.000000475 -0.000000346 21 6 -0.000000230 -0.000000551 -0.000000402 22 6 -0.000000341 -0.000000817 -0.000000336 23 6 -0.000000359 -0.000000902 -0.000000447 24 6 -0.000000353 -0.000000741 -0.000000582 25 6 -0.000000333 -0.000000605 -0.000000396 26 6 0.000000112 0.000000421 0.000000102 27 6 0.000000075 0.000000498 0.000000170 28 6 0.000000191 0.000000674 0.000000221 29 6 0.000000265 0.000000837 0.000000295 30 6 0.000000251 0.000000828 0.000000360 31 6 0.000000283 0.000000574 0.000000277 32 1 0.000000273 -0.000000360 0.000000600 33 1 0.000000412 0.000000269 0.000000568 34 1 -0.000000048 -0.000000002 -0.000000109 35 1 0.000000066 0.000000409 0.000000040 36 1 -0.000000211 -0.000000307 -0.000000287 37 1 -0.000000199 -0.000000620 -0.000000282 38 1 -0.000000314 -0.000000975 -0.000000401 39 1 -0.000000366 -0.000000794 -0.000000497 40 1 -0.000000266 -0.000000423 -0.000000333 41 1 0.000000068 0.000000354 0.000000054 42 1 0.000000320 0.000000995 0.000000356 43 1 0.000000328 0.000000941 0.000000428 44 1 0.000000252 0.000000208 0.000000401 45 1 0.000000055 -0.000000100 0.000000160 46 1 -0.000000116 0.000000356 -0.000000333 47 1 -0.000000117 0.000000502 -0.000000357 48 1 -0.000000034 0.000000613 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000113 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.36D-12 DEPred=-8.50D-12 R= 1.61D-01 Trust test= 1.61D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.87008126D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17539 0.82461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 0.00000 -0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 -0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 -0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 0.00000 1.93333 A36 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11014 -0.00000 0.00000 -0.00000 0.00000 2.11015 A44 2.24454 0.00000 -0.00000 0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 -0.00000 0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 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 0.000020 0.000004 NO Predicted change in Energy=-8.223756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927248 6.670271 2 9 0 -1.999779 10.813995 2.821650 3 9 0 2.357980 9.390865 -0.063538 4 8 0 1.085909 8.421952 4.459198 5 7 0 1.126925 11.192007 5.092789 6 7 0 2.131407 10.913694 5.954343 7 7 0 2.718914 12.602299 4.577001 8 7 0 -0.490007 7.382040 6.489536 9 7 0 3.765249 4.253770 11.995099 10 6 0 3.058272 11.782564 5.605689 11 6 0 1.499066 12.197938 4.282331 12 6 0 -0.103087 10.428070 5.111496 13 6 0 -0.055683 9.191851 4.174608 14 6 0 -1.349056 8.335759 4.370749 15 6 0 -1.361825 7.112872 3.442860 16 6 0 -1.474884 7.878244 5.800912 17 6 0 -2.192351 7.232020 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983653 4.723237 11.282517 20 6 0 0.122260 6.433586 8.683380 21 6 0 -0.113973 6.374919 10.060928 22 6 0 0.817835 5.813043 10.915498 23 6 0 2.013638 5.304241 10.400059 24 6 0 2.264829 5.365346 9.026995 25 6 0 1.323993 5.926391 8.180236 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173750 9.302381 1.959469 28 6 0 1.274967 9.743786 0.651899 29 6 0 0.308090 10.531842 0.054440 30 6 0 -0.803974 10.887751 0.806876 31 6 0 -0.902304 10.445333 2.112534 32 1 0 4.010773 11.832245 6.114281 33 1 0 0.857148 12.599583 3.511685 34 1 0 0.928656 7.988715 5.319974 35 1 0 -2.207873 8.968118 4.136647 36 1 0 -2.742478 7.007094 8.933750 37 1 0 -1.027092 6.786615 10.475318 38 1 0 0.628447 5.773503 11.981766 39 1 0 3.192771 4.971449 8.629091 40 1 0 1.513688 5.968971 7.115008 41 1 0 1.952158 8.688728 2.391536 42 1 0 0.426744 10.856159 -0.972139 43 1 0 -1.595480 11.502516 0.395469 44 1 0 -0.928325 11.083141 4.832853 45 1 0 -0.246549 10.104538 6.141778 46 1 0 -0.475980 6.499786 3.616244 47 1 0 -2.249472 6.504255 3.627345 48 1 0 -1.371546 7.421351 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475608 3.882943 5.598868 2.841888 0.000000 6 N 5.959739 5.185596 6.211702 3.088253 1.352301 7 N 7.659737 5.342785 5.654926 4.489531 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368206 9 N 9.343159 12.665870 13.182598 9.019003 10.136162 10 C 7.239542 5.854304 6.192800 4.061819 2.083728 11 C 6.630879 4.036186 5.244422 3.802637 1.344331 12 C 4.115622 2.998295 5.823541 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699380 3.806731 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272221 17 C 1.718857 6.326525 9.535128 4.993434 5.945035 18 C 2.540488 6.335486 8.796189 4.092162 5.346439 19 C 8.188875 11.555008 12.284591 7.989969 9.143586 20 C 3.985441 7.619115 9.500133 4.767173 6.045186 21 C 4.700883 8.698782 10.849484 6.083539 7.030404 22 C 6.073392 9.922643 11.649553 6.968650 7.933016 23 C 6.759393 10.192996 11.238590 6.773081 7.976162 24 C 6.291684 9.294136 9.942397 5.621162 7.121993 25 C 4.977409 7.978131 9.001751 4.486717 6.107199 26 C 5.270907 2.370839 3.620097 2.358620 3.018030 27 C 6.426840 3.619339 2.345802 2.651700 3.659313 28 C 7.588977 4.071502 1.345110 4.034664 4.673411 29 C 7.831943 3.614321 2.348999 4.945557 5.146967 30 C 6.918259 2.344078 3.605030 4.794922 4.710626 31 C 5.604867 1.357647 4.059144 3.681562 3.682012 32 H 8.023412 6.928563 6.845255 4.787926 3.125689 33 H 6.819202 3.438969 5.032951 4.289839 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217453 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238914 10.613587 6.056401 6.873046 37 H 4.424729 8.703134 11.371382 6.582766 7.281407 38 H 6.770795 10.780624 12.695115 7.988278 8.778763 39 H 7.115422 9.737777 9.787232 5.807999 7.447718 40 H 4.918458 7.365571 7.997106 3.640527 5.614184 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863668 4.503623 2.588884 5.988263 6.114442 43 H 7.352681 2.554187 4.505509 5.761390 5.438081 44 H 4.186804 2.294644 6.135002 3.358376 2.074482 45 H 3.531372 3.821046 6.767485 2.727200 2.041911 46 H 4.197089 4.643893 5.470874 2.616255 5.173629 47 H 3.436912 4.391509 6.571434 3.936281 5.960085 48 H 4.593318 3.476455 4.882472 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430668 6.419195 0.000000 9 N 9.138641 11.216993 7.629188 0.000000 10 C 1.317411 1.358429 5.721545 9.899854 0.000000 11 C 2.201082 1.318472 5.658713 11.301866 2.086848 12 C 2.437045 3.602312 3.365560 10.023472 3.474633 13 C 3.303871 4.414914 2.970344 10.007210 4.296103 14 C 4.611632 5.898668 2.477257 10.047361 5.729754 15 C 5.740773 6.933435 3.180370 10.373145 6.783886 16 C 4.716231 6.434485 1.300155 8.886155 5.985927 17 C 6.047319 8.056287 2.302716 7.749960 7.359885 18 C 5.244117 7.367363 1.381575 6.857869 6.545396 19 C 8.212035 10.349572 6.489084 1.157180 9.059031 20 C 5.617445 7.852260 2.467263 5.384278 6.834026 21 C 6.519682 8.768065 3.729683 4.825832 7.691223 22 C 7.235687 9.480751 4.874561 3.504871 8.297518 23 C 7.158506 9.363069 5.087010 2.591484 8.126863 24 C 6.343749 8.507769 4.253807 3.506638 7.315434 25 C 5.520843 7.713420 2.875409 4.828103 6.628029 26 C 4.036648 4.379924 4.430531 11.347594 4.669412 27 C 4.412761 4.486476 5.193968 11.529016 4.795587 28 C 5.497099 5.065818 6.539953 12.845621 5.645957 29 C 6.187015 5.527425 7.208930 13.926431 6.320140 30 C 5.925669 5.437303 6.684400 13.786364 6.224648 31 C 4.917547 4.882553 5.358349 12.561314 5.447613 32 H 2.097936 2.150607 6.340518 9.595707 1.080922 33 H 3.229944 2.145012 6.156719 12.250631 3.146001 34 H 3.225606 5.004217 1.936113 8.158025 4.360067 35 H 5.091035 6.137949 3.317046 10.938854 6.149103 36 H 6.920487 8.950664 3.344906 7.700854 8.217652 37 H 6.888259 9.090923 4.065643 5.629527 8.084738 38 H 8.062895 10.287519 5.831202 3.485584 9.092151 39 H 6.602352 8.652968 4.894027 3.488955 7.453210 40 H 5.116542 7.203825 2.530370 5.641519 6.201745 41 H 4.204307 4.547550 4.946231 10.732408 4.596313 42 H 7.133397 6.252680 8.281699 14.929382 7.144998 43 H 6.718444 6.108087 7.438955 14.691261 6.991583 44 H 3.263191 3.959250 4.078587 10.952978 4.120610 45 H 2.518837 4.181065 2.755395 9.197140 3.744997 46 H 5.634515 6.954931 3.005724 9.655974 6.660073 47 H 6.637031 7.922932 3.472515 10.548027 7.742515 48 H 6.093252 6.951985 4.187394 11.338413 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481731 17 C 7.235591 4.807748 4.826264 3.916738 4.666108 18 C 6.679407 4.390980 4.277586 3.673322 4.351214 19 C 10.347838 8.952909 8.929079 8.921615 9.276516 20 C 7.381909 5.363305 5.288546 4.937795 5.488806 21 C 8.360719 6.397267 6.525892 6.143977 6.774993 22 C 9.232002 7.472149 7.590717 7.341202 7.891818 23 C 9.231166 7.661790 7.625735 7.539919 7.941505 24 C 8.353594 6.824172 6.600952 6.600314 6.883968 25 C 7.386245 5.631947 5.348999 5.240461 5.573516 26 C 3.311770 2.515201 1.525466 2.537184 2.999010 27 C 3.726361 3.582285 2.535855 3.621213 3.663815 28 C 4.387837 4.717551 3.805883 4.764231 4.654444 29 C 4.697803 5.074806 4.347838 5.118539 5.095034 30 C 4.370283 4.385465 3.844169 4.417123 4.637814 31 C 3.680519 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589620 4.877041 5.918833 34 H 4.372599 2.656766 1.930886 2.491874 3.088197 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159121 5.768802 5.885700 4.952570 5.662796 37 H 8.603312 6.548630 6.813791 6.306288 7.047975 38 H 10.065418 8.330711 8.550138 8.270626 8.869498 39 H 8.601459 7.280856 6.943102 7.076740 7.226827 40 H 6.842828 5.148940 4.636360 4.618219 4.802265 41 H 4.011851 3.827209 2.732014 3.865215 3.817210 42 H 5.528083 6.121650 5.430623 6.168658 6.058333 43 H 5.016724 5.061875 4.689567 5.088411 5.348847 44 H 2.727284 1.089852 2.184439 2.817564 4.228834 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254627 5.764737 10.297673 6.772066 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915706 11.880050 8.763039 29 C 6.575905 8.988720 8.556738 12.921619 9.554520 30 C 5.869212 8.216301 7.963635 12.731316 9.095978 31 C 4.530114 6.858609 6.612028 11.486150 7.766587 32 H 6.769399 7.957511 7.055232 8.848935 7.132064 33 H 5.741949 7.651909 7.229655 11.266974 8.081214 34 H 2.453672 4.203964 3.189468 7.101992 3.792256 35 H 2.120113 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671892 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021514 2.685944 4.591382 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929754 42 H 7.639267 10.054106 9.632432 13.940127 10.624543 43 H 6.509125 8.770631 8.658553 13.618183 9.865807 44 H 3.392231 5.164232 5.014750 9.866617 6.127695 45 H 2.565420 3.951443 3.545407 8.112941 4.480140 46 H 2.769609 4.794693 4.199920 8.596333 5.102759 47 H 2.685559 4.465641 4.390919 9.442420 5.585123 48 H 3.436812 5.699334 5.407597 10.257421 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036405 9.076681 9.033579 7.932786 6.724825 27 C 8.709873 9.618348 9.377317 8.163370 7.079394 28 C 10.090008 11.000054 10.736937 9.502252 8.441018 29 C 10.843798 11.852826 11.716165 10.536994 9.395254 30 C 10.318877 11.426599 11.451798 10.367491 9.138368 31 C 8.964748 10.095008 10.179225 9.145861 7.886333 32 H 7.897593 8.335307 8.060477 7.304315 6.809264 33 H 9.087470 10.043661 10.099959 9.205129 8.157500 34 H 5.115472 6.004642 5.847294 4.733860 3.548320 35 H 6.797514 8.066116 8.394967 7.543244 6.170639 36 H 2.929029 4.246047 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272979 9.067204 8.694536 7.427782 6.444699 42 H 11.920674 12.919052 12.754172 11.554664 10.434254 43 H 11.041205 12.201033 12.310002 11.272537 10.010949 44 H 7.082605 8.235386 8.546614 7.776904 6.547517 45 H 5.411781 6.506785 6.803253 6.090274 4.907018 46 H 6.456051 7.444776 7.324457 6.170512 4.939505 47 H 6.779976 7.937464 8.092206 7.129674 5.816563 48 H 7.837408 8.941976 8.944484 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631285 6.456308 7.219597 7.227891 33 H 3.152500 3.658026 4.063069 4.065656 3.606340 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308863 8.321405 9.603042 10.028557 9.212132 37 H 8.334640 9.148359 10.513986 11.153660 10.504659 38 H 10.052119 10.639397 12.022772 12.845448 12.372774 39 H 8.157765 8.204711 9.491511 10.619040 10.590734 40 H 5.910531 6.148720 7.488525 8.492637 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912103 4.966476 4.032634 45 H 3.460641 4.489144 5.708233 6.127471 5.420823 46 H 3.319627 3.649801 4.730401 5.436790 5.220571 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194921 3.929407 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990300 4.953295 0.000000 35 H 2.825546 7.126417 4.792961 3.492464 0.000000 36 H 7.857272 8.765723 8.580911 5.244061 5.209954 37 H 9.128962 8.358057 9.264618 5.643365 6.806758 38 H 11.025922 9.087127 10.880715 7.026860 8.932870 39 H 9.444500 7.352818 9.477944 5.018005 8.082226 40 H 7.134395 6.450960 7.574959 2.764738 5.631654 41 H 3.363251 5.289464 4.212905 3.180145 4.519881 42 H 3.383837 8.000960 4.830057 6.932881 6.050256 43 H 2.132238 8.015211 4.114577 6.555060 4.560111 44 H 2.794211 5.157316 2.689424 3.641584 2.568126 45 H 4.096458 4.594619 3.789563 2.556007 3.026350 46 H 4.243847 7.403126 6.244653 2.663195 3.059891 47 H 4.431886 8.588539 6.842331 3.894754 2.516294 48 H 3.073290 7.889846 5.746785 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822783 10.110552 7.366436 5.468137 42 H 11.089901 12.235976 13.916815 11.595877 9.511467 43 H 9.717338 11.142986 13.115248 11.548798 9.243336 44 H 6.059923 7.092764 9.040064 8.291420 6.109533 45 H 4.859931 5.513387 7.323179 6.660650 4.598753 46 H 5.802607 6.887154 8.469310 6.397202 4.059790 47 H 5.352928 6.961945 8.866384 7.548839 5.158653 48 H 6.692605 8.111357 9.929700 8.104583 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065808 1.770810 0.000000 46 H 3.491021 6.391100 6.054253 4.763602 4.407403 47 H 4.894164 6.874333 5.987933 4.915778 4.826605 48 H 3.557144 5.135883 4.550701 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795420946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3129 1529. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000029 0.000000082 -0.000000142 2 9 0.000000249 0.000000598 0.000000310 3 9 0.000000170 0.000000691 0.000000175 4 8 0.000000032 0.000000110 -0.000000022 5 7 0.000000164 -0.000000159 0.000000209 6 7 0.000000239 -0.000000153 0.000000604 7 7 0.000000365 -0.000000222 0.000000587 8 7 -0.000000100 -0.000000111 -0.000000254 9 7 -0.000000468 -0.000001293 -0.000000594 10 6 0.000000293 -0.000000178 0.000000474 11 6 0.000000369 0.000000396 0.000000825 12 6 0.000000098 -0.000000009 0.000000227 13 6 0.000000055 0.000000203 0.000000121 14 6 0.000000014 0.000000298 -0.000000038 15 6 -0.000000079 0.000000450 -0.000000242 16 6 -0.000000106 0.000000122 -0.000000159 17 6 -0.000000185 -0.000000183 -0.000000267 18 6 -0.000000207 -0.000000255 -0.000000211 19 6 -0.000000463 -0.000001091 -0.000000581 20 6 -0.000000222 -0.000000488 -0.000000301 21 6 -0.000000251 -0.000000697 -0.000000308 22 6 -0.000000288 -0.000000921 -0.000000443 23 6 -0.000000368 -0.000000900 -0.000000449 24 6 -0.000000325 -0.000000698 -0.000000403 25 6 -0.000000216 -0.000000516 -0.000000387 26 6 0.000000126 0.000000452 0.000000179 27 6 0.000000165 0.000000466 0.000000110 28 6 0.000000176 0.000000683 0.000000203 29 6 0.000000264 0.000000838 0.000000317 30 6 0.000000312 0.000000807 0.000000330 31 6 0.000000180 0.000000641 0.000000272 32 1 0.000000230 -0.000000410 0.000000560 33 1 0.000000361 0.000000253 0.000000666 34 1 -0.000000045 -0.000000039 -0.000000061 35 1 0.000000060 0.000000406 0.000000022 36 1 -0.000000177 -0.000000287 -0.000000297 37 1 -0.000000249 -0.000000672 -0.000000298 38 1 -0.000000355 -0.000001043 -0.000000434 39 1 -0.000000348 -0.000000710 -0.000000500 40 1 -0.000000233 -0.000000337 -0.000000389 41 1 0.000000075 0.000000339 0.000000063 42 1 0.000000311 0.000000989 0.000000373 43 1 0.000000339 0.000000942 0.000000429 44 1 0.000000223 0.000000207 0.000000378 45 1 0.000000132 -0.000000053 0.000000252 46 1 -0.000000130 0.000000349 -0.000000332 47 1 -0.000000127 0.000000491 -0.000000367 48 1 -0.000000029 0.000000612 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 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= 1.36D-12 DEPred=-8.22D-11 R=-1.66D-02 Trust test=-1.66D-02 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.10675955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86285 0.13715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.055344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927249 6.670272 2 9 0 -1.999777 10.813996 2.821651 3 9 0 2.357979 9.390864 -0.063539 4 8 0 1.085910 8.421950 4.459197 5 7 0 1.126926 11.192008 5.092788 6 7 0 2.131411 10.913694 5.954339 7 7 0 2.718913 12.602301 4.576997 8 7 0 -0.490007 7.382039 6.489536 9 7 0 3.765248 4.253771 11.995101 10 6 0 3.058274 11.782564 5.605683 11 6 0 1.499063 12.197941 4.282332 12 6 0 -0.103086 10.428068 5.111497 13 6 0 -0.055682 9.191850 4.174608 14 6 0 -1.349056 8.335758 4.370749 15 6 0 -1.361825 7.112871 3.442861 16 6 0 -1.474884 7.878244 5.800913 17 6 0 -2.192351 7.232021 8.032915 18 6 0 -0.872893 7.015626 7.765424 19 6 0 2.983652 4.723237 11.282519 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113975 6.374916 10.060928 22 6 0 0.817833 5.813040 10.915499 23 6 0 2.013637 5.304241 10.400060 24 6 0 2.264829 5.365348 9.026996 25 6 0 1.323994 5.926394 8.180238 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173750 9.302380 1.959469 28 6 0 1.274967 9.743786 0.651898 29 6 0 0.308090 10.531843 0.054441 30 6 0 -0.803973 10.887752 0.806877 31 6 0 -0.902304 10.445334 2.112535 32 1 0 4.010777 11.832245 6.114270 33 1 0 0.857142 12.599588 3.511689 34 1 0 0.928656 7.988714 5.319973 35 1 0 -2.207872 8.968117 4.136647 36 1 0 -2.742478 7.007096 8.933751 37 1 0 -1.027096 6.786609 10.475318 38 1 0 0.628443 5.773497 11.981766 39 1 0 3.192773 4.971454 8.629093 40 1 0 1.513690 5.968975 7.115009 41 1 0 1.952158 8.688727 2.391535 42 1 0 0.426744 10.856161 -0.972138 43 1 0 -1.595480 11.502518 0.395471 44 1 0 -0.928325 11.083139 4.832856 45 1 0 -0.246545 10.104536 6.141779 46 1 0 -0.475980 6.499785 3.616244 47 1 0 -2.249472 6.504255 3.627345 48 1 0 -1.371545 7.421350 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475608 3.882941 5.598868 2.841890 0.000000 6 N 5.959742 5.185594 6.211699 3.088253 1.352301 7 N 7.659737 5.342781 5.654924 4.489533 2.188467 8 N 2.551626 5.245104 7.422209 2.772581 4.368208 9 N 9.343159 12.665870 13.182599 9.019003 10.136163 10 C 7.239544 5.854301 6.192795 4.061819 2.083728 11 C 6.630877 4.036183 5.244427 3.802642 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699381 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272222 17 C 1.718857 6.326524 9.535128 4.993434 5.945035 18 C 2.540488 6.335485 8.796189 4.092162 5.346440 19 C 8.188875 11.555007 12.284593 7.989970 9.143587 20 C 3.985441 7.619115 9.500134 4.767174 6.045188 21 C 4.700883 8.698782 10.849485 6.083540 7.030407 22 C 6.073392 9.922644 11.649555 6.968652 7.933019 23 C 6.759393 10.192996 11.238592 6.773081 7.976163 24 C 6.291684 9.294135 9.942398 5.621161 7.121993 25 C 4.977409 7.978130 9.001751 4.486717 6.107198 26 C 5.270907 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831942 3.614321 2.348999 4.945557 5.146966 30 C 6.918258 2.344078 3.605030 4.794922 4.710624 31 C 5.604867 1.357647 4.059144 3.681562 3.682011 32 H 8.023415 6.928560 6.845247 4.787925 3.125689 33 H 6.819199 3.438965 5.032959 4.289845 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217455 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238913 10.613587 6.056401 6.873046 37 H 4.424728 8.703135 11.371384 6.582768 7.281412 38 H 6.770795 10.780625 12.695117 7.988280 8.778767 39 H 7.115423 9.737775 9.787233 5.807997 7.447716 40 H 4.918459 7.365569 7.997106 3.640525 5.614182 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863667 4.503623 2.588884 5.988262 6.114440 43 H 7.352680 2.554187 4.505509 5.761390 5.438078 44 H 4.186800 2.294644 6.135004 3.358376 2.074481 45 H 3.531372 3.821047 6.767484 2.727199 2.041911 46 H 4.197089 4.643894 5.470875 2.616255 5.173630 47 H 3.436913 4.391510 6.571434 3.936281 5.960085 48 H 4.593319 3.476457 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430672 6.419198 0.000000 9 N 9.138644 11.216998 7.629188 0.000000 10 C 1.317411 1.358429 5.721549 9.899859 0.000000 11 C 2.201082 1.318472 5.658716 11.301869 2.086848 12 C 2.437046 3.602312 3.365560 10.023471 3.474633 13 C 3.303871 4.414914 2.970344 10.007209 4.296103 14 C 4.611633 5.898669 2.477257 10.047361 5.729755 15 C 5.740773 6.933435 3.180369 10.373146 6.783886 16 C 4.716233 6.434486 1.300155 8.886155 5.985929 17 C 6.047323 8.056289 2.302716 7.749960 7.359889 18 C 5.244121 7.367365 1.381575 6.857869 6.545400 19 C 8.212038 10.349577 6.489084 1.157180 9.059036 20 C 5.617449 7.852264 2.467263 5.384278 6.834031 21 C 6.519689 8.768072 3.729683 4.825832 7.691231 22 C 7.235693 9.480758 4.874561 3.504871 8.297526 23 C 7.158510 9.363074 5.087010 2.591484 8.126868 24 C 6.343750 8.507771 4.253806 3.506638 7.315436 25 C 5.520843 7.713422 2.875408 4.828102 6.628031 26 C 4.036646 4.379922 4.430531 11.347595 4.669409 27 C 4.412758 4.486475 5.193968 11.529017 4.795583 28 C 5.497096 5.065815 6.539954 12.845622 5.645952 29 C 6.187012 5.527420 7.208930 13.926432 6.320135 30 C 5.925666 5.437298 6.684401 13.786365 6.224643 31 C 4.917545 4.882549 5.358349 12.561314 5.447609 32 H 2.097936 2.150607 6.340522 9.595714 1.080922 33 H 3.229944 2.145012 6.156720 12.250634 3.146001 34 H 3.225609 5.004220 1.936114 8.158026 4.360069 35 H 5.091036 6.137948 3.317046 10.938854 6.149104 36 H 6.920491 8.950665 3.344906 7.700855 8.217655 37 H 6.888268 9.090931 4.065643 5.629527 8.084748 38 H 8.062903 10.287528 5.831203 3.485584 9.092162 39 H 6.602350 8.652968 4.894026 3.488954 7.453209 40 H 5.116540 7.203824 2.530369 5.641519 6.201744 41 H 4.204306 4.547551 4.946232 10.732409 4.596310 42 H 7.133393 6.252675 8.281699 14.929382 7.144992 43 H 6.718440 6.108082 7.438955 14.691261 6.991577 44 H 3.263192 3.959250 4.078585 10.952975 4.120610 45 H 2.518838 4.181066 2.755395 9.197137 3.744998 46 H 5.634516 6.954932 3.005723 9.655974 6.660073 47 H 6.637032 7.922932 3.472515 10.548028 7.742515 48 H 6.093251 6.951984 4.187394 11.338413 6.996030 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526769 1.506824 2.481730 17 C 7.235591 4.807747 4.826263 3.916738 4.666108 18 C 6.679408 4.390979 4.277586 3.673322 4.351214 19 C 10.347841 8.952908 8.929079 8.921615 9.276516 20 C 7.381911 5.363304 5.288546 4.937795 5.488805 21 C 8.360723 6.397267 6.525893 6.143977 6.774992 22 C 9.232006 7.472149 7.590717 7.341203 7.891818 23 C 9.231169 7.661789 7.625735 7.539919 7.941505 24 C 8.353596 6.824170 6.600951 6.600313 6.883969 25 C 7.386246 5.631945 5.348998 5.240461 5.573517 26 C 3.311772 2.515201 1.525466 2.537184 2.999011 27 C 3.726365 3.582285 2.535855 3.621213 3.663815 28 C 4.387840 4.717551 3.805883 4.764230 4.654445 29 C 4.697804 5.074806 4.347838 5.118539 5.095034 30 C 4.370281 4.385465 3.844169 4.417123 4.637815 31 C 3.680518 3.103679 2.557369 3.122408 3.617490 32 H 3.130246 4.461069 5.222075 6.632729 7.633726 33 H 1.080404 2.863027 3.589623 4.877042 5.918836 34 H 4.372603 2.656766 1.930886 2.491874 3.088196 35 H 4.918775 2.740787 2.164121 1.091901 2.153851 36 H 8.159120 5.768801 5.885700 4.952570 5.662796 37 H 8.603317 6.548633 6.813792 6.306288 7.047974 38 H 10.065423 8.330712 8.550139 8.270626 8.869498 39 H 8.601460 7.280853 6.943100 7.076740 7.226828 40 H 6.842828 5.148936 4.636357 4.618218 4.802266 41 H 4.011857 3.827209 2.732014 3.865215 3.817209 42 H 5.528083 6.121650 5.430623 6.168658 6.058334 43 H 5.016721 5.061875 4.689567 5.088412 5.348848 44 H 2.727283 1.089852 2.184439 2.817563 4.228834 45 H 3.299551 1.089373 2.176967 2.735078 4.180678 46 H 6.067409 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297673 6.772067 27 C 4.878536 7.245949 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880051 8.763040 29 C 6.575905 8.988720 8.556738 12.921620 9.554520 30 C 5.869212 8.216300 7.963635 12.731316 9.095978 31 C 4.530114 6.858608 6.612028 11.486150 7.766587 32 H 6.769402 7.957516 7.055237 8.848942 7.132070 33 H 5.741949 7.651906 7.229655 11.266976 8.081215 34 H 2.453673 4.203965 3.189468 7.101992 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782028 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929755 42 H 7.639267 10.054105 9.632433 13.940127 10.624544 43 H 6.509125 8.770630 8.658553 13.618183 9.865807 44 H 3.392228 5.164228 5.014748 9.866614 6.127693 45 H 2.565420 3.951443 3.545406 8.112938 4.480138 46 H 2.769609 4.794693 4.199919 8.596333 5.102759 47 H 2.685560 4.465642 4.390919 9.442420 5.585124 48 H 3.436812 5.699335 5.407597 10.257420 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033580 7.932786 6.724825 27 C 8.709875 9.618349 9.377318 8.163370 7.079394 28 C 10.090009 11.000056 10.736938 9.502253 8.441018 29 C 10.843799 11.852828 11.716166 10.536994 9.395254 30 C 10.318878 11.426600 11.451798 10.367490 9.138368 31 C 8.964749 10.095008 10.179225 9.145861 7.886332 32 H 7.897603 8.335317 8.060484 7.304318 6.809267 33 H 9.087472 10.043663 10.099961 9.205130 8.157501 34 H 5.115474 6.004643 5.847294 4.733859 3.548319 35 H 6.797515 8.066117 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067206 8.694538 7.427782 6.444699 42 H 11.920675 12.919053 12.754173 11.554665 10.434254 43 H 11.041206 12.201034 12.310002 11.272536 10.010948 44 H 7.082604 8.235384 8.546611 7.776901 6.547513 45 H 5.411781 6.506784 6.803250 6.090270 4.907014 46 H 6.456050 7.444776 7.324457 6.170512 4.939506 47 H 6.779976 7.937464 8.092206 7.129675 5.816564 48 H 7.837408 8.941976 8.944484 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631280 6.456301 7.219590 7.227885 33 H 3.152505 3.658034 4.063076 4.065661 3.606342 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308863 8.321405 9.603042 10.028557 9.212132 37 H 8.334641 9.148361 10.513988 11.153662 10.504661 38 H 10.052121 10.639399 12.022773 12.845449 12.372775 39 H 8.157764 8.204710 9.491511 10.619039 10.590733 40 H 5.910529 6.148719 7.488524 8.492636 8.328173 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319628 3.649802 4.730402 5.436792 5.220573 47 H 4.009143 4.725438 5.636445 5.960557 5.409210 48 H 2.672754 3.194920 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990302 4.953299 0.000000 35 H 2.825546 7.126418 4.792960 3.492464 0.000000 36 H 7.857271 8.765728 8.580908 5.244062 5.209953 37 H 9.128964 8.358070 9.264621 5.643367 6.806758 38 H 11.025922 9.087140 10.880718 7.026862 8.932870 39 H 9.444499 7.352818 9.477945 5.018003 8.082225 40 H 7.134393 6.450958 7.574959 2.764736 5.631654 41 H 3.363251 5.289459 4.212914 3.180145 4.519881 42 H 3.383837 8.000952 4.830062 6.932881 6.050256 43 H 2.132238 8.015205 4.114576 6.555060 4.560111 44 H 2.794212 5.157317 2.689422 3.641584 2.568125 45 H 4.096458 4.594620 3.789562 2.556006 3.026352 46 H 4.243849 7.403125 6.244658 2.663194 3.059891 47 H 4.431886 8.588539 6.842333 3.894754 2.516294 48 H 3.073291 7.889844 5.746788 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822785 10.110554 7.366436 5.468136 42 H 11.089901 12.235977 13.916817 11.595876 9.511466 43 H 9.717338 11.142987 13.115248 11.548797 9.243334 44 H 6.059919 7.092764 9.040063 8.291415 6.109529 45 H 4.859930 5.513389 7.323179 6.660644 4.598747 46 H 5.802607 6.887153 8.469309 6.397203 4.059791 47 H 5.352929 6.961944 8.866384 7.548841 5.158655 48 H 6.692606 8.111356 9.929700 8.104584 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770810 0.000000 46 H 3.491022 6.391101 6.054255 4.763601 4.407403 47 H 4.894164 6.874333 5.987934 4.915777 4.826605 48 H 3.557143 5.135883 4.550703 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794830811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000002 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 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 -0.000000017 0.000000042 -0.000000144 2 9 0.000000236 0.000000585 0.000000316 3 9 0.000000156 0.000000703 0.000000199 4 8 0.000000029 0.000000100 -0.000000002 5 7 0.000000015 0.000000230 0.000000437 6 7 0.000000407 -0.000000425 0.000000535 7 7 0.000000082 -0.000000078 0.000000852 8 7 -0.000000038 -0.000000062 -0.000000235 9 7 -0.000000528 -0.000001264 -0.000000659 10 6 0.000000248 -0.000000109 0.000000519 11 6 0.000000696 0.000000012 0.000000217 12 6 0.000000035 0.000000055 0.000000316 13 6 0.000000102 0.000000192 0.000000117 14 6 0.000000000 0.000000302 -0.000000040 15 6 -0.000000069 0.000000458 -0.000000253 16 6 -0.000000138 0.000000135 -0.000000172 17 6 -0.000000176 -0.000000184 -0.000000267 18 6 -0.000000237 -0.000000271 -0.000000172 19 6 -0.000000223 -0.000001234 -0.000000353 20 6 -0.000000224 -0.000000484 -0.000000297 21 6 -0.000000264 -0.000000651 -0.000000350 22 6 -0.000000413 -0.000000807 -0.000000384 23 6 -0.000000422 -0.000000865 -0.000000516 24 6 -0.000000312 -0.000000738 -0.000000560 25 6 -0.000000279 -0.000000512 -0.000000402 26 6 0.000000132 0.000000466 0.000000183 27 6 0.000000176 0.000000472 0.000000105 28 6 0.000000206 0.000000678 0.000000159 29 6 0.000000251 0.000000830 0.000000341 30 6 0.000000303 0.000000797 0.000000325 31 6 0.000000175 0.000000663 0.000000249 32 1 0.000000218 -0.000000403 0.000000613 33 1 0.000000380 0.000000203 0.000000651 34 1 -0.000000048 -0.000000027 -0.000000061 35 1 0.000000065 0.000000414 0.000000015 36 1 -0.000000177 -0.000000296 -0.000000309 37 1 -0.000000213 -0.000000654 -0.000000300 38 1 -0.000000327 -0.000001024 -0.000000401 39 1 -0.000000339 -0.000000755 -0.000000497 40 1 -0.000000248 -0.000000374 -0.000000387 41 1 0.000000079 0.000000345 0.000000071 42 1 0.000000313 0.000000986 0.000000370 43 1 0.000000340 0.000000933 0.000000430 44 1 0.000000216 0.000000215 0.000000363 45 1 0.000000114 -0.000000067 0.000000269 46 1 -0.000000123 0.000000350 -0.000000331 47 1 -0.000000125 0.000000499 -0.000000359 48 1 -0.000000032 0.000000618 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000063 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.73D-11 DEPred=-3.06D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.93302820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 D11 -3.13594 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11393 -0.00000 0.00000 -0.00000 -0.00000 -3.11394 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56988 -0.00000 0.00000 -0.00002 -0.00002 -1.56990 D15 2.57075 -0.00000 0.00000 -0.00002 -0.00002 2.57072 D16 0.53018 -0.00000 0.00000 -0.00002 -0.00002 0.53016 D17 1.53868 -0.00000 0.00000 -0.00003 -0.00003 1.53865 D18 -0.60388 -0.00000 0.00000 -0.00003 -0.00003 -0.60391 D19 -2.64444 -0.00000 0.00000 -0.00003 -0.00003 -2.64447 D20 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D21 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13436 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D24 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D25 3.13531 -0.00000 0.00000 -0.00000 -0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 0.00000 -0.00000 -0.00000 -3.12028 D28 0.01262 -0.00000 0.00000 -0.00000 -0.00000 0.01262 D29 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D30 0.91503 -0.00000 0.00000 -0.00002 -0.00002 0.91501 D31 3.03146 -0.00000 0.00000 -0.00002 -0.00002 3.03144 D32 -1.13341 -0.00000 0.00000 -0.00002 -0.00002 -1.13343 D33 3.04279 -0.00000 0.00000 -0.00002 -0.00002 3.04277 D34 -1.12397 -0.00000 0.00000 -0.00002 -0.00002 -1.12398 D35 0.99435 -0.00000 0.00000 -0.00002 -0.00002 0.99433 D36 -1.14984 -0.00000 0.00000 -0.00002 -0.00002 -1.14986 D37 0.96659 -0.00000 0.00000 -0.00002 -0.00002 0.96657 D38 3.08490 -0.00000 0.00000 -0.00002 -0.00002 3.08488 D39 -1.04973 -0.00000 0.00000 -0.00001 -0.00001 -1.04974 D40 1.08010 -0.00000 0.00000 -0.00001 -0.00001 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13786 D42 3.12194 -0.00000 0.00000 -0.00001 -0.00001 3.12194 D43 -1.03140 -0.00000 0.00000 -0.00001 -0.00001 -1.03141 D44 1.03382 -0.00000 0.00000 -0.00001 -0.00001 1.03381 D45 1.01216 0.00000 0.00000 -0.00000 -0.00000 1.01216 D46 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D47 -1.07596 -0.00000 0.00000 -0.00000 -0.00000 -1.07597 D48 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06556 D51 -1.05919 0.00000 0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 -0.00000 0.00000 -0.00000 -0.00000 -2.10837 D53 1.05006 -0.00000 0.00000 -0.00000 -0.00000 1.05006 D54 1.00148 -0.00000 0.00000 -0.00000 -0.00000 1.00148 D55 3.09619 -0.00000 0.00000 -0.00000 -0.00000 3.09619 D56 -1.09543 -0.00000 0.00000 -0.00000 -0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 -0.00000 -0.00000 -1.14260 D58 0.95211 0.00000 0.00000 -0.00000 -0.00000 0.95211 D59 3.04367 0.00000 0.00000 -0.00000 -0.00000 3.04367 D60 3.07801 -0.00000 0.00000 -0.00000 -0.00000 3.07801 D61 -1.11046 -0.00000 0.00000 -0.00000 -0.00000 -1.11046 D62 0.98110 -0.00000 0.00000 -0.00000 -0.00000 0.98109 D63 2.38360 -0.00000 0.00000 -0.00000 -0.00000 2.38359 D64 -0.78870 -0.00000 0.00000 -0.00000 -0.00000 -0.78871 D65 -1.74733 -0.00000 0.00000 -0.00000 -0.00000 -1.74734 D66 1.36355 -0.00000 0.00000 -0.00000 -0.00000 1.36355 D67 0.32285 -0.00000 0.00000 -0.00000 -0.00000 0.32284 D68 -2.84945 -0.00000 0.00000 -0.00000 -0.00000 -2.84945 D69 -0.01237 0.00000 0.00000 0.00000 0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D71 3.10626 -0.00000 0.00000 -0.00000 -0.00000 3.10626 D72 -0.02156 0.00000 0.00000 0.00000 0.00000 -0.02156 D73 2.84610 -0.00000 0.00000 -0.00004 -0.00004 2.84607 D74 -0.29784 -0.00000 0.00000 -0.00004 -0.00004 -0.29787 D75 -0.30994 -0.00000 0.00000 -0.00004 -0.00004 -0.30998 D76 2.82930 -0.00000 0.00000 -0.00004 -0.00004 2.82926 D77 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D78 -0.03136 -0.00000 0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01091 0.00000 0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 -0.00000 0.00000 -0.00000 -0.00000 3.11256 D81 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.018673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927249 6.670274 2 9 0 -1.999790 10.813982 2.821634 3 9 0 2.357992 9.390872 -0.063529 4 8 0 1.085907 8.421967 4.459205 5 7 0 1.126912 11.192012 5.092800 6 7 0 2.131367 10.913712 5.954391 7 7 0 2.718926 12.602280 4.577026 8 7 0 -0.490006 7.382042 6.489533 9 7 0 3.765259 4.253759 11.995080 10 6 0 3.058247 11.782568 5.605744 11 6 0 1.499085 12.197919 4.282328 12 6 0 -0.103105 10.428081 5.111489 13 6 0 -0.055689 9.191857 4.174607 14 6 0 -1.349059 8.335759 4.370748 15 6 0 -1.361821 7.112872 3.442860 16 6 0 -1.474885 7.878246 5.800911 17 6 0 -2.192347 7.232023 8.032916 18 6 0 -0.872890 7.015630 7.765422 19 6 0 2.983662 4.723229 11.282502 20 6 0 0.122265 6.433589 8.683376 21 6 0 -0.113947 6.374958 10.060928 22 6 0 0.817864 5.813079 10.915496 23 6 0 2.013645 5.304237 10.400047 24 6 0 2.264815 5.365306 9.026977 25 6 0 1.323978 5.926355 8.180223 26 6 0 0.064271 9.651575 2.725016 27 6 0 1.173753 9.302387 1.959473 28 6 0 1.274973 9.743789 0.651902 29 6 0 0.308094 10.531836 0.054436 30 6 0 -0.803977 10.887740 0.806865 31 6 0 -0.902310 10.445326 2.112525 32 1 0 4.010733 11.832256 6.114363 33 1 0 0.857193 12.599550 3.511652 34 1 0 0.928651 7.988729 5.319980 35 1 0 -2.207878 8.968114 4.136644 36 1 0 -2.742471 7.007096 8.933753 37 1 0 -1.027049 6.786685 10.475324 38 1 0 0.628492 5.773567 11.981768 39 1 0 3.192741 4.971378 8.629067 40 1 0 1.513656 5.968908 7.114990 41 1 0 1.952163 8.688741 2.391546 42 1 0 0.426749 10.856151 -0.972144 43 1 0 -1.595485 11.502499 0.395453 44 1 0 -0.928336 11.083154 4.832830 45 1 0 -0.246584 10.104555 6.141771 46 1 0 -0.475972 6.499791 3.616243 47 1 0 -2.249464 6.504250 3.627345 48 1 0 -1.371544 7.421350 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714315 5.416611 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475597 3.882959 5.598874 2.841879 0.000000 6 N 5.959707 5.185612 6.211744 3.088262 1.352301 7 N 7.659726 5.342817 5.654923 4.489504 2.188467 8 N 2.551626 5.245107 7.422204 2.772576 4.368198 9 N 9.343158 12.665877 13.182579 9.018997 10.136158 10 C 7.239515 5.854330 6.192836 4.061812 2.083728 11 C 6.630880 4.036215 5.244397 3.802606 1.344331 12 C 4.115618 2.998295 5.823539 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875227 2.438097 3.848373 15 C 3.699384 3.806724 5.596522 2.956021 5.055243 16 C 1.735502 4.215468 7.167332 2.941677 4.272215 17 C 1.718857 6.326529 9.535126 4.993428 5.945021 18 C 2.540487 6.335490 8.796183 4.092156 5.346427 19 C 8.188875 11.555014 12.284575 7.989963 9.143581 20 C 3.985441 7.619120 9.500123 4.767166 6.045175 21 C 4.700885 8.698778 10.849463 6.083519 7.030366 22 C 6.073394 9.922641 11.649531 6.968632 7.932983 23 C 6.759392 10.193002 11.238575 6.773074 7.976155 24 C 6.291681 9.294150 9.942393 5.621169 7.122014 25 C 4.977405 7.978146 9.001750 4.486728 6.107221 26 C 5.270908 2.370839 3.620097 2.358620 3.018038 27 C 6.426840 3.619339 2.345802 2.651701 3.659319 28 C 7.588979 4.071502 1.345110 4.034665 4.673420 29 C 7.831947 3.614321 2.348999 4.945557 5.146980 30 C 6.918263 2.344078 3.605030 4.794922 4.710642 31 C 5.604870 1.357647 4.059144 3.681562 3.682027 32 H 8.023376 6.928589 6.845310 4.787926 3.125689 33 H 6.819219 3.439002 5.032885 4.289798 2.133996 34 H 4.132129 4.774889 5.743796 0.976401 3.217443 35 H 2.844804 2.275913 6.218307 3.354302 4.120774 36 H 2.454511 7.238920 10.613585 6.056395 6.873032 37 H 4.424733 8.703121 11.371355 6.582736 7.281347 38 H 6.770799 10.780617 12.695087 7.988254 8.778715 39 H 7.115419 9.737797 9.787235 5.808017 7.447760 40 H 4.918452 7.365593 7.997117 3.640558 5.614236 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863672 4.503623 2.588884 5.988263 6.114456 43 H 7.352686 2.554187 4.505509 5.761390 5.438099 44 H 4.186818 2.294641 6.134989 3.358376 2.074483 45 H 3.531355 3.821037 6.767488 2.727208 2.041909 46 H 4.197093 4.643886 5.470871 2.616259 5.173625 47 H 3.436918 4.391503 6.571437 3.936284 5.960083 48 H 4.593322 3.476444 4.882478 3.361012 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430651 6.419175 0.000000 9 N 9.138627 11.216958 7.629187 0.000000 10 C 1.317411 1.358429 5.721522 9.899820 0.000000 11 C 2.201082 1.318472 5.658702 11.301849 2.086848 12 C 2.437045 3.602312 3.365568 10.023488 3.474633 13 C 3.303881 4.414908 2.970344 10.007210 4.296107 14 C 4.611630 5.898665 2.477256 10.047359 5.729752 15 C 5.740778 6.933428 3.180367 10.373136 6.783888 16 C 4.716213 6.434473 1.300156 8.886155 5.985909 17 C 6.047281 8.056267 2.302716 7.749960 7.359848 18 C 5.244086 7.367338 1.381575 6.857869 6.545361 19 C 8.212019 10.349538 6.489083 1.157180 9.058996 20 C 5.617415 7.852230 2.467263 5.384278 6.833988 21 C 6.519615 8.768004 3.729679 4.825833 7.691146 22 C 7.235628 9.480690 4.874558 3.504871 8.297444 23 C 7.158486 9.363035 5.087009 2.591484 8.126826 24 C 6.343769 8.507766 4.253808 3.506637 7.315437 25 C 5.520863 7.713422 2.875412 4.828102 6.628036 26 C 4.036674 4.379931 4.430530 11.347591 4.669435 27 C 4.412795 4.486472 5.193964 11.529005 4.795613 28 C 5.497138 5.065824 6.539950 12.845609 5.645994 29 C 6.187053 5.527447 7.208928 13.926422 6.320182 30 C 5.925701 5.437334 6.684400 13.786362 6.224687 31 C 4.917573 4.882578 5.358350 12.561314 5.447643 32 H 2.097935 2.150607 6.340490 9.595661 1.080922 33 H 3.229944 2.145012 6.156712 12.250617 3.146001 34 H 3.225605 5.004190 1.936107 8.158021 4.360052 35 H 5.091031 6.137955 3.317046 10.938854 6.149104 36 H 6.920444 8.950643 3.344905 7.700853 8.217610 37 H 6.888162 9.090841 4.065636 5.629529 8.084633 38 H 8.062816 10.287441 5.831198 3.485585 9.092056 39 H 6.602404 8.652988 4.894030 3.488954 7.453246 40 H 5.116605 7.203858 2.530377 5.641519 6.201793 41 H 4.204340 4.547531 4.946226 10.732393 4.596331 42 H 7.133436 6.252705 8.281696 14.929371 7.145043 43 H 6.718474 6.108127 7.438955 14.691261 6.991624 44 H 3.263187 3.959255 4.078606 10.953005 4.120609 45 H 2.518829 4.181065 2.755407 9.197170 3.744992 46 H 5.634523 6.954915 3.005721 9.655962 6.660071 47 H 6.637031 7.922927 3.472511 10.548014 7.742513 48 H 6.093266 6.951986 4.187392 11.338404 6.996043 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386050 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894675 3.919094 2.561956 1.535120 0.000000 16 C 5.459869 2.976364 2.526768 1.506824 2.481731 17 C 7.235586 4.807749 4.826262 3.916739 4.666110 18 C 6.679396 4.390985 4.277585 3.673321 4.351213 19 C 10.347821 8.952925 8.929079 8.921613 9.276508 20 C 7.381894 5.363313 5.288545 4.937794 5.488802 21 C 8.360680 6.397255 6.525879 6.143973 6.774993 22 C 9.231964 7.472142 7.590706 7.341198 7.891817 23 C 9.231149 7.661804 7.625735 7.539917 7.941497 24 C 8.353601 6.824205 6.600964 6.600314 6.883955 25 C 7.386255 5.631982 5.349013 5.240463 5.573503 26 C 3.311764 2.515200 1.525466 2.537185 2.999009 27 C 3.726338 3.582284 2.535855 3.621214 3.663816 28 C 4.387821 4.717550 3.805883 4.764232 4.654445 29 C 4.697804 5.074804 4.347838 5.118541 5.095032 30 C 4.370297 4.385464 3.844169 4.417123 4.637811 31 C 3.680533 3.103678 2.557369 3.122408 3.617485 32 H 3.130247 4.461069 5.222083 6.632726 7.633732 33 H 1.080404 2.863028 3.589600 4.877038 5.918817 34 H 4.372574 2.656770 1.930886 2.491874 3.088198 35 H 4.918784 2.740784 2.164121 1.091901 2.153851 36 H 8.159117 5.768803 5.885699 4.952571 5.662799 37 H 8.603255 6.548599 6.813767 6.306280 7.047980 38 H 10.065367 8.330694 8.550121 8.270620 8.869500 39 H 8.601483 7.280904 6.943123 7.076743 7.226809 40 H 6.842863 5.148995 4.636388 4.618223 4.802245 41 H 4.011816 3.827208 2.732014 3.865217 3.817213 42 H 5.528084 6.121648 5.430623 6.168660 6.058332 43 H 5.016749 5.061874 4.689567 5.088412 5.348842 44 H 2.727292 1.089853 2.184439 2.817571 4.228838 45 H 3.299554 1.089373 2.176968 2.735071 4.180675 46 H 6.067387 4.219745 2.781300 2.168487 1.091173 47 H 6.848247 4.712323 3.512176 2.172051 1.091955 48 H 5.883341 4.245269 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027729 2.501161 3.716938 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753799 2.486927 3.718360 1.398057 26 C 3.869733 6.254627 5.764735 10.297670 6.772064 27 C 4.878535 7.245947 6.567118 10.543402 7.385560 28 C 6.128154 8.532916 7.915702 11.880038 8.763033 29 C 6.575906 8.988722 8.556736 12.921612 9.554516 30 C 5.869214 8.216304 7.963636 12.731314 9.095977 31 C 4.530115 6.858611 6.612030 11.486151 7.766588 32 H 6.769377 7.957462 7.055187 8.848887 7.132014 33 H 5.741952 7.651919 7.229655 11.266961 8.081208 34 H 2.453668 4.203957 3.189460 7.101987 3.792249 35 H 2.120113 4.265582 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821016 2.742554 2.723922 4.582051 2.157934 38 H 6.859800 5.067313 4.644829 2.671892 3.401659 39 H 6.183452 5.870697 4.631868 2.673202 3.401299 40 H 3.782030 4.021506 2.685943 4.591382 2.147494 41 H 4.901564 7.150108 6.297521 9.789708 6.929745 42 H 7.639268 10.054107 9.632431 13.940117 10.624539 43 H 6.509127 8.770635 8.658555 13.618183 9.865809 44 H 3.392247 5.164251 5.014771 9.866643 6.127718 45 H 2.565417 3.951438 3.545414 8.112970 4.480157 46 H 2.769610 4.794696 4.199919 8.596322 5.102754 47 H 2.685559 4.465644 4.390916 9.442408 5.585118 48 H 3.436812 5.699336 5.407596 10.257412 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076668 9.033576 7.932793 6.724835 27 C 8.709856 9.618330 9.377308 8.163372 7.079398 28 C 10.089991 11.000036 10.736926 9.502252 8.441020 29 C 10.843784 11.852812 11.716158 10.536996 9.395259 30 C 10.318868 11.426590 11.451795 10.367497 9.138376 31 C 8.964739 10.095000 10.179225 9.145870 7.886344 32 H 7.897498 8.335214 8.060427 7.304314 6.809265 33 H 9.087446 10.043636 10.099948 9.205134 8.157510 34 H 5.115453 6.004625 5.847288 4.733868 3.548331 35 H 6.797511 8.066114 8.394967 7.543246 6.170643 36 H 2.929038 4.246052 5.260264 5.270396 4.274554 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272958 9.067182 8.694523 7.427781 6.444701 42 H 11.920660 12.919037 12.754164 11.554665 10.434257 43 H 11.041198 12.201026 12.310002 11.272545 10.010958 44 H 7.082610 8.235395 8.546639 7.776945 6.547559 45 H 5.411773 6.506786 6.803279 6.090323 4.907067 46 H 6.456052 7.444775 7.324447 6.170495 4.939489 47 H 6.779981 7.937465 8.092195 7.129652 5.816540 48 H 7.837408 8.941974 8.944476 7.836963 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640710 5.631324 6.456359 7.219651 7.227937 33 H 3.152472 3.657971 4.063014 4.065623 3.606335 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760883 4.035745 4.987519 5.043784 4.091861 36 H 7.308864 8.321403 9.603041 10.028560 9.212137 37 H 8.334617 9.148333 10.513962 11.153639 10.504642 38 H 10.052101 10.639373 12.022748 12.845428 12.372759 39 H 8.157781 8.204720 9.491518 10.619048 10.590747 40 H 5.910552 6.148737 7.488538 8.492651 8.328191 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980714 4.912090 4.966463 4.032622 45 H 3.460641 4.489147 5.708235 6.127469 5.420819 46 H 3.319622 3.649798 4.730397 5.436784 5.220564 47 H 4.009142 4.725440 5.636447 5.960557 5.409207 48 H 2.672753 3.194925 3.929410 4.240288 3.855372 31 32 33 34 35 31 C 0.000000 32 H 6.486624 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990289 4.953264 0.000000 35 H 2.825548 7.126417 4.792974 3.492462 0.000000 36 H 7.857276 8.765666 8.580927 5.244053 5.209956 37 H 9.128945 8.357931 9.264582 5.643336 6.806751 38 H 11.025908 9.087008 10.880680 7.026838 8.932866 39 H 9.444516 7.352857 9.477960 5.018024 8.082231 40 H 7.134415 6.451008 7.574985 2.764773 5.631660 41 H 3.363252 5.289496 4.212840 3.180145 4.519885 42 H 3.383837 8.001019 4.830025 6.932881 6.050261 43 H 2.132238 8.015258 4.114590 6.555060 4.560114 44 H 2.794201 5.157314 2.689438 3.641591 2.568131 45 H 4.096453 4.594612 3.789570 2.556020 3.026335 46 H 4.243841 7.403129 6.244624 2.663197 3.059891 47 H 4.431883 8.588538 6.842323 3.894754 2.516295 48 H 3.073284 7.889864 5.746766 3.763172 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709074 2.456949 0.000000 39 H 6.282016 4.950821 4.296450 0.000000 40 H 4.743453 4.291362 4.950475 2.471199 0.000000 41 H 8.226056 8.822754 10.110524 7.366444 5.468154 42 H 11.089904 12.235955 13.916795 11.595884 9.511479 43 H 9.717345 11.142971 13.115236 11.548812 9.243352 44 H 6.059943 7.092752 9.040063 8.291472 6.109591 45 H 4.859925 5.513354 7.323168 6.660714 4.598824 46 H 5.802610 6.887161 8.469311 6.397179 4.059764 47 H 5.352931 6.961960 8.866392 7.548809 5.158617 48 H 6.692607 8.111359 9.929700 8.104568 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471057 5.965358 4.506800 0.000000 45 H 4.572002 7.185127 6.065801 1.770810 0.000000 46 H 3.491021 6.391093 6.054245 4.763605 4.407406 47 H 4.894167 6.874334 5.987930 4.915785 4.826599 48 H 3.557152 5.135882 4.550693 4.420695 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303107 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797485478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000020 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3129 1529. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000193 0.000000157 -0.000000170 2 9 0.000000235 0.000000627 0.000000286 3 9 0.000000195 0.000000683 0.000000150 4 8 -0.000000036 0.000000176 -0.000000003 5 7 0.000000450 -0.000000420 0.000000341 6 7 -0.000000137 0.000000078 0.000000298 7 7 0.000000711 -0.000000045 0.000000500 8 7 -0.000000199 -0.000000164 -0.000000109 9 7 -0.000000349 -0.000001362 -0.000000466 10 6 0.000000270 -0.000000373 0.000000548 11 6 -0.000000086 0.000000237 0.000001093 12 6 0.000000341 0.000000201 0.000000262 13 6 0.000000087 0.000000213 0.000000096 14 6 -0.000000017 0.000000340 -0.000000113 15 6 -0.000000092 0.000000403 -0.000000264 16 6 0.000000017 0.000000049 -0.000000083 17 6 -0.000000057 -0.000000190 -0.000000258 18 6 -0.000000061 -0.000000274 -0.000000356 19 6 -0.000000786 -0.000000893 -0.000000883 20 6 -0.000000259 -0.000000456 -0.000000405 21 6 -0.000000259 -0.000000715 -0.000000337 22 6 -0.000000195 -0.000000990 -0.000000424 23 6 -0.000000226 -0.000000978 -0.000000379 24 6 -0.000000344 -0.000000689 -0.000000297 25 6 -0.000000221 -0.000000487 -0.000000354 26 6 0.000000182 0.000000424 0.000000113 27 6 0.000000042 0.000000496 0.000000204 28 6 0.000000220 0.000000648 0.000000256 29 6 0.000000264 0.000000844 0.000000286 30 6 0.000000238 0.000000841 0.000000367 31 6 0.000000290 0.000000547 0.000000311 32 1 0.000000300 -0.000000405 0.000000558 33 1 0.000000333 0.000000316 0.000000607 34 1 -0.000000033 -0.000000057 -0.000000095 35 1 0.000000060 0.000000371 0.000000035 36 1 -0.000000220 -0.000000270 -0.000000271 37 1 -0.000000264 -0.000000681 -0.000000284 38 1 -0.000000378 -0.000001038 -0.000000450 39 1 -0.000000372 -0.000000681 -0.000000497 40 1 -0.000000229 -0.000000333 -0.000000336 41 1 0.000000062 0.000000345 0.000000049 42 1 0.000000320 0.000000996 0.000000343 43 1 0.000000333 0.000000954 0.000000418 44 1 0.000000215 0.000000150 0.000000425 45 1 0.000000127 -0.000000042 0.000000177 46 1 -0.000000126 0.000000349 -0.000000323 47 1 -0.000000121 0.000000491 -0.000000372 48 1 -0.000000031 0.000000607 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001362 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000074 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= 9.55D-12 DEPred=-3.02D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.06521503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.60487. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 0.00000 -0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.787516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927256 6.670275 2 9 0 -1.999782 10.813989 2.821643 3 9 0 2.357987 9.390866 -0.063533 4 8 0 1.085909 8.421957 4.459202 5 7 0 1.126919 11.192011 5.092791 6 7 0 2.131393 10.913705 5.954358 7 7 0 2.718914 12.602297 4.577007 8 7 0 -0.490007 7.382040 6.489535 9 7 0 3.765252 4.253760 11.995089 10 6 0 3.058261 11.782571 5.605705 11 6 0 1.499068 12.197935 4.282329 12 6 0 -0.103094 10.428074 5.111494 13 6 0 -0.055685 9.191853 4.174608 14 6 0 -1.349057 8.335758 4.370749 15 6 0 -1.361822 7.112870 3.442862 16 6 0 -1.474884 7.878246 5.800913 17 6 0 -2.192349 7.232027 8.032918 18 6 0 -0.872892 7.015629 7.765424 19 6 0 2.983655 4.723229 11.282509 20 6 0 0.122261 6.433587 8.683379 21 6 0 -0.113964 6.374931 10.060928 22 6 0 0.817845 5.813053 10.915497 23 6 0 2.013639 5.304236 10.400053 24 6 0 2.264823 5.365329 9.026987 25 6 0 1.323987 5.926378 8.180231 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173752 9.302382 1.959472 28 6 0 1.274971 9.743786 0.651901 29 6 0 0.308093 10.531838 0.054439 30 6 0 -0.803973 10.887745 0.806871 31 6 0 -0.902305 10.445330 2.112530 32 1 0 4.010758 11.832256 6.114305 33 1 0 0.857158 12.599575 3.511673 34 1 0 0.928654 7.988719 5.319977 35 1 0 -2.207875 8.968115 4.136645 36 1 0 -2.742474 7.007104 8.933755 37 1 0 -1.027076 6.786638 10.475321 38 1 0 0.628463 5.773521 11.981766 39 1 0 3.192759 4.971421 8.629081 40 1 0 1.513675 5.968949 7.115001 41 1 0 1.952161 8.688732 2.391541 42 1 0 0.426748 10.856154 -0.972141 43 1 0 -1.595481 11.502508 0.395462 44 1 0 -0.928331 11.083145 4.832845 45 1 0 -0.246561 10.104545 6.141776 46 1 0 -0.475976 6.499786 3.616247 47 1 0 -2.249468 6.504252 3.627346 48 1 0 -1.371543 7.421348 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475600 3.882947 5.598869 2.841886 0.000000 6 N 5.959725 5.185601 6.211714 3.088257 1.352301 7 N 7.659729 5.342794 5.654924 4.489524 2.188467 8 N 2.551626 5.245106 7.422207 2.772579 4.368206 9 N 9.343159 12.665874 13.182588 9.019000 10.136166 10 C 7.239530 5.854311 6.192810 4.061818 2.083728 11 C 6.630875 4.036194 5.244415 3.802630 1.344331 12 C 4.115616 2.998295 5.823540 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699384 3.806729 5.596521 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272219 17 C 1.718857 6.326525 9.535127 4.993431 5.945028 18 C 2.540488 6.335487 8.796186 4.092159 5.346436 19 C 8.188875 11.555011 12.284583 7.989966 9.143590 20 C 3.985441 7.619117 9.500128 4.767170 6.045185 21 C 4.700884 8.698782 10.849476 6.083531 7.030394 22 C 6.073393 9.922644 11.649544 6.968643 7.933008 23 C 6.759393 10.192999 11.238583 6.773078 7.976164 24 C 6.291683 9.294141 9.942393 5.621163 7.122004 25 C 4.977408 7.978136 9.001749 4.486720 6.107210 26 C 5.270907 2.370839 3.620097 2.358620 3.018032 27 C 6.426839 3.619339 2.345802 2.651700 3.659314 28 C 7.588977 4.071502 1.345110 4.034664 4.673413 29 C 7.831944 3.614321 2.348999 4.945557 5.146970 30 C 6.918260 2.344078 3.605030 4.794922 4.710630 31 C 5.604867 1.357647 4.059144 3.681562 3.682016 32 H 8.023397 6.928570 6.845270 4.787927 3.125689 33 H 6.819203 3.438978 5.032931 4.289828 2.133996 34 H 4.132132 4.774889 5.743796 0.976401 3.217453 35 H 2.844803 2.275914 6.218304 3.354302 4.120774 36 H 2.454510 7.238914 10.613586 6.056397 6.873038 37 H 4.424731 8.703132 11.371372 6.582755 7.281390 38 H 6.770797 10.780624 12.695104 7.988269 8.778751 39 H 7.115421 9.737783 9.787230 5.808004 7.447737 40 H 4.918456 7.365577 7.997108 3.640536 5.614205 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863669 4.503623 2.588884 5.988262 6.114445 43 H 7.352682 2.554187 4.505509 5.761390 5.438085 44 H 4.186803 2.294643 6.134998 3.358376 2.074482 45 H 3.531362 3.821044 6.767485 2.727202 2.041910 46 H 4.197092 4.643892 5.470875 2.616257 5.173628 47 H 3.436919 4.391507 6.571436 3.936282 5.960084 48 H 4.593322 3.476453 4.882474 3.361007 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430667 6.419192 0.000000 9 N 9.138643 11.216989 7.629187 0.000000 10 C 1.317411 1.358429 5.721541 9.899852 0.000000 11 C 2.201082 1.318472 5.658713 11.301867 2.086848 12 C 2.437045 3.602312 3.365565 10.023480 3.474633 13 C 3.303875 4.414913 2.970345 10.007210 4.296105 14 C 4.611632 5.898668 2.477256 10.047359 5.729754 15 C 5.740775 6.933434 3.180366 10.373138 6.783887 16 C 4.716226 6.434481 1.300155 8.886155 5.985922 17 C 6.047305 8.056278 2.302716 7.749960 7.359871 18 C 5.244109 7.367356 1.381575 6.857869 6.545386 19 C 8.212036 10.349569 6.489084 1.157180 9.059028 20 C 5.617439 7.852254 2.467263 5.384278 6.834018 21 C 6.519664 8.768049 3.729682 4.825833 7.691202 22 C 7.235673 9.480736 4.874560 3.504871 8.297499 23 C 7.158506 9.363064 5.087009 2.591484 8.126858 24 C 6.343763 8.507775 4.253807 3.506637 7.315443 25 C 5.520855 7.713426 2.875409 4.828102 6.628038 26 C 4.036656 4.379926 4.430531 11.347593 4.669419 27 C 4.412771 4.486474 5.193966 11.529010 4.795594 28 C 5.497110 5.065818 6.539952 12.845615 5.645967 29 C 6.187026 5.527430 7.208929 13.926426 6.320152 30 C 5.925679 5.437311 6.684401 13.786363 6.224659 31 C 4.917554 4.882559 5.358350 12.561314 5.447621 32 H 2.097936 2.150607 6.340513 9.595702 1.080922 33 H 3.229944 2.145012 6.156719 12.250632 3.146001 34 H 3.225610 5.004212 1.936111 8.158023 4.360066 35 H 5.091035 6.137951 3.317046 10.938854 6.149104 36 H 6.920470 8.950654 3.344905 7.700855 8.217635 37 H 6.888230 9.090899 4.065641 5.629528 8.084707 38 H 8.062874 10.287499 5.831201 3.485584 9.092126 39 H 6.602377 8.652982 4.894027 3.488954 7.453231 40 H 5.116569 7.203841 2.530371 5.641519 6.201767 41 H 4.204318 4.547544 4.946229 10.732400 4.596318 42 H 7.133408 6.252686 8.281698 14.929376 7.145010 43 H 6.718452 6.108098 7.438955 14.691261 6.991594 44 H 3.263190 3.959252 4.078594 10.952989 4.120610 45 H 2.518834 4.181065 2.755402 9.197153 3.744995 46 H 5.634519 6.954928 3.005720 9.655964 6.660074 47 H 6.637032 7.922931 3.472512 10.548019 7.742515 48 H 6.093257 6.951985 4.187391 11.338405 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919094 2.561956 1.535120 0.000000 16 C 5.459872 2.976362 2.526768 1.506824 2.481730 17 C 7.235587 4.807746 4.826262 3.916739 4.666110 18 C 6.679404 4.390981 4.277585 3.673322 4.351212 19 C 10.347839 8.952917 8.929079 8.921614 9.276510 20 C 7.381907 5.363309 5.288545 4.937794 5.488802 21 C 8.360709 6.397264 6.525888 6.143976 6.774991 22 C 9.231994 7.472149 7.590713 7.341201 7.891815 23 C 9.231166 7.661797 7.625735 7.539917 7.941499 24 C 8.353602 6.824185 6.600956 6.600312 6.883960 25 C 7.386252 5.631960 5.349003 5.240461 5.573508 26 C 3.311769 2.515200 1.525466 2.537185 2.999010 27 C 3.726355 3.582284 2.535855 3.621214 3.663816 28 C 4.387833 4.717550 3.805883 4.764231 4.654446 29 C 4.697803 5.074805 4.347838 5.118540 5.095034 30 C 4.370286 4.385465 3.844169 4.417123 4.637814 31 C 3.680523 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222079 6.632729 7.633730 33 H 1.080404 2.863027 3.589615 4.877041 5.918829 34 H 4.372595 2.656768 1.930886 2.491874 3.088195 35 H 4.918779 2.740786 2.164121 1.091901 2.153851 36 H 8.159116 5.768799 5.885698 4.952570 5.662798 37 H 8.603295 6.548621 6.813783 6.306286 7.047976 38 H 10.065405 8.330707 8.550132 8.270624 8.869497 39 H 8.601474 7.280874 6.943109 7.076740 7.226816 40 H 6.842844 5.148959 4.636368 4.618218 4.802254 41 H 4.011842 3.827208 2.732014 3.865216 3.817211 42 H 5.528082 6.121649 5.430623 6.168659 6.058334 43 H 5.016731 5.061875 4.689567 5.088412 5.348847 44 H 2.727286 1.089853 2.184439 2.817565 4.228835 45 H 3.299552 1.089373 2.176968 2.735076 4.180677 46 H 6.067402 4.219745 2.781301 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266403 1.434305 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159882 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254626 5.764736 10.297671 6.772065 27 C 4.878536 7.245947 6.567121 10.543407 7.385564 28 C 6.128154 8.532916 7.915704 11.880044 8.763036 29 C 6.575905 8.988720 8.556737 12.921616 9.554518 30 C 5.869213 8.216301 7.963635 12.731315 9.095978 31 C 4.530114 6.858609 6.612029 11.486151 7.766587 32 H 6.769393 7.957494 7.055219 8.848929 7.132053 33 H 5.741950 7.651909 7.229656 11.266974 8.081214 34 H 2.453670 4.203961 3.189464 7.101990 3.792253 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821020 2.742547 2.723922 4.582050 2.157934 38 H 6.859802 5.067309 4.644829 2.671892 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401299 40 H 3.782027 4.021511 2.685944 4.591382 2.147494 41 H 4.901565 7.150110 6.297524 9.789715 6.929750 42 H 7.639267 10.054106 9.632432 13.940122 10.624541 43 H 6.509126 8.770632 8.658554 13.618183 9.865808 44 H 3.392234 5.164234 5.014756 9.866628 6.127703 45 H 2.565419 3.951439 3.545410 8.112953 4.480147 46 H 2.769609 4.794694 4.199917 8.596324 5.102753 47 H 2.685560 4.465645 4.390918 9.442412 5.585120 48 H 3.436812 5.699336 5.407596 10.257413 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076677 9.033578 7.932788 6.724828 27 C 8.709867 9.618341 9.377313 8.163369 7.079394 28 C 10.090001 11.000047 10.736932 9.502250 8.441017 29 C 10.843793 11.852821 11.716162 10.536993 9.395254 30 C 10.318875 11.426596 11.451797 10.367492 9.138370 31 C 8.964746 10.095005 10.179225 9.145864 7.886336 32 H 7.897567 8.335283 8.060469 7.304324 6.809272 33 H 9.087465 10.043656 10.099960 9.205135 8.157507 34 H 5.115465 6.004636 5.847291 4.733862 3.548323 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929032 4.246049 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272971 9.067195 8.694530 7.427779 6.444698 42 H 11.920669 12.919046 12.754168 11.554663 10.434253 43 H 11.041203 12.201032 12.310002 11.272539 10.010951 44 H 7.082608 8.235391 8.546624 7.776919 6.547532 45 H 5.411780 6.506788 6.803264 6.090292 4.907036 46 H 6.456048 7.444771 7.324448 6.170500 4.939495 47 H 6.779977 7.937462 8.092199 7.129663 5.816552 48 H 7.837406 8.941972 8.944477 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640690 5.631297 6.456323 7.219612 7.227904 33 H 3.152492 3.658010 4.063053 4.065646 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308862 8.321403 9.603041 10.028558 9.212133 37 H 8.334633 9.148350 10.513978 11.153654 10.504655 38 H 10.052113 10.639388 12.022763 12.845441 12.372770 39 H 8.157769 8.204712 9.491511 10.619040 10.590737 40 H 5.910536 6.148724 7.488527 8.492640 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980721 4.912099 4.966472 4.032630 45 H 3.460641 4.489144 5.708234 6.127470 5.420822 46 H 3.319627 3.649802 4.730402 5.436790 5.220571 47 H 4.009143 4.725439 5.636446 5.960557 5.409209 48 H 2.672754 3.194922 3.929408 4.240290 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486599 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990300 4.953288 0.000000 35 H 2.825547 7.126418 4.792965 3.492463 0.000000 36 H 7.857272 8.765702 8.580912 5.244057 5.209954 37 H 9.128958 8.358019 9.264608 5.643355 6.806757 38 H 11.025918 9.087094 10.880707 7.026852 8.932870 39 H 9.444504 7.352841 9.477954 5.018011 8.082226 40 H 7.134400 6.450983 7.574971 2.764749 5.631655 41 H 3.363252 5.289474 4.212887 3.180145 4.519883 42 H 3.383837 8.000976 4.830047 6.932881 6.050258 43 H 2.132238 8.015224 4.114580 6.555060 4.560112 44 H 2.794208 5.157316 2.689428 3.641587 2.568127 45 H 4.096456 4.594616 3.789565 2.556013 3.026347 46 H 4.243847 7.403128 6.244646 2.663194 3.059891 47 H 4.431885 8.588540 6.842329 3.894753 2.516294 48 H 3.073289 7.889852 5.746780 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822772 10.110541 7.366436 5.468141 42 H 11.089902 12.235969 13.916808 11.595877 9.511469 43 H 9.717340 11.142983 13.115245 11.548801 9.243340 44 H 6.059925 7.092761 9.040066 8.291439 6.109553 45 H 4.859925 5.513377 7.323177 6.660673 4.598778 46 H 5.802609 6.887154 8.469306 6.397188 4.059776 47 H 5.352933 6.961950 8.866385 7.548825 5.158637 48 H 6.692608 8.111357 9.929698 8.104573 5.718502 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571997 7.185128 6.065806 1.770810 0.000000 46 H 3.491023 6.391100 6.054252 4.763603 4.407404 47 H 4.894166 6.874334 5.987932 4.915780 4.826604 48 H 3.557147 5.135883 4.550700 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795977670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000014 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 -0.000004 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000114 0.000000056 -0.000000160 2 9 0.000000233 0.000000604 0.000000317 3 9 0.000000183 0.000000684 0.000000161 4 8 0.000000012 0.000000094 0.000000026 5 7 0.000000193 -0.000000060 0.000000508 6 7 0.000000096 -0.000000103 0.000000388 7 7 0.000000497 -0.000000053 0.000000653 8 7 -0.000000109 -0.000000038 -0.000000178 9 7 -0.000000399 -0.000001319 -0.000000517 10 6 0.000000287 -0.000000276 0.000000544 11 6 0.000000218 0.000000001 0.000000612 12 6 0.000000221 0.000000165 0.000000296 13 6 0.000000077 0.000000227 0.000000109 14 6 0.000000019 0.000000333 -0.000000077 15 6 -0.000000094 0.000000433 -0.000000264 16 6 -0.000000041 0.000000085 -0.000000130 17 6 -0.000000137 -0.000000233 -0.000000264 18 6 -0.000000174 -0.000000256 -0.000000248 19 6 -0.000000619 -0.000001004 -0.000000735 20 6 -0.000000253 -0.000000472 -0.000000358 21 6 -0.000000256 -0.000000680 -0.000000311 22 6 -0.000000249 -0.000000923 -0.000000408 23 6 -0.000000291 -0.000000935 -0.000000395 24 6 -0.000000333 -0.000000701 -0.000000389 25 6 -0.000000218 -0.000000535 -0.000000383 26 6 0.000000132 0.000000435 0.000000129 27 6 0.000000090 0.000000475 0.000000151 28 6 0.000000195 0.000000673 0.000000205 29 6 0.000000262 0.000000839 0.000000314 30 6 0.000000276 0.000000830 0.000000351 31 6 0.000000257 0.000000589 0.000000270 32 1 0.000000259 -0.000000401 0.000000579 33 1 0.000000361 0.000000280 0.000000615 34 1 -0.000000042 -0.000000009 -0.000000105 35 1 0.000000073 0.000000403 0.000000033 36 1 -0.000000201 -0.000000299 -0.000000295 37 1 -0.000000240 -0.000000668 -0.000000293 38 1 -0.000000356 -0.000001020 -0.000000441 39 1 -0.000000364 -0.000000715 -0.000000500 40 1 -0.000000243 -0.000000362 -0.000000362 41 1 0.000000067 0.000000340 0.000000057 42 1 0.000000320 0.000000994 0.000000359 43 1 0.000000338 0.000000950 0.000000430 44 1 0.000000240 0.000000190 0.000000408 45 1 0.000000096 -0.000000082 0.000000195 46 1 -0.000000123 0.000000351 -0.000000333 47 1 -0.000000119 0.000000500 -0.000000362 48 1 -0.000000030 0.000000612 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000413 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 0.000000035 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= -6.55D-11 DEPred=-2.79D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.79904280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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-3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.199277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976147 7.927238 6.670268 2 9 0 -1.999784 10.813993 2.821646 3 9 0 2.357982 9.390872 -0.063535 4 8 0 1.085907 8.421956 4.459199 5 7 0 1.126921 11.192006 5.092796 6 7 0 2.131389 10.913699 5.954368 7 7 0 2.718926 12.602279 4.577009 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765256 4.253779 11.995096 10 6 0 3.058264 11.782558 5.605714 11 6 0 1.499079 12.197922 4.282328 12 6 0 -0.103095 10.428072 5.111495 13 6 0 -0.055686 9.191852 4.174607 14 6 0 -1.349059 8.335758 4.370748 15 6 0 -1.361825 7.112872 3.442857 16 6 0 -1.474886 7.878241 5.800910 17 6 0 -2.192352 7.232012 8.032911 18 6 0 -0.872893 7.015624 7.765421 19 6 0 2.983659 4.723244 11.282514 20 6 0 0.122262 6.433587 8.683378 21 6 0 -0.113962 6.374939 10.060928 22 6 0 0.817849 5.813066 10.915498 23 6 0 2.013642 5.304246 10.400056 24 6 0 2.264823 5.365331 9.026989 25 6 0 1.323986 5.926375 8.180231 26 6 0 0.064272 9.651575 2.725017 27 6 0 1.173749 9.302384 1.959470 28 6 0 1.274967 9.743791 0.651900 29 6 0 0.308090 10.531846 0.054440 30 6 0 -0.803976 10.887752 0.806875 31 6 0 -0.902307 10.445334 2.112532 32 1 0 4.010759 11.832241 6.114318 33 1 0 0.857175 12.599561 3.511668 34 1 0 0.928653 7.988720 5.319975 35 1 0 -2.207876 8.968116 4.136646 36 1 0 -2.742478 7.007082 8.933746 37 1 0 -1.027074 6.786649 10.475319 38 1 0 0.628468 5.773541 11.981768 39 1 0 3.192759 4.971420 8.629084 40 1 0 1.513674 5.968939 7.115000 41 1 0 1.952157 8.688733 2.391538 42 1 0 0.426745 10.856164 -0.972138 43 1 0 -1.595482 11.502517 0.395467 44 1 0 -0.928329 11.083145 4.832847 45 1 0 -0.246563 10.104542 6.141776 46 1 0 -0.475978 6.499788 3.616239 47 1 0 -2.249471 6.504253 3.627341 48 1 0 -1.371548 7.421353 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909025 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475609 3.882949 5.598870 2.841883 0.000000 6 N 5.959731 5.185603 6.211724 3.088259 1.352301 7 N 7.659739 5.342798 5.654915 4.489513 2.188467 8 N 2.551626 5.245105 7.422207 2.772578 4.368200 9 N 9.343158 12.665870 13.182592 9.018999 10.136151 10 C 7.239536 5.854315 6.192814 4.061813 2.083728 11 C 6.630886 4.036198 5.244405 3.802619 1.344331 12 C 4.115626 2.998295 5.823540 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699379 3.806729 5.596520 2.956019 5.055243 16 C 1.735502 4.215467 7.167332 2.941679 4.272219 17 C 1.718857 6.326528 9.535128 4.993432 5.945032 18 C 2.540488 6.335487 8.796187 4.092160 5.346433 19 C 8.188875 11.555007 12.284586 7.989966 9.143575 20 C 3.985441 7.619116 9.500130 4.767170 6.045178 21 C 4.700884 8.698777 10.849475 6.083529 7.030381 22 C 6.073393 9.922639 11.649544 6.968641 7.932994 23 C 6.759393 10.192996 11.238586 6.773078 7.976152 24 C 6.291682 9.294141 9.942399 5.621166 7.121997 25 C 4.977407 7.978138 9.001753 4.486723 6.107206 26 C 5.270909 2.370839 3.620097 2.358620 3.018033 27 C 6.426840 3.619339 2.345802 2.651701 3.659316 28 C 7.588978 4.071502 1.345110 4.034665 4.673414 29 C 7.831945 3.614321 2.348999 4.945557 5.146972 30 C 6.918262 2.344078 3.605030 4.794922 4.710632 31 C 5.604870 1.357647 4.059144 3.681562 3.682018 32 H 8.023402 6.928574 6.845277 4.787924 3.125689 33 H 6.819216 3.438982 5.032910 4.289815 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217447 35 H 2.844804 2.275914 6.218304 3.354302 4.120774 36 H 2.454511 7.238918 10.613586 6.056399 6.873044 37 H 4.424731 8.703124 11.371369 6.582751 7.281375 38 H 6.770797 10.780616 12.695103 7.988266 8.778733 39 H 7.115421 9.737786 9.787238 5.808008 7.447732 40 H 4.918456 7.365583 7.997115 3.640543 5.614206 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863671 4.503623 2.588884 5.988263 6.114447 43 H 7.352685 2.554187 4.505509 5.761390 5.438087 44 H 4.186816 2.294642 6.134997 3.358376 2.074482 45 H 3.531371 3.821042 6.767486 2.727203 2.041910 46 H 4.197088 4.643890 5.470871 2.616257 5.173627 47 H 3.436910 4.391508 6.571435 3.936282 5.960084 48 H 4.593317 3.476451 4.882474 3.361009 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430659 6.419182 0.000000 9 N 9.138624 11.216964 7.629187 0.000000 10 C 1.317411 1.358429 5.721531 9.899826 0.000000 11 C 2.201082 1.318472 5.658705 11.301847 2.086848 12 C 2.437045 3.602312 3.365561 10.023472 3.474633 13 C 3.303877 4.414908 2.970343 10.007208 4.296104 14 C 4.611632 5.898665 2.477257 10.047361 5.729753 15 C 5.740777 6.933428 3.180371 10.373147 6.783886 16 C 4.716225 6.434480 1.300155 8.886155 5.985920 17 C 6.047305 8.056283 2.302716 7.749959 7.359873 18 C 5.244103 7.367351 1.381575 6.857869 6.545379 19 C 8.212018 10.349545 6.489084 1.157180 9.059003 20 C 5.617428 7.852242 2.467263 5.384278 6.834005 21 C 6.519645 8.768032 3.729681 4.825832 7.691183 22 C 7.235652 9.480716 4.874559 3.504870 8.297476 23 C 7.158489 9.363044 5.087010 2.591484 8.126836 24 C 6.343752 8.507759 4.253808 3.506637 7.315427 25 C 5.520848 7.713415 2.875411 4.828102 6.628026 26 C 4.036662 4.379922 4.430530 11.347592 4.669421 27 C 4.412780 4.486467 5.193966 11.529012 4.795597 28 C 5.497119 5.065812 6.539952 12.845617 5.645971 29 C 6.187033 5.527427 7.208929 13.926427 6.320156 30 C 5.925684 5.437311 6.684400 13.786362 6.224663 31 C 4.917559 4.882560 5.358349 12.561312 5.447625 32 H 2.097935 2.150607 6.340502 9.595671 1.080922 33 H 3.229944 2.145012 6.156713 12.250615 3.146001 34 H 3.225606 5.004199 1.936110 8.158023 4.360057 35 H 5.091035 6.137951 3.317046 10.938854 6.149104 36 H 6.920472 8.950661 3.344905 7.700853 8.217638 37 H 6.888209 9.090882 4.065638 5.629527 8.084686 38 H 8.062850 10.287475 5.831200 3.485584 9.092099 39 H 6.602370 8.652967 4.894030 3.488954 7.453217 40 H 5.116570 7.203835 2.530375 5.641519 6.201763 41 H 4.204326 4.547534 4.946229 10.732403 4.596319 42 H 7.133415 6.252683 8.281698 14.929377 7.145015 43 H 6.718457 6.108100 7.438955 14.691259 6.991599 44 H 3.263189 3.959254 4.078593 10.952981 4.120611 45 H 2.518832 4.181067 2.755398 9.197145 3.744995 46 H 5.634521 6.954918 3.005726 9.655976 6.660070 47 H 6.637033 7.922926 3.472516 10.548028 7.742513 48 H 6.093260 6.951981 4.187395 11.338415 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799585 2.545371 1.563387 0.000000 15 C 5.894677 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976364 2.526769 1.506824 2.481731 17 C 7.235593 4.807751 4.826264 3.916739 4.666108 18 C 6.679401 4.390981 4.277586 3.673322 4.351215 19 C 10.347821 8.952909 8.929077 8.921615 9.276518 20 C 7.381899 5.363306 5.288545 4.937795 5.488807 21 C 8.360697 6.397257 6.525884 6.143975 6.774996 22 C 9.231978 7.472140 7.590709 7.341200 7.891821 23 C 9.231150 7.661791 7.625733 7.539919 7.941506 24 C 8.353590 6.824183 6.600957 6.600316 6.883968 25 C 7.386245 5.631960 5.349005 5.240464 5.573515 26 C 3.311763 2.515201 1.525466 2.537184 2.999009 27 C 3.726345 3.582285 2.535855 3.621213 3.663814 28 C 4.387824 4.717551 3.805883 4.764231 4.654444 29 C 4.697798 5.074805 4.347838 5.118540 5.095033 30 C 4.370285 4.385464 3.844169 4.417123 4.637813 31 C 3.680522 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222078 6.632727 7.633728 33 H 1.080404 2.863028 3.589608 4.877038 5.918821 34 H 4.372583 2.656766 1.930886 2.491875 3.088199 35 H 4.918779 2.740786 2.164121 1.091901 2.153851 36 H 8.159125 5.768806 5.885701 4.952570 5.662796 37 H 8.603282 6.548611 6.813777 6.306283 7.047979 38 H 10.065387 8.330696 8.550127 8.270622 8.869503 39 H 8.601463 7.280874 6.943112 7.076744 7.226825 40 H 6.842841 5.148965 4.636375 4.618224 4.802262 41 H 4.011830 3.827209 2.732014 3.865215 3.817209 42 H 5.528077 6.121649 5.430623 6.168659 6.058333 43 H 5.016731 5.061874 4.689567 5.088412 5.348846 44 H 2.727290 1.089852 2.184439 2.817567 4.228836 45 H 3.299554 1.089373 2.176968 2.735075 4.180677 46 H 6.067393 4.219745 2.781300 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245270 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486928 3.718359 1.398057 26 C 3.869733 6.254628 5.764736 10.297670 6.772065 27 C 4.878536 7.245948 6.567121 10.543408 7.385564 28 C 6.128154 8.532917 7.915705 11.880045 8.763037 29 C 6.575906 8.988721 8.556738 12.921616 9.554518 30 C 5.869213 8.216303 7.963636 12.731314 9.095977 31 C 4.530115 6.858611 6.612029 11.486149 7.766587 32 H 6.769390 7.957493 7.055211 8.848900 7.132037 33 H 5.741951 7.651917 7.229655 11.266959 8.081208 34 H 2.453671 4.203962 3.189465 7.101989 3.792253 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821017 2.742549 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183452 5.870700 4.631869 2.673202 3.401299 40 H 3.782031 4.021510 2.685944 4.591381 2.147494 41 H 4.901565 7.150111 6.297525 9.789717 6.929751 42 H 7.639267 10.054107 9.632432 13.940123 10.624542 43 H 6.509126 8.770634 8.658554 13.618181 9.865807 44 H 3.392238 5.164242 5.014758 9.866621 6.127702 45 H 2.565420 3.951445 3.545409 8.112946 4.480143 46 H 2.769610 4.794694 4.199921 8.596335 5.102761 47 H 2.685559 4.465640 4.390919 9.442421 5.585124 48 H 3.436812 5.699334 5.407598 10.257422 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076674 9.033577 7.932790 6.724831 27 C 8.709865 9.618339 9.377314 8.163373 7.079398 28 C 10.090000 11.000046 10.736933 9.502255 8.441021 29 C 10.843790 11.852819 11.716162 10.536997 9.395258 30 C 10.318871 11.426593 11.451796 10.367495 9.138373 31 C 8.964742 10.095001 10.179223 9.145866 7.886339 32 H 7.897544 8.335255 8.060443 7.304305 6.809258 33 H 9.087455 10.043643 10.099947 9.205125 8.157500 34 H 5.115463 6.004634 5.847291 4.733864 3.548326 35 H 6.797511 8.066114 8.394966 7.543246 6.170642 36 H 2.929034 4.246050 5.260265 5.270399 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272970 9.067195 8.694532 7.427784 6.444702 42 H 11.920666 12.919044 12.754169 11.554667 10.434257 43 H 11.041199 12.201027 12.310001 11.272541 10.010954 44 H 7.082601 8.235383 8.546618 7.776918 6.547533 45 H 5.411772 6.506778 6.803257 6.090290 4.907036 46 H 6.456056 7.444781 7.324459 6.170511 4.939504 47 H 6.779982 7.937470 8.092207 7.129670 5.816558 48 H 7.837410 8.941979 8.944486 7.836975 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640693 5.631302 6.456329 7.219619 7.227910 33 H 3.152481 3.657993 4.063034 4.065631 3.606330 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987517 5.043782 4.091860 36 H 7.308864 8.321404 9.603042 10.028559 9.212135 37 H 8.334627 9.148346 10.513974 11.153648 10.504648 38 H 10.052109 10.639385 12.022760 12.845437 12.372764 39 H 8.157774 8.204718 9.491518 10.619047 10.590742 40 H 5.910543 6.148731 7.488535 8.492647 8.328185 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966471 4.032629 45 H 3.460641 4.489145 5.708234 6.127470 5.420821 46 H 3.319624 3.649798 4.730398 5.436787 5.220568 47 H 4.009142 4.725438 5.636445 5.960557 5.409209 48 H 2.672753 3.194922 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486603 0.000000 33 H 3.113527 4.160248 0.000000 34 H 4.435658 4.990292 4.953276 0.000000 35 H 2.825547 7.126417 4.792966 3.492463 0.000000 36 H 7.857275 8.765703 8.580924 5.244059 5.209955 37 H 9.128951 8.357996 9.264598 5.643351 6.806752 38 H 11.025912 9.087063 10.880692 7.026849 8.932866 39 H 9.444509 7.352825 9.477945 5.018015 8.082230 40 H 7.134407 6.450977 7.574968 2.764756 5.631660 41 H 3.363251 5.289477 4.212868 3.180145 4.519882 42 H 3.383837 8.000983 4.830033 6.932881 6.050259 43 H 2.132238 8.015230 4.114576 6.555060 4.560113 44 H 2.794207 5.157316 2.689434 3.641586 2.568129 45 H 4.096455 4.594615 3.789568 2.556011 3.026344 46 H 4.243845 7.403125 6.244634 2.663198 3.059891 47 H 4.431885 8.588538 6.842324 3.894756 2.516295 48 H 3.073288 7.889853 5.746771 3.763172 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316818 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822769 10.110539 7.366443 5.468148 42 H 11.089903 12.235964 13.916804 11.595883 9.511477 43 H 9.717342 11.142976 13.115238 11.548806 9.243347 44 H 6.059935 7.092752 9.040055 8.291440 6.109559 45 H 4.859933 5.513366 7.323166 6.660674 4.598783 46 H 5.802607 6.887160 8.469316 6.397199 4.059785 47 H 5.352927 6.961954 8.866393 7.548832 5.158642 48 H 6.692605 8.111359 9.929704 8.104583 5.718510 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965366 4.506806 0.000000 45 H 4.571999 7.185127 6.065804 1.770809 0.000000 46 H 3.491019 6.391097 6.054250 4.763603 4.407405 47 H 4.894164 6.874334 5.987933 4.915782 4.826603 48 H 3.557146 5.135883 4.550699 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797730971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000016 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3050 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1617 1400. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000158 -0.000000155 2 9 0.000000226 0.000000592 0.000000300 3 9 0.000000175 0.000000696 0.000000173 4 8 0.000000022 0.000000155 -0.000000052 5 7 0.000000254 -0.000000009 0.000000481 6 7 0.000000237 -0.000000316 0.000000254 7 7 0.000000321 -0.000000005 0.000000804 8 7 -0.000000163 -0.000000185 -0.000000213 9 7 -0.000000469 -0.000001302 -0.000000617 10 6 0.000000270 -0.000000241 0.000000564 11 6 0.000000280 0.000000085 0.000000587 12 6 0.000000129 0.000000034 0.000000237 13 6 0.000000086 0.000000309 0.000000036 14 6 0.000000001 0.000000233 -0.000000018 15 6 -0.000000023 0.000000475 -0.000000236 16 6 -0.000000067 0.000000098 -0.000000118 17 6 -0.000000164 -0.000000166 -0.000000226 18 6 -0.000000118 -0.000000235 -0.000000302 19 6 -0.000000495 -0.000001074 -0.000000566 20 6 -0.000000204 -0.000000504 -0.000000347 21 6 -0.000000239 -0.000000677 -0.000000328 22 6 -0.000000243 -0.000000960 -0.000000487 23 6 -0.000000338 -0.000000918 -0.000000458 24 6 -0.000000345 -0.000000685 -0.000000338 25 6 -0.000000289 -0.000000495 -0.000000359 26 6 0.000000141 0.000000434 0.000000222 27 6 0.000000153 0.000000485 0.000000143 28 6 0.000000169 0.000000662 0.000000244 29 6 0.000000291 0.000000838 0.000000286 30 6 0.000000280 0.000000804 0.000000329 31 6 0.000000223 0.000000635 0.000000325 32 1 0.000000260 -0.000000396 0.000000573 33 1 0.000000336 0.000000277 0.000000640 34 1 -0.000000031 -0.000000100 -0.000000010 35 1 0.000000030 0.000000412 0.000000005 36 1 -0.000000193 -0.000000275 -0.000000280 37 1 -0.000000277 -0.000000664 -0.000000296 38 1 -0.000000370 -0.000001054 -0.000000438 39 1 -0.000000360 -0.000000696 -0.000000500 40 1 -0.000000227 -0.000000309 -0.000000398 41 1 0.000000080 0.000000350 0.000000048 42 1 0.000000299 0.000000983 0.000000368 43 1 0.000000333 0.000000932 0.000000409 44 1 0.000000207 0.000000226 0.000000348 45 1 0.000000153 -0.000000051 0.000000254 46 1 -0.000000152 0.000000358 -0.000000329 47 1 -0.000000150 0.000000477 -0.000000361 48 1 -0.000000030 0.000000610 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000046 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= 2.41D-11 DEPred=-4.20D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.00917593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 0.00000 0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 0.00000 0.00000 -2.95498 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D12 -3.11393 -0.00000 0.00000 -0.00001 -0.00001 -3.11394 D13 0.03569 -0.00000 0.00000 -0.00001 -0.00001 0.03568 D14 -1.56989 0.00000 0.00000 0.00002 0.00002 -1.56987 D15 2.57073 0.00000 0.00000 0.00002 0.00002 2.57076 D16 0.53017 0.00000 0.00000 0.00002 0.00002 0.53019 D17 1.53866 0.00000 0.00000 0.00003 0.00003 1.53869 D18 -0.60390 0.00000 0.00000 0.00003 0.00003 -0.60387 D19 -2.64446 0.00000 0.00000 0.00003 0.00003 -2.64443 D20 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D23 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D24 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D25 3.13531 -0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D27 -3.12028 0.00000 0.00000 0.00000 0.00000 -3.12028 D28 0.01262 -0.00000 0.00000 -0.00000 -0.00000 0.01261 D29 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91502 0.00000 0.00000 0.00001 0.00001 0.91503 D31 3.03145 0.00000 0.00000 0.00001 0.00001 3.03147 D32 -1.13342 0.00000 0.00000 0.00001 0.00001 -1.13341 D33 3.04278 0.00000 0.00000 0.00001 0.00001 3.04279 D34 -1.12397 0.00000 0.00000 0.00001 0.00001 -1.12396 D35 0.99434 0.00000 0.00000 0.00001 0.00001 0.99435 D36 -1.14985 0.00000 0.00000 0.00001 0.00001 -1.14984 D37 0.96658 0.00000 0.00000 0.00001 0.00001 0.96659 D38 3.08489 0.00000 0.00000 0.00001 0.00001 3.08491 D39 -1.04974 0.00000 0.00000 0.00001 0.00001 -1.04973 D40 1.08010 0.00000 0.00000 0.00001 0.00001 1.08011 D41 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13786 D42 3.12194 0.00000 0.00000 0.00001 0.00001 3.12195 D43 -1.03141 0.00000 0.00000 0.00001 0.00001 -1.03140 D44 1.03381 0.00000 0.00000 0.00001 0.00001 1.03382 D45 1.01216 -0.00000 0.00000 0.00000 0.00000 1.01217 D46 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14118 D47 -1.07596 -0.00000 0.00000 0.00000 0.00000 -1.07596 D48 -0.01254 0.00000 0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 D51 -1.05919 -0.00000 0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 -0.00000 0.00000 0.00000 0.00000 -2.10836 D53 1.05006 -0.00000 0.00000 -0.00000 -0.00000 1.05006 D54 1.00148 0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 0.00000 0.00000 0.00000 0.00000 3.09620 D56 -1.09543 0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 -0.00000 0.00000 0.00000 0.00000 -1.14260 D58 0.95211 -0.00000 0.00000 0.00000 0.00000 0.95212 D59 3.04367 -0.00000 0.00000 0.00000 0.00000 3.04367 D60 3.07801 0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98110 0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38360 -0.00000 0.00000 -0.00001 -0.00001 2.38359 D64 -0.78870 -0.00000 0.00000 -0.00001 -0.00001 -0.78871 D65 -1.74733 -0.00000 0.00000 -0.00001 -0.00001 -1.74734 D66 1.36356 -0.00000 0.00000 -0.00001 -0.00001 1.36355 D67 0.32285 -0.00000 0.00000 -0.00001 -0.00001 0.32284 D68 -2.84945 -0.00000 0.00000 -0.00001 -0.00001 -2.84946 D69 -0.01237 -0.00000 0.00000 -0.00000 -0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D71 3.10626 0.00000 0.00000 0.00000 0.00000 3.10626 D72 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02156 D73 2.84608 0.00000 0.00000 0.00004 0.00004 2.84612 D74 -0.29786 0.00000 0.00000 0.00004 0.00004 -0.29782 D75 -0.30997 0.00000 0.00000 0.00004 0.00004 -0.30993 D76 2.82928 0.00000 0.00000 0.00004 0.00004 2.82932 D77 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D78 -0.03136 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D81 -3.13152 0.00000 0.00000 -0.00000 -0.00000 -3.13152 D82 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D83 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.427547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927263 6.670277 2 9 0 -1.999776 10.813995 2.821651 3 9 0 2.357980 9.390860 -0.063539 4 8 0 1.085912 8.421950 4.459198 5 7 0 1.126927 11.192011 5.092783 6 7 0 2.131419 10.913695 5.954325 7 7 0 2.718904 12.602315 4.576991 8 7 0 -0.490007 7.382038 6.489538 9 7 0 3.765243 4.253757 11.995099 10 6 0 3.058276 11.782572 5.605668 11 6 0 1.499054 12.197951 4.282330 12 6 0 -0.103083 10.428068 5.111497 13 6 0 -0.055680 9.191850 4.174609 14 6 0 -1.349054 8.335759 4.370751 15 6 0 -1.361823 7.112869 3.442865 16 6 0 -1.474882 7.878248 5.800915 17 6 0 -2.192349 7.232032 8.032920 18 6 0 -0.872893 7.015629 7.765427 19 6 0 2.983647 4.723226 11.282518 20 6 0 0.122258 6.433585 8.683383 21 6 0 -0.113983 6.374901 10.060928 22 6 0 0.817825 5.813022 10.915498 23 6 0 2.013633 5.304234 10.400060 24 6 0 2.264832 5.365355 9.026998 25 6 0 1.323997 5.926404 8.180241 26 6 0 0.064276 9.651572 2.725019 27 6 0 1.173752 9.302379 1.959469 28 6 0 1.274968 9.743783 0.651898 29 6 0 0.308091 10.531838 0.054440 30 6 0 -0.803973 10.887748 0.806876 31 6 0 -0.902302 10.445332 2.112535 32 1 0 4.010783 11.832254 6.114250 33 1 0 0.857126 12.599600 3.511694 34 1 0 0.928658 7.988712 5.319973 35 1 0 -2.207870 8.968117 4.136647 36 1 0 -2.742476 7.007113 8.933757 37 1 0 -1.027107 6.786586 10.475318 38 1 0 0.628429 5.773468 11.981764 39 1 0 3.192779 4.971469 8.629096 40 1 0 1.513699 5.968996 7.115014 41 1 0 1.952160 8.688726 2.391536 42 1 0 0.426743 10.856155 -0.972140 43 1 0 -1.595480 11.502514 0.395470 44 1 0 -0.928324 11.083138 4.832858 45 1 0 -0.246538 10.104536 6.141779 46 1 0 -0.475979 6.499782 3.616252 47 1 0 -2.249471 6.504255 3.627349 48 1 0 -1.371541 7.421346 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233782 4.797092 0.000000 5 N 5.475603 3.882938 5.598865 2.841892 0.000000 6 N 5.959742 5.185591 6.211686 3.088250 1.352301 7 N 7.659731 5.342774 5.654929 4.489542 2.188467 8 N 2.551626 5.245104 7.422210 2.772583 4.368213 9 N 9.343159 12.665872 13.182601 9.019005 10.136175 10 C 7.239543 5.854296 6.192787 4.061822 2.083728 11 C 6.630869 4.036177 5.244434 3.802651 1.344331 12 C 4.115614 2.998296 5.823541 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699384 3.806734 5.596521 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941681 4.272223 17 C 1.718857 6.326521 9.535129 4.993435 5.945034 18 C 2.540488 6.335484 8.796190 4.092164 5.346444 19 C 8.188875 11.555009 12.284595 7.989972 9.143599 20 C 3.985441 7.619115 9.500135 4.767176 6.045195 21 C 4.700882 8.698788 10.849491 6.083547 7.030425 22 C 6.073392 9.922649 11.649560 6.968658 7.933037 23 C 6.759394 10.192998 11.238594 6.773084 7.976174 24 C 6.291685 9.294132 9.942396 5.621159 7.121994 25 C 4.977410 7.978126 9.001749 4.486713 6.107197 26 C 5.270905 2.370839 3.620097 2.358620 3.018026 27 C 6.426838 3.619339 2.345802 2.651700 3.659311 28 C 7.588975 4.071502 1.345110 4.034664 4.673407 29 C 7.831940 3.614321 2.348999 4.945556 5.146962 30 C 6.918255 2.344078 3.605030 4.794922 4.710621 31 C 5.604863 1.357647 4.059144 3.681562 3.682007 32 H 8.023416 6.928555 6.845234 4.787927 3.125689 33 H 6.819186 3.438958 5.032978 4.289856 2.133996 34 H 4.132135 4.774889 5.743795 0.976401 3.217460 35 H 2.844802 2.275914 6.218300 3.354302 4.120773 36 H 2.454510 7.238908 10.613587 6.056401 6.873044 37 H 4.424727 8.703144 11.371392 6.582778 7.281436 38 H 6.770794 10.780633 12.695125 7.988288 8.778791 39 H 7.115424 9.737769 9.787227 5.807991 7.447711 40 H 4.918460 7.365561 7.997099 3.640514 5.614169 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863665 4.503623 2.588884 5.988262 6.114437 43 H 7.352676 2.554187 4.505509 5.761390 5.438075 44 H 4.186789 2.294646 6.135006 3.358376 2.074481 45 H 3.531368 3.821050 6.767483 2.727197 2.041911 46 H 4.197092 4.643897 5.470879 2.616255 5.173631 47 H 3.436919 4.391510 6.571435 3.936281 5.960085 48 H 4.593323 3.476460 4.882471 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419208 0.000000 9 N 9.138660 11.217021 7.629187 0.000000 10 C 1.317411 1.358429 5.721559 9.899883 0.000000 11 C 2.201082 1.318472 5.658722 11.301886 2.086848 12 C 2.437046 3.602312 3.365562 10.023474 3.474633 13 C 3.303868 4.414918 2.970346 10.007211 4.296103 14 C 4.611633 5.898671 2.477257 10.047360 5.729756 15 C 5.740770 6.933439 3.180366 10.373139 6.783886 16 C 4.716236 6.434488 1.300155 8.886155 5.985933 17 C 6.047328 8.056288 2.302716 7.749961 7.359893 18 C 5.244130 7.367373 1.381575 6.857869 6.545410 19 C 8.212054 10.349600 6.489084 1.157180 9.059059 20 C 5.617461 7.852277 2.467263 5.384278 6.834047 21 C 6.519714 8.768095 3.729685 4.825832 7.691260 22 C 7.235720 9.480784 4.874563 3.504871 8.297557 23 C 7.158526 9.363094 5.087010 2.591483 8.126890 24 C 6.343753 8.507781 4.253805 3.506637 7.315445 25 C 5.520843 7.713428 2.875406 4.828102 6.628036 26 C 4.036639 4.379923 4.430532 11.347596 4.669404 27 C 4.412747 4.486479 5.193969 11.529018 4.795577 28 C 5.497084 5.065817 6.539955 12.845624 5.645944 29 C 6.187001 5.527419 7.208931 13.926433 6.320126 30 C 5.925658 5.437294 6.684401 13.786366 6.224635 31 C 4.917538 4.882545 5.358350 12.561316 5.447602 32 H 2.097936 2.150607 6.340534 9.595743 1.080922 33 H 3.229944 2.145013 6.156725 12.250648 3.146001 34 H 3.225611 5.004232 1.936116 8.158027 4.360077 35 H 5.091037 6.137947 3.317046 10.938855 6.149104 36 H 6.920495 8.950663 3.344906 7.700856 8.217659 37 H 6.888302 9.090960 4.065647 5.629527 8.084783 38 H 8.062936 10.287560 5.831205 3.485584 9.092199 39 H 6.602343 8.652972 4.894024 3.488954 7.453210 40 H 5.116525 7.203818 2.530365 5.641518 6.201735 41 H 4.204294 4.547558 4.946234 10.732411 4.596306 42 H 7.133382 6.252674 8.281699 14.929384 7.144982 43 H 6.718434 6.108075 7.438955 14.691263 6.991569 44 H 3.263193 3.959247 4.078584 10.952977 4.120610 45 H 2.518840 4.181065 2.755396 9.197138 3.744999 46 H 5.634513 6.954940 3.005719 9.655965 6.660075 47 H 6.637031 7.922935 3.472512 10.548022 7.742517 48 H 6.093245 6.951987 4.187391 11.338406 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386066 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894690 3.919095 2.561956 1.535120 0.000000 16 C 5.459875 2.976360 2.526769 1.506824 2.481730 17 C 7.235587 4.807743 4.826262 3.916738 4.666109 18 C 6.679412 4.390978 4.277587 3.673322 4.351212 19 C 10.347857 8.952911 8.929080 8.921614 9.276511 20 C 7.381920 5.363305 5.288547 4.937794 5.488802 21 C 8.360741 6.397277 6.525899 6.143979 6.774988 22 C 9.232026 7.472158 7.590723 7.341204 7.891813 23 C 9.231183 7.661793 7.625736 7.539918 7.941500 24 C 8.353601 6.824166 6.600948 6.600311 6.883965 25 C 7.386248 5.631939 5.348994 5.240458 5.573514 26 C 3.311775 2.515201 1.525465 2.537184 2.999012 27 C 3.726371 3.582284 2.535855 3.621213 3.663816 28 C 4.387846 4.717551 3.805882 4.764230 4.654446 29 C 4.697806 5.074806 4.347837 5.118539 5.095036 30 C 4.370280 4.385466 3.844169 4.417122 4.637817 31 C 3.680516 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461070 5.222074 6.632731 7.633726 33 H 1.080404 2.863026 3.589629 4.877044 5.918842 34 H 4.372613 2.656767 1.930886 2.491874 3.088193 35 H 4.918774 2.740788 2.164122 1.091901 2.153851 36 H 8.159114 5.768796 5.885698 4.952569 5.662798 37 H 8.603340 6.548648 6.813802 6.306292 7.047970 38 H 10.065448 8.330725 8.550147 8.270628 8.869492 39 H 8.601460 7.280844 6.943094 7.076736 7.226824 40 H 6.842820 5.148921 4.636347 4.618213 4.802264 41 H 4.011866 3.827208 2.732014 3.865215 3.817210 42 H 5.528085 6.121651 5.430623 6.168658 6.058335 43 H 5.016718 5.061877 4.689567 5.088411 5.348850 44 H 2.727280 1.089853 2.184439 2.817561 4.228833 45 H 3.299549 1.089373 2.176967 2.735079 4.180678 46 H 6.067416 4.219744 2.781302 2.168488 1.091173 47 H 6.848256 4.712323 3.512176 2.172051 1.091955 48 H 5.883353 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718030 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933471 3.763015 2.452834 2.418638 25 C 4.159881 3.753806 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297675 6.772068 27 C 4.878536 7.245948 6.567124 10.543414 7.385569 28 C 6.128154 8.532916 7.915707 11.880052 8.763041 29 C 6.575904 8.988719 8.556738 12.921622 9.554521 30 C 5.869211 8.216298 7.963635 12.731318 9.095979 31 C 4.530113 6.858606 6.612028 11.486152 7.766588 32 H 6.769407 7.957524 7.055250 8.848970 7.132089 33 H 5.741948 7.651899 7.229657 11.266989 8.081221 34 H 2.453673 4.203966 3.189470 7.101994 3.792258 35 H 2.120112 4.265580 4.331561 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821024 2.742539 2.723922 4.582049 2.157934 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183448 5.870705 4.631869 2.673202 3.401298 40 H 3.782025 4.021518 2.685945 4.591381 2.147494 41 H 4.901567 7.150113 6.297529 9.789725 6.929757 42 H 7.639266 10.054104 9.632433 13.940129 10.624545 43 H 6.509124 8.770628 8.658552 13.618185 9.865808 44 H 3.392223 5.164220 5.014744 9.866615 6.127691 45 H 2.565420 3.951439 3.545405 8.112939 4.480139 46 H 2.769608 4.794692 4.199916 8.596325 5.102753 47 H 2.685560 4.465644 4.390918 9.442415 5.585120 48 H 3.436811 5.699335 5.407595 10.257414 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036412 9.076687 9.033582 7.932783 6.724821 27 C 8.709881 9.618354 9.377320 8.163368 7.079391 28 C 10.090015 11.000061 10.736940 9.502250 8.441015 29 C 10.843804 11.852833 11.716168 10.536992 9.395251 30 C 10.318884 11.426605 11.451799 10.367487 9.138364 31 C 8.964754 10.095013 10.179226 9.145858 7.886329 32 H 7.897637 8.335354 8.060510 7.304330 6.809274 33 H 9.087486 10.043679 10.099973 9.205135 8.157502 34 H 5.115480 6.004649 5.847296 4.733856 3.548315 35 H 6.797518 8.066119 8.394967 7.543242 6.170637 36 H 2.929024 4.246044 5.260267 5.270407 4.274567 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272987 9.067211 8.694540 7.427780 6.444697 42 H 11.920680 12.919058 12.754175 11.554662 10.434250 43 H 11.041211 12.201039 12.310004 11.272533 10.010944 44 H 7.082610 8.235391 8.546612 7.776895 6.547505 45 H 5.411791 6.506793 6.803251 6.090263 4.907005 46 H 6.456043 7.444767 7.324449 6.170506 4.939501 47 H 6.779970 7.937457 8.092201 7.129673 5.816563 48 H 7.837404 8.941971 8.944478 7.836969 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640671 5.631271 6.456290 7.219578 7.227875 33 H 3.152513 3.658049 4.063092 4.065672 3.606346 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308861 8.321404 9.603041 10.028555 9.212129 37 H 8.334651 9.148370 10.513997 11.153671 10.504670 38 H 10.052129 10.639407 12.022781 12.845457 12.372783 39 H 8.157758 8.204704 9.491505 10.619033 10.590727 40 H 5.910520 6.148711 7.488516 8.492628 8.328164 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912107 4.966481 4.032639 45 H 3.460641 4.489142 5.708232 6.127471 5.420825 46 H 3.319631 3.649806 4.730407 5.436796 5.220576 47 H 4.009144 4.725439 5.636446 5.960557 5.409209 48 H 2.672754 3.194920 3.929406 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486577 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990309 4.953310 0.000000 35 H 2.825545 7.126419 4.792957 3.492464 0.000000 36 H 7.857268 8.765735 8.580898 5.244063 5.209953 37 H 9.128973 8.358111 9.264638 5.643377 6.806764 38 H 11.025930 9.087185 10.880738 7.026870 8.932874 39 H 9.444493 7.352819 9.477946 5.017997 8.082222 40 H 7.134385 6.450950 7.574953 2.764723 5.631649 41 H 3.363251 5.289452 4.212931 3.180145 4.519881 42 H 3.383837 8.000939 4.830073 6.932881 6.050254 43 H 2.132238 8.015195 4.114575 6.555060 4.560109 44 H 2.794214 5.157317 2.689417 3.641584 2.568124 45 H 4.096460 4.594621 3.789560 2.556006 3.026356 46 H 4.243852 7.403126 6.244668 2.663190 3.059891 47 H 4.431887 8.588541 6.842336 3.894752 2.516293 48 H 3.073294 7.889840 5.746795 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316794 0.000000 38 H 4.709058 2.456947 0.000000 39 H 6.282031 4.950820 4.296449 0.000000 40 H 4.743473 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822794 10.110562 7.366430 5.468128 42 H 11.089899 12.235986 13.916824 11.595870 9.511459 43 H 9.717334 11.142996 13.115256 11.548791 9.243326 44 H 6.059909 7.092775 9.040073 8.291406 6.109513 45 H 4.859926 5.513405 7.323192 6.660632 4.598729 46 H 5.802607 6.887146 8.469300 6.397197 4.059789 47 H 5.352932 6.961937 8.866375 7.548840 5.158658 48 H 6.692607 8.111353 9.929695 8.104578 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965378 4.506816 0.000000 45 H 4.571993 7.185129 6.065811 1.770810 0.000000 46 H 3.491026 6.391105 6.054258 4.763601 4.407401 47 H 4.894165 6.874333 5.987933 4.915776 4.826607 48 H 3.557142 5.135884 4.550705 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793945941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000037 -0.000002 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3096 759. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000109 0.000000034 -0.000000154 2 9 0.000000251 0.000000594 0.000000328 3 9 0.000000187 0.000000694 0.000000170 4 8 -0.000000012 -0.000000026 0.000000104 5 7 0.000000181 -0.000000082 0.000000536 6 7 0.000000090 -0.000000131 0.000000430 7 7 0.000000524 -0.000000082 0.000000641 8 7 -0.000000069 -0.000000054 -0.000000181 9 7 -0.000000443 -0.000001320 -0.000000549 10 6 0.000000228 -0.000000204 0.000000499 11 6 0.000000283 0.000000054 0.000000598 12 6 0.000000251 0.000000156 0.000000325 13 6 0.000000066 0.000000216 0.000000144 14 6 -0.000000001 0.000000327 -0.000000105 15 6 -0.000000124 0.000000456 -0.000000267 16 6 -0.000000053 0.000000103 -0.000000167 17 6 -0.000000159 -0.000000196 -0.000000236 18 6 -0.000000219 -0.000000280 -0.000000237 19 6 -0.000000451 -0.000001084 -0.000000611 20 6 -0.000000264 -0.000000452 -0.000000325 21 6 -0.000000299 -0.000000687 -0.000000310 22 6 -0.000000326 -0.000000844 -0.000000358 23 6 -0.000000338 -0.000000917 -0.000000427 24 6 -0.000000331 -0.000000737 -0.000000510 25 6 -0.000000179 -0.000000522 -0.000000411 26 6 0.000000132 0.000000452 0.000000108 27 6 0.000000109 0.000000463 0.000000119 28 6 0.000000207 0.000000667 0.000000181 29 6 0.000000234 0.000000852 0.000000330 30 6 0.000000285 0.000000811 0.000000364 31 6 0.000000225 0.000000588 0.000000234 32 1 0.000000238 -0.000000400 0.000000582 33 1 0.000000366 0.000000291 0.000000619 34 1 -0.000000057 0.000000086 -0.000000179 35 1 0.000000096 0.000000421 0.000000023 36 1 -0.000000176 -0.000000301 -0.000000300 37 1 -0.000000200 -0.000000661 -0.000000301 38 1 -0.000000340 -0.000001018 -0.000000415 39 1 -0.000000351 -0.000000745 -0.000000498 40 1 -0.000000262 -0.000000386 -0.000000352 41 1 0.000000065 0.000000349 0.000000061 42 1 0.000000324 0.000000994 0.000000357 43 1 0.000000339 0.000000948 0.000000440 44 1 0.000000244 0.000000175 0.000000400 45 1 0.000000071 -0.000000073 0.000000205 46 1 -0.000000103 0.000000344 -0.000000332 47 1 -0.000000104 0.000000514 -0.000000361 48 1 -0.000000027 0.000000612 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -2.91D-11 DEPred=-2.43D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.71754398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 0.00000 0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 -0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00001 -0.00001 3.11611 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000019 0.000004 NO Predicted change in Energy=-1.197396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927250 6.670272 2 9 0 -1.999782 10.813991 2.821646 3 9 0 2.357983 9.390869 -0.063536 4 8 0 1.085910 8.421956 4.459200 5 7 0 1.126921 11.192010 5.092792 6 7 0 2.131397 10.913701 5.954354 7 7 0 2.718916 12.602294 4.577003 8 7 0 -0.490006 7.382039 6.489535 9 7 0 3.765249 4.253764 11.995096 10 6 0 3.058266 11.782566 5.605699 11 6 0 1.499068 12.197935 4.282329 12 6 0 -0.103092 10.428072 5.111495 13 6 0 -0.055684 9.191853 4.174608 14 6 0 -1.349056 8.335758 4.370749 15 6 0 -1.361821 7.112871 3.442860 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192349 7.232023 8.032916 18 6 0 -0.872892 7.015627 7.765423 19 6 0 2.983653 4.723233 11.282514 20 6 0 0.122261 6.433586 8.683380 21 6 0 -0.113966 6.374930 10.060929 22 6 0 0.817842 5.813053 10.915499 23 6 0 2.013638 5.304238 10.400057 24 6 0 2.264823 5.365332 9.026991 25 6 0 1.323988 5.926379 8.180233 26 6 0 0.064274 9.651574 2.725018 27 6 0 1.173751 9.302383 1.959470 28 6 0 1.274968 9.743788 0.651899 29 6 0 0.308090 10.531842 0.054439 30 6 0 -0.803975 10.887748 0.806874 31 6 0 -0.902306 10.445331 2.112532 32 1 0 4.010764 11.832249 6.114296 33 1 0 0.857156 12.599577 3.511677 34 1 0 0.928655 7.988719 5.319976 35 1 0 -2.207873 8.968115 4.136645 36 1 0 -2.742475 7.007097 8.933752 37 1 0 -1.027080 6.786636 10.475320 38 1 0 0.628458 5.773521 11.981767 39 1 0 3.192761 4.971425 8.629086 40 1 0 1.513678 5.968950 7.115004 41 1 0 1.952160 8.688733 2.391538 42 1 0 0.426744 10.856159 -0.972140 43 1 0 -1.595483 11.502512 0.395466 44 1 0 -0.928329 11.083143 4.832849 45 1 0 -0.246557 10.104542 6.141777 46 1 0 -0.475974 6.499787 3.616244 47 1 0 -2.249467 6.504252 3.627344 48 1 0 -1.371542 7.421349 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475603 3.882946 5.598869 2.841887 0.000000 6 N 5.959731 5.185599 6.211712 3.088256 1.352301 7 N 7.659733 5.342791 5.654920 4.489522 2.188467 8 N 2.551626 5.245105 7.422208 2.772580 4.368206 9 N 9.343158 12.665873 13.182596 9.019003 10.136165 10 C 7.239535 5.854309 6.192805 4.061816 2.083728 11 C 6.630877 4.036192 5.244415 3.802630 1.344332 12 C 4.115619 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699383 3.806730 5.596520 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272220 17 C 1.718857 6.326524 9.535128 4.993433 5.945030 18 C 2.540488 6.335486 8.796188 4.092161 5.346437 19 C 8.188875 11.555010 12.284590 7.989969 9.143588 20 C 3.985441 7.619116 9.500132 4.767172 6.045185 21 C 4.700883 8.698780 10.849479 6.083534 7.030395 22 C 6.073393 9.922642 11.649549 6.968646 7.933009 23 C 6.759393 10.192998 11.238589 6.773081 7.976163 24 C 6.291683 9.294140 9.942400 5.621166 7.122003 25 C 4.977408 7.978136 9.001754 4.486722 6.107209 26 C 5.270907 2.370839 3.620097 2.358620 3.018032 27 C 6.426839 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673413 29 C 7.831943 3.614321 2.348999 4.945557 5.146970 30 C 6.918259 2.344078 3.605030 4.794922 4.710629 31 C 5.604866 1.357647 4.059144 3.681562 3.682016 32 H 8.023403 6.928568 6.845263 4.787924 3.125689 33 H 6.819204 3.438976 5.032934 4.289830 2.133997 34 H 4.132133 4.774888 5.743796 0.976401 3.217451 35 H 2.844803 2.275913 6.218303 3.354302 4.120774 36 H 2.454510 7.238913 10.613587 6.056399 6.873041 37 H 4.424730 8.703129 11.371375 6.582758 7.281391 38 H 6.770796 10.780621 12.695109 7.988272 8.778751 39 H 7.115422 9.737784 9.787237 5.808006 7.447735 40 H 4.918457 7.365578 7.997113 3.640538 5.614203 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863668 4.503623 2.588884 5.988263 6.114445 43 H 7.352680 2.554187 4.505509 5.761390 5.438084 44 H 4.186804 2.294644 6.135000 3.358376 2.074482 45 H 3.531366 3.821044 6.767486 2.727201 2.041910 46 H 4.197092 4.643892 5.470873 2.616255 5.173628 47 H 3.436916 4.391508 6.571434 3.936281 5.960084 48 H 4.593321 3.476454 4.882473 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430667 6.419192 0.000000 9 N 9.138643 11.216990 7.629187 0.000000 10 C 1.317411 1.358429 5.721541 9.899852 0.000000 11 C 2.201082 1.318472 5.658712 11.301866 2.086848 12 C 2.437045 3.602312 3.365563 10.023477 3.474633 13 C 3.303874 4.414911 2.970345 10.007211 4.296103 14 C 4.611632 5.898667 2.477257 10.047360 5.729753 15 C 5.740774 6.933431 3.180368 10.373142 6.783885 16 C 4.716228 6.434482 1.300155 8.886155 5.985923 17 C 6.047310 8.056282 2.302716 7.749960 7.359877 18 C 5.244111 7.367358 1.381575 6.857869 6.545389 19 C 8.212036 10.349569 6.489084 1.157180 9.059028 20 C 5.617440 7.852255 2.467263 5.384278 6.834020 21 C 6.519667 8.768052 3.729682 4.825832 7.691206 22 C 7.235675 9.480739 4.874560 3.504870 8.297503 23 C 7.158506 9.363065 5.087010 2.591483 8.126859 24 C 6.343761 8.507774 4.253807 3.506637 7.315441 25 C 5.520854 7.713426 2.875410 4.828102 6.628037 26 C 4.036655 4.379923 4.430531 11.347595 4.669415 27 C 4.412769 4.486471 5.193967 11.529015 4.795590 28 C 5.497108 5.065815 6.539953 12.845620 5.645963 29 C 6.187024 5.527426 7.208930 13.926431 6.320147 30 C 5.925677 5.437307 6.684401 13.786365 6.224655 31 C 4.917553 4.882556 5.358349 12.561315 5.447618 32 H 2.097935 2.150607 6.340513 9.595703 1.080922 33 H 3.229944 2.145013 6.156719 12.250632 3.146001 34 H 3.225608 5.004210 1.936112 8.158026 4.360063 35 H 5.091035 6.137950 3.317046 10.938855 6.149104 36 H 6.920476 8.950658 3.344905 7.700853 8.217641 37 H 6.888234 9.090903 4.065641 5.629527 8.084712 38 H 8.062877 10.287502 5.831201 3.485584 9.092130 39 H 6.602373 8.652980 4.894028 3.488954 7.453227 40 H 5.116566 7.203839 2.530372 5.641518 6.201764 41 H 4.204316 4.547541 4.946231 10.732407 4.596314 42 H 7.133406 6.252681 8.281699 14.929381 7.145005 43 H 6.718450 6.108094 7.438955 14.691262 6.991590 44 H 3.263190 3.959252 4.078591 10.952985 4.120610 45 H 2.518835 4.181066 2.755399 9.197148 3.744996 46 H 5.634517 6.954925 3.005722 9.655969 6.660071 47 H 6.637031 7.922929 3.472513 10.548022 7.742513 48 H 6.093255 6.951982 4.187393 11.338409 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894682 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235589 4.807747 4.826263 3.916739 4.666110 18 C 6.679405 4.390981 4.277586 3.673322 4.351213 19 C 10.347838 8.952914 8.929080 8.921615 9.276513 20 C 7.381907 5.363307 5.288546 4.937795 5.488804 21 C 8.360710 6.397263 6.525889 6.143976 6.774993 22 C 9.231994 7.472147 7.590714 7.341201 7.891817 23 C 9.231165 7.661795 7.625736 7.539919 7.941502 24 C 8.353601 6.824183 6.600957 6.600314 6.883964 25 C 7.386252 5.631958 5.349004 5.240462 5.573512 26 C 3.311768 2.515201 1.525466 2.537184 2.999010 27 C 3.726355 3.582285 2.535855 3.621213 3.663815 28 C 4.387833 4.717551 3.805883 4.764231 4.654444 29 C 4.697802 5.074806 4.347838 5.118539 5.095033 30 C 4.370285 4.385465 3.844169 4.417123 4.637814 31 C 3.680521 3.103679 2.557369 3.122408 3.617489 32 H 3.130246 4.461069 5.222076 6.632728 7.633726 33 H 1.080404 2.863028 3.589615 4.877041 5.918829 34 H 4.372593 2.656767 1.930886 2.491874 3.088196 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768800 5.885699 4.952570 5.662798 37 H 8.603297 6.548621 6.813784 6.306286 7.047976 38 H 10.065406 8.330705 8.550133 8.270624 8.869498 39 H 8.601473 7.280872 6.943110 7.076742 7.226821 40 H 6.842843 5.148958 4.636370 4.618221 4.802259 41 H 4.011842 3.827209 2.732014 3.865216 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058333 43 H 5.016729 5.061875 4.689567 5.088411 5.348846 44 H 2.727286 1.089852 2.184439 2.817565 4.228835 45 H 3.299552 1.089373 2.176967 2.735076 4.180677 46 H 6.067401 4.219744 2.781300 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764736 10.297673 6.772067 27 C 4.878536 7.245948 6.567122 10.543411 7.385566 28 C 6.128154 8.532916 7.915705 11.880049 8.763039 29 C 6.575905 8.988720 8.556738 12.921619 9.554519 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530114 6.858608 6.612028 11.486151 7.766587 32 H 6.769394 7.957500 7.055223 8.848930 7.132055 33 H 5.741950 7.651910 7.229656 11.266974 8.081214 34 H 2.453671 4.203963 3.189466 7.101992 3.792255 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639267 10.054105 9.632432 13.940126 10.624543 43 H 6.509125 8.770630 8.658553 13.618184 9.865808 44 H 3.392233 5.164233 5.014754 9.866623 6.127700 45 H 2.565419 3.951440 3.545408 8.112948 4.480144 46 H 2.769609 4.794695 4.199919 8.596328 5.102757 47 H 2.685560 4.465643 4.390918 9.442415 5.585121 48 H 3.436812 5.699336 5.407597 10.257417 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033580 7.932790 6.724830 27 C 8.709870 9.618344 9.377317 8.163374 7.079398 28 C 10.090004 11.000051 10.736937 9.502255 8.441021 29 C 10.843794 11.852823 11.716165 10.536997 9.395258 30 C 10.318875 11.426597 11.451798 10.367494 9.138372 31 C 8.964745 10.095006 10.179226 9.145865 7.886337 32 H 7.897572 8.335288 8.060470 7.304322 6.809271 33 H 9.087464 10.043656 10.099960 9.205135 8.157507 34 H 5.115468 6.004638 5.847294 4.733864 3.548325 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694535 7.427785 6.444702 42 H 11.920670 12.919049 12.754172 11.554667 10.434257 43 H 11.041203 12.201031 12.310003 11.272540 10.010952 44 H 7.082604 8.235387 8.546620 7.776916 6.547529 45 H 5.411778 6.506785 6.803260 6.090288 4.907032 46 H 6.456051 7.444775 7.324453 6.170506 4.939500 47 H 6.779977 7.937464 8.092202 7.129666 5.816555 48 H 7.837408 8.941975 8.944481 7.836970 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640686 5.631291 6.456316 7.219606 7.227899 33 H 3.152493 3.658013 4.063055 4.065647 3.606338 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760880 4.035742 4.987515 5.043780 4.091858 36 H 7.308863 8.321404 9.603042 10.028557 9.212132 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052115 10.639392 12.022766 12.845443 12.372770 39 H 8.157772 8.204717 9.491517 10.619045 10.590741 40 H 5.910539 6.148728 7.488532 8.492643 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032632 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319626 3.649800 4.730401 5.436790 5.220570 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194921 3.929407 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486595 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990297 4.953288 0.000000 35 H 2.825546 7.126417 4.792964 3.492463 0.000000 36 H 7.857272 8.765710 8.580913 5.244059 5.209954 37 H 9.128956 8.358027 9.264608 5.643357 6.806756 38 H 11.025918 9.087101 10.880706 7.026855 8.932869 39 H 9.444507 7.352837 9.477955 5.018013 8.082228 40 H 7.134402 6.450979 7.574972 2.764751 5.631657 41 H 3.363251 5.289468 4.212890 3.180146 4.519882 42 H 3.383837 8.000970 4.830048 6.932881 6.050256 43 H 2.132238 8.015220 4.114579 6.555059 4.560111 44 H 2.794209 5.157316 2.689428 3.641585 2.568127 45 H 4.096457 4.594618 3.789566 2.556010 3.026348 46 H 4.243846 7.403124 6.244646 2.663194 3.059891 47 H 4.431885 8.588537 6.842329 3.894753 2.516295 48 H 3.073289 7.889848 5.746780 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110546 7.366442 5.468145 42 H 11.089901 12.235970 13.916810 11.595882 9.511473 43 H 9.717338 11.142981 13.115244 11.548804 9.243342 44 H 6.059924 7.092757 9.040061 8.291436 6.109550 45 H 4.859927 5.513376 7.323174 6.660669 4.598774 46 H 5.802609 6.887156 8.469310 6.397194 4.059781 47 H 5.352931 6.961949 8.866386 7.548829 5.158641 48 H 6.692607 8.111357 9.929700 8.104578 5.718507 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965370 4.506809 0.000000 45 H 4.571997 7.185128 6.065806 1.770809 0.000000 46 H 3.491021 6.391099 6.054252 4.763602 4.407403 47 H 4.894164 6.874333 5.987932 4.915780 4.826604 48 H 3.557145 5.135883 4.550700 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795716307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000042 0.000000118 -0.000000157 2 9 0.000000225 0.000000612 0.000000310 3 9 0.000000135 0.000000693 0.000000195 4 8 0.000000046 0.000000190 -0.000000083 5 7 0.000000263 0.000000196 0.000000310 6 7 0.000000405 -0.000000501 0.000000426 7 7 -0.000000024 -0.000000065 0.000000767 8 7 -0.000000156 -0.000000134 -0.000000213 9 7 -0.000000590 -0.000001213 -0.000000712 10 6 0.000000321 -0.000000222 0.000000541 11 6 0.000000455 0.000000248 0.000000485 12 6 0.000000009 -0.000000000 0.000000247 13 6 0.000000081 0.000000199 0.000000063 14 6 -0.000000010 0.000000296 -0.000000023 15 6 -0.000000038 0.000000449 -0.000000239 16 6 -0.000000044 0.000000088 -0.000000101 17 6 -0.000000158 -0.000000190 -0.000000242 18 6 -0.000000102 -0.000000253 -0.000000282 19 6 -0.000000075 -0.000001336 -0.000000207 20 6 -0.000000213 -0.000000510 -0.000000309 21 6 -0.000000262 -0.000000696 -0.000000410 22 6 -0.000000549 -0.000000852 -0.000000409 23 6 -0.000000433 -0.000000851 -0.000000578 24 6 -0.000000269 -0.000000649 -0.000000587 25 6 -0.000000375 -0.000000415 -0.000000379 26 6 0.000000161 0.000000440 0.000000242 27 6 0.000000170 0.000000473 0.000000127 28 6 0.000000200 0.000000678 0.000000183 29 6 0.000000289 0.000000824 0.000000323 30 6 0.000000291 0.000000822 0.000000316 31 6 0.000000178 0.000000676 0.000000271 32 1 0.000000274 -0.000000428 0.000000583 33 1 0.000000387 0.000000221 0.000000748 34 1 -0.000000031 -0.000000113 0.000000017 35 1 0.000000039 0.000000408 0.000000020 36 1 -0.000000201 -0.000000274 -0.000000295 37 1 -0.000000257 -0.000000722 -0.000000294 38 1 -0.000000359 -0.000001099 -0.000000391 39 1 -0.000000289 -0.000000687 -0.000000486 40 1 -0.000000197 -0.000000297 -0.000000376 41 1 0.000000078 0.000000330 0.000000057 42 1 0.000000303 0.000000984 0.000000373 43 1 0.000000346 0.000000940 0.000000419 44 1 0.000000196 0.000000223 0.000000355 45 1 0.000000152 -0.000000062 0.000000284 46 1 -0.000000148 0.000000357 -0.000000326 47 1 -0.000000146 0.000000484 -0.000000362 48 1 -0.000000036 0.000000619 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000091 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= 6.64D-11 DEPred=-1.20D-11 R=-5.54D+00 Trust test=-5.54D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.05652045D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.898950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927260 6.670275 2 9 0 -1.999759 10.814013 2.821670 3 9 0 2.357964 9.390842 -0.063551 4 8 0 1.085915 8.421932 4.459191 5 7 0 1.126945 11.192008 5.092767 6 7 0 2.131470 10.913679 5.954266 7 7 0 2.718889 12.602343 4.576959 8 7 0 -0.490007 7.382040 6.489543 9 7 0 3.765230 4.253763 11.995121 10 6 0 3.058306 11.782574 5.605600 11 6 0 1.499033 12.197975 4.282330 12 6 0 -0.103060 10.428058 5.111505 13 6 0 -0.055671 9.191843 4.174610 14 6 0 -1.349051 8.335761 4.370755 15 6 0 -1.361830 7.112873 3.442868 16 6 0 -1.474881 7.878249 5.800919 17 6 0 -2.192355 7.232027 8.032919 18 6 0 -0.872897 7.015626 7.765430 19 6 0 2.983636 4.723230 11.282536 20 6 0 0.122252 6.433583 8.683390 21 6 0 -0.114018 6.374846 10.060928 22 6 0 0.817787 5.812969 10.915501 23 6 0 2.013624 5.304235 10.400074 24 6 0 2.264852 5.365409 9.027020 25 6 0 1.324018 5.926454 8.180259 26 6 0 0.064281 9.651570 2.725022 27 6 0 1.173748 9.302368 1.959465 28 6 0 1.274960 9.743774 0.651894 29 6 0 0.308086 10.531839 0.054443 30 6 0 -0.803969 10.887758 0.806887 31 6 0 -0.902294 10.445341 2.112545 32 1 0 4.010830 11.832251 6.114150 33 1 0 0.857074 12.599640 3.511728 34 1 0 0.928663 7.988698 5.319968 35 1 0 -2.207864 8.968126 4.136653 36 1 0 -2.742485 7.007106 8.933753 37 1 0 -1.027165 6.786487 10.475311 38 1 0 0.628368 5.773374 11.981761 39 1 0 3.192821 4.971566 8.629126 40 1 0 1.513743 5.969086 7.115038 41 1 0 1.952153 8.688707 2.391525 42 1 0 0.426736 10.856156 -0.972137 43 1 0 -1.595472 11.502532 0.395487 44 1 0 -0.928310 11.083124 4.832886 45 1 0 -0.246493 10.104520 6.141788 46 1 0 -0.475991 6.499779 3.616253 47 1 0 -2.249483 6.504265 3.627352 48 1 0 -1.371547 7.421351 2.396181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714309 5.416611 0.000000 4 O 4.651226 4.233782 4.797092 0.000000 5 N 5.475621 3.882917 5.598859 2.841905 0.000000 6 N 5.959787 5.185571 6.211638 3.088241 1.352301 7 N 7.659748 5.342734 5.654939 4.489577 2.188467 8 N 2.551626 5.245101 7.422215 2.772587 4.368224 9 N 9.343160 12.665867 13.182623 9.019013 10.136187 10 C 7.239582 5.854264 6.192749 4.061834 2.083728 11 C 6.630873 4.036140 5.244467 3.802689 1.344332 12 C 4.115623 2.998295 5.823544 2.421511 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994131 5.875222 2.438095 3.848377 15 C 3.699377 3.806741 5.596516 2.956012 5.055246 16 C 1.735502 4.215463 7.167332 2.941683 4.272233 17 C 1.718857 6.326518 9.535131 4.993442 5.945056 18 C 2.540488 6.335482 8.796196 4.092171 5.346463 19 C 8.188877 11.555004 12.284615 7.989980 9.143611 20 C 3.985441 7.619111 9.500146 4.767183 6.045212 21 C 4.700880 8.698798 10.849517 6.083573 7.030481 22 C 6.073390 9.922656 11.649588 6.968682 7.933087 23 C 6.759395 10.192993 11.238611 6.773092 7.976188 24 C 6.291688 9.294114 9.942398 5.621147 7.121969 25 C 4.977414 7.978108 9.001746 4.486697 6.107168 26 C 5.270905 2.370839 3.620097 2.358620 3.018017 27 C 6.426838 3.619339 2.345802 2.651700 3.659306 28 C 7.588973 4.071502 1.345110 4.034664 4.673398 29 C 7.831936 3.614321 2.348999 4.945556 5.146947 30 C 6.918252 2.344078 3.605030 4.794922 4.710601 31 C 5.604862 1.357647 4.059144 3.681562 3.681989 32 H 8.023466 6.928522 6.845175 4.787932 3.125689 33 H 6.819171 3.438916 5.033059 4.289906 2.133996 34 H 4.132143 4.774888 5.743796 0.976400 3.217473 35 H 2.844801 2.275915 6.218295 3.354301 4.120771 36 H 2.454508 7.238905 10.613589 6.056409 6.873068 37 H 4.424723 8.703168 11.371428 6.582818 7.281524 38 H 6.770790 10.780648 12.695162 7.988321 8.778862 39 H 7.115429 9.737742 9.787218 5.807964 7.447656 40 H 4.918468 7.365529 7.997079 3.640469 5.614100 41 H 6.570814 4.507722 2.585551 2.257604 3.774149 42 H 8.863660 4.503623 2.588884 5.988262 6.114421 43 H 7.352672 2.554187 4.505509 5.761391 5.438053 44 H 4.186776 2.294649 6.135024 3.358377 2.074480 45 H 3.531394 3.821062 6.767479 2.727187 2.041913 46 H 4.197084 4.643904 5.470878 2.616251 5.173637 47 H 3.436907 4.391516 6.571428 3.936278 5.960088 48 H 4.593316 3.476470 4.882462 3.360996 5.266108 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430704 6.419234 0.000000 9 N 9.138685 11.217074 7.629189 0.000000 10 C 1.317411 1.358429 5.721590 9.899935 0.000000 11 C 2.201082 1.318472 5.658737 11.301915 2.086848 12 C 2.437047 3.602312 3.365553 10.023460 3.474634 13 C 3.303858 4.414927 2.970345 10.007212 4.296100 14 C 4.611637 5.898676 2.477258 10.047364 5.729761 15 C 5.740766 6.933449 3.180371 10.373152 6.783888 16 C 4.716260 6.434504 1.300155 8.886157 5.985958 17 C 6.047381 8.056319 2.302716 7.749962 7.359946 18 C 5.244173 7.367407 1.381576 6.857870 6.545458 19 C 8.212083 10.349651 6.489086 1.157180 9.059112 20 C 5.617503 7.852318 2.467264 5.384279 6.834099 21 C 6.519808 8.768181 3.729691 4.825832 7.691366 22 C 7.235804 9.480870 4.874567 3.504871 8.297660 23 C 7.158558 9.363143 5.087012 2.591484 8.126944 24 C 6.343730 8.507785 4.253802 3.506638 7.315442 25 C 5.520818 7.713425 2.875401 4.828103 6.628029 26 C 4.036608 4.379917 4.430534 11.347602 4.669379 27 C 4.412708 4.486488 5.193973 11.529032 4.795549 28 C 5.497039 5.065815 6.539958 12.845640 5.645905 29 C 6.186957 5.527396 7.208933 13.926445 6.320079 30 C 5.925621 5.437257 6.684401 13.786371 6.224590 31 C 4.917508 4.882516 5.358349 12.561318 5.447567 32 H 2.097935 2.150607 6.340571 9.595812 1.080922 33 H 3.229944 2.145012 6.156733 12.250673 3.146001 34 H 3.225614 5.004267 1.936122 8.158033 4.360099 35 H 5.091042 6.137939 3.317046 10.938856 6.149104 36 H 6.920556 8.950695 3.344906 7.700858 8.217717 37 H 6.888435 9.091076 4.065657 5.629525 8.084927 38 H 8.063048 10.287672 5.831211 3.485584 9.092333 39 H 6.602276 8.652944 4.894019 3.488956 7.453163 40 H 5.116442 7.203771 2.530355 5.641519 6.201671 41 H 4.204257 4.547588 4.946239 10.732428 4.596289 42 H 7.133336 6.252647 8.281701 14.929397 7.144931 43 H 6.718398 6.108028 7.438954 14.691265 6.991521 44 H 3.263198 3.959241 4.078560 10.952949 4.120610 45 H 2.518851 4.181065 2.755382 9.197106 3.745005 46 H 5.634507 6.954962 3.005724 9.655981 6.660082 47 H 6.637033 7.922943 3.472518 10.548037 7.742522 48 H 6.093230 6.951988 4.187395 11.338418 6.996017 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386080 1.551852 0.000000 14 C 4.799594 2.545370 1.563387 0.000000 15 C 5.894701 3.919095 2.561955 1.535120 0.000000 16 C 5.459882 2.976358 2.526769 1.506824 2.481730 17 C 7.235600 4.807747 4.826266 3.916737 4.666105 18 C 6.679430 4.390975 4.277589 3.673322 4.351213 19 C 10.347886 8.952898 8.929082 8.921618 9.276522 20 C 7.381943 5.363297 5.288549 4.937796 5.488807 21 C 8.360799 6.397299 6.525919 6.143986 6.774986 22 C 9.232083 7.472173 7.590740 7.341210 7.891814 23 C 9.231210 7.661780 7.625738 7.539922 7.941510 24 C 8.353593 6.824125 6.600932 6.600310 6.883982 25 C 7.386234 5.631895 5.348974 5.240456 5.573531 26 C 3.311782 2.515202 1.525465 2.537183 2.999013 27 C 3.726400 3.582286 2.535855 3.621211 3.663814 28 C 4.387867 4.717554 3.805882 4.764228 4.654443 29 C 4.697807 5.074809 4.347837 5.118537 5.095035 30 C 4.370262 4.385468 3.844169 4.417121 4.637819 31 C 3.680498 3.103680 2.557369 3.122408 3.617495 32 H 3.130246 4.461070 5.222069 6.632737 7.633725 33 H 1.080404 2.863025 3.589651 4.877046 5.918859 34 H 4.372645 2.656762 1.930885 2.491875 3.088193 35 H 4.918764 2.740791 2.164122 1.091901 2.153851 36 H 8.159126 5.768801 5.885702 4.952568 5.662792 37 H 8.603424 6.548697 6.813837 6.306303 7.047963 38 H 10.065525 8.330756 8.550172 8.270636 8.869490 39 H 8.601427 7.280783 6.943065 7.076732 7.226847 40 H 6.842771 5.148847 4.636307 4.618206 4.802291 41 H 4.011910 3.827210 2.732014 3.865213 3.817206 42 H 5.528084 6.121654 5.430623 6.168655 6.058334 43 H 5.016687 5.061878 4.689568 5.088410 5.348853 44 H 2.727270 1.089852 2.184438 2.817551 4.228828 45 H 3.299546 1.089373 2.176966 2.735087 4.180682 46 H 6.067439 4.219743 2.781302 2.168488 1.091173 47 H 6.848263 4.712323 3.512176 2.172051 1.091955 48 H 5.883360 4.245272 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606433 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227102 0.000000 21 C 4.718034 3.027716 2.501161 3.716937 1.398887 22 C 5.973329 4.402722 3.771968 2.452172 2.418936 23 C 6.320399 5.197121 4.266405 1.434304 2.792798 24 C 5.541452 4.933476 3.763016 2.452834 2.418638 25 C 4.159879 3.753812 2.486929 3.718360 1.398057 26 C 3.869732 6.254628 5.764740 10.297680 6.772071 27 C 4.878537 7.245951 6.567129 10.543427 7.385577 28 C 6.128154 8.532917 7.915711 11.880067 8.763049 29 C 6.575903 8.988718 8.556740 12.921632 9.554526 30 C 5.869210 8.216296 7.963635 12.731323 9.095980 31 C 4.530112 6.858605 6.612028 11.486154 7.766588 32 H 6.769436 7.957590 7.055310 8.849041 7.132157 33 H 5.741945 7.651892 7.229661 11.267012 8.081232 34 H 2.453678 4.203975 3.189479 7.102000 3.792267 35 H 2.120112 4.265579 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204634 6.597070 2.932291 37 H 4.821031 2.742527 2.723923 4.582048 2.157935 38 H 6.859808 5.067297 4.644829 2.671892 3.401659 39 H 6.183446 5.870712 4.631870 2.673203 3.401299 40 H 3.782021 4.021528 2.685946 4.591381 2.147494 41 H 4.901568 7.150118 6.297536 9.789741 6.929768 42 H 7.639264 10.054102 9.632435 13.940141 10.624550 43 H 6.509122 8.770624 8.658551 13.618186 9.865807 44 H 3.392204 5.164201 5.014721 9.866588 6.127666 45 H 2.565426 3.951452 3.545400 8.112909 4.480121 46 H 2.769608 4.794688 4.199917 8.596339 5.102759 47 H 2.685560 4.465637 4.390919 9.442429 5.585126 48 H 3.436811 5.699331 5.407597 10.257426 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036432 9.076705 9.033586 7.932772 6.724808 27 C 8.709904 9.618378 9.377331 8.163363 7.079382 28 C 10.090038 11.000085 10.736952 9.502247 8.441008 29 C 10.843824 11.852853 11.716176 10.536986 9.395242 30 C 10.318899 11.426620 11.451803 10.367477 9.138352 31 C 8.964770 10.095027 10.179227 9.145845 7.886314 32 H 7.897765 8.335481 8.060581 7.304334 6.809273 33 H 9.087524 10.043719 10.099992 9.205128 8.157489 34 H 5.115506 6.004671 5.847303 4.733844 3.548298 35 H 6.797523 8.066124 8.394968 7.543238 6.170632 36 H 2.929013 4.246037 5.260270 5.270417 4.274577 37 H 1.083974 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390061 3.866814 3.388712 2.141090 1.082824 41 H 8.273014 9.067239 8.694555 7.427778 6.444690 42 H 11.920700 12.919079 12.754184 11.554658 10.434243 43 H 11.041224 12.201051 12.310005 11.272522 10.010931 44 H 7.082611 8.235387 8.546585 7.776845 6.547452 45 H 5.411808 6.506799 6.803224 6.090204 4.906944 46 H 6.456042 7.444770 7.324462 6.170528 4.939523 47 H 6.779960 7.937453 8.092213 7.129700 5.816591 48 H 7.837404 8.941974 8.944488 7.836984 6.554109 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640639 5.631230 6.456234 7.219517 7.227821 33 H 3.152546 3.658116 4.063158 4.065712 3.606351 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760877 4.035736 4.987508 5.043773 4.091852 36 H 7.308863 8.321407 9.603042 10.028553 9.212126 37 H 8.334683 9.148405 10.514031 11.153701 10.504697 38 H 10.052155 10.639439 12.022814 12.845485 12.372806 39 H 8.157736 8.204687 9.491491 10.619017 10.590707 40 H 5.910488 6.148683 7.488493 8.492604 8.328139 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734535 3.980741 4.912124 4.966499 4.032654 45 H 3.460642 4.489139 5.708231 6.127474 5.420832 46 H 3.319634 3.649807 4.730408 5.436799 5.220581 47 H 4.009144 4.725436 5.636441 5.960554 5.409209 48 H 2.672754 3.194914 3.929401 4.240289 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486536 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990328 4.953346 0.000000 35 H 2.825542 7.126420 4.792940 3.492466 0.000000 36 H 7.857267 8.765812 8.580887 5.244073 5.209951 37 H 9.129001 8.358281 9.264696 5.643415 6.806775 38 H 11.025952 9.087349 10.880794 7.026900 8.932881 39 H 9.444469 7.352771 9.477921 5.017970 8.082215 40 H 7.134355 6.450886 7.574913 2.764675 5.631640 41 H 3.363251 5.289419 4.213010 3.180145 4.519877 42 H 3.383837 8.000872 4.830111 6.932881 6.050249 43 H 2.132238 8.015139 4.114558 6.555060 4.560106 44 H 2.794226 5.157319 2.689401 3.641576 2.568116 45 H 4.096466 4.594629 3.789552 2.555989 3.026373 46 H 4.243858 7.403128 6.244701 2.663190 3.059891 47 H 4.431888 8.588546 6.842344 3.894754 2.516293 48 H 3.073298 7.889824 5.746815 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316764 0.000000 38 H 4.709045 2.456945 0.000000 39 H 6.282044 4.950820 4.296449 0.000000 40 H 4.743489 4.291363 4.950474 2.471197 0.000000 41 H 8.226066 8.822833 10.110599 7.366414 5.468100 42 H 11.089897 12.236017 13.916853 11.595856 9.511437 43 H 9.717329 11.143021 13.115276 11.548770 9.243301 44 H 6.059890 7.092801 9.040084 8.291339 6.109438 45 H 4.859940 5.513457 7.323216 6.660551 4.598637 46 H 5.802602 6.887138 8.469298 6.397227 4.059824 47 H 5.352924 6.961914 8.866362 7.548880 5.158705 48 H 6.692602 8.111350 9.929695 8.104598 5.718530 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471079 5.965396 4.506830 0.000000 45 H 4.571985 7.185132 6.065819 1.770810 0.000000 46 H 3.491024 6.391108 6.054264 4.763596 4.407398 47 H 4.894160 6.874329 5.987934 4.915767 4.826613 48 H 3.557133 5.135881 4.550710 4.420699 4.742860 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303116 0.0724358 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4787187765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000051 -0.000014 0.000023 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3540 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2965 2758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000072 0.000000027 -0.000000164 2 9 0.000000285 0.000000567 0.000000317 3 9 0.000000230 0.000000694 0.000000135 4 8 0.000000028 -0.000000066 0.000000075 5 7 0.000000206 -0.000000036 0.000000355 6 7 0.000000088 -0.000000005 0.000000540 7 7 0.000000543 -0.000000118 0.000000429 8 7 -0.000000107 0.000000000 -0.000000195 9 7 -0.000000439 -0.000001314 -0.000000574 10 6 0.000000146 -0.000000315 0.000000616 11 6 0.000000263 0.000000029 0.000000846 12 6 0.000000237 -0.000000067 0.000000275 13 6 0.000000013 0.000000398 0.000000092 14 6 0.000000071 0.000000281 -0.000000035 15 6 -0.000000098 0.000000507 -0.000000230 16 6 -0.000000003 0.000000031 -0.000000122 17 6 -0.000000244 -0.000000222 -0.000000253 18 6 -0.000000172 -0.000000241 -0.000000301 19 6 -0.000000579 -0.000001017 -0.000000696 20 6 -0.000000225 -0.000000495 -0.000000263 21 6 -0.000000257 -0.000000647 -0.000000347 22 6 -0.000000110 -0.000000934 -0.000000450 23 6 -0.000000381 -0.000000891 -0.000000438 24 6 -0.000000370 -0.000000749 -0.000000334 25 6 -0.000000210 -0.000000582 -0.000000387 26 6 0.000000100 0.000000444 0.000000164 27 6 0.000000159 0.000000450 0.000000105 28 6 0.000000113 0.000000661 0.000000290 29 6 0.000000277 0.000000881 0.000000264 30 6 0.000000299 0.000000793 0.000000357 31 6 0.000000191 0.000000601 0.000000322 32 1 0.000000267 -0.000000363 0.000000591 33 1 0.000000364 0.000000291 0.000000578 34 1 -0.000000056 0.000000061 -0.000000129 35 1 0.000000067 0.000000464 -0.000000002 36 1 -0.000000163 -0.000000314 -0.000000277 37 1 -0.000000225 -0.000000624 -0.000000297 38 1 -0.000000325 -0.000001002 -0.000000434 39 1 -0.000000386 -0.000000752 -0.000000492 40 1 -0.000000268 -0.000000383 -0.000000386 41 1 0.000000057 0.000000372 0.000000043 42 1 0.000000305 0.000000999 0.000000368 43 1 0.000000329 0.000000946 0.000000429 44 1 0.000000243 0.000000244 0.000000330 45 1 0.000000098 -0.000000050 0.000000204 46 1 -0.000000128 0.000000355 -0.000000341 47 1 -0.000000134 0.000000482 -0.000000361 48 1 -0.000000026 0.000000607 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 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 0.000000258 RMS 0.000000071 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.18D-11 DEPred=-8.90D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.27060134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55008 0.44992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93257 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 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-0.00000 0.00000 3.14044 D97 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 D98 -3.13462 0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00395 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12552 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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=-4.561943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927252 6.670273 2 9 0 -1.999769 10.814004 2.821660 3 9 0 2.357972 9.390853 -0.063545 4 8 0 1.085912 8.421942 4.459194 5 7 0 1.126935 11.192008 5.092779 6 7 0 2.131439 10.913687 5.954306 7 7 0 2.718904 12.602318 4.576978 8 7 0 -0.490007 7.382040 6.489540 9 7 0 3.765239 4.253768 11.995111 10 6 0 3.058290 11.782568 5.605644 11 6 0 1.499051 12.197956 4.282330 12 6 0 -0.103074 10.428064 5.111501 13 6 0 -0.055677 9.191847 4.174609 14 6 0 -1.349054 8.335760 4.370752 15 6 0 -1.361828 7.112873 3.442864 16 6 0 -1.474882 7.878246 5.800916 17 6 0 -2.192353 7.232021 8.032916 18 6 0 -0.872895 7.015625 7.765427 19 6 0 2.983644 4.723235 11.282527 20 6 0 0.122256 6.433584 8.683385 21 6 0 -0.113996 6.374882 10.060928 22 6 0 0.817811 5.813007 10.915500 23 6 0 2.013631 5.304239 10.400067 24 6 0 2.264841 5.365378 9.027008 25 6 0 1.324006 5.926423 8.180248 26 6 0 0.064278 9.651572 2.725020 27 6 0 1.173749 9.302374 1.959467 28 6 0 1.274963 9.743780 0.651896 29 6 0 0.308088 10.531841 0.054441 30 6 0 -0.803972 10.887754 0.806882 31 6 0 -0.902299 10.445337 2.112540 32 1 0 4.010803 11.832247 6.114214 33 1 0 0.857112 12.599612 3.511706 34 1 0 0.928659 7.988708 5.319972 35 1 0 -2.207868 8.968122 4.136651 36 1 0 -2.742482 7.007096 8.933750 37 1 0 -1.027129 6.786550 10.475314 38 1 0 0.628407 5.773439 11.981764 39 1 0 3.192797 4.971509 8.629110 40 1 0 1.513716 5.969029 7.115023 41 1 0 1.952155 8.688717 2.391530 42 1 0 0.426739 10.856158 -0.972138 43 1 0 -1.595477 11.502524 0.395479 44 1 0 -0.928318 11.083133 4.832870 45 1 0 -0.246521 10.104529 6.141783 46 1 0 -0.475986 6.499783 3.616247 47 1 0 -2.249478 6.504261 3.627348 48 1 0 -1.371548 7.421352 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475617 3.882930 5.598865 2.841897 0.000000 6 N 5.959765 5.185584 6.211672 3.088248 1.352301 7 N 7.659745 5.342759 5.654930 4.489552 2.188467 8 N 2.551626 5.245102 7.422212 2.772583 4.368215 9 N 9.343159 12.665868 13.182611 9.019008 10.136174 10 C 7.239564 5.854284 6.192774 4.061826 2.083728 11 C 6.630878 4.036164 5.244445 3.802663 1.344332 12 C 4.115624 2.998295 5.823543 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498450 14 C 2.846417 2.994129 5.875224 2.438095 3.848376 15 C 3.699377 3.806735 5.596517 2.956015 5.055245 16 C 1.735502 4.215465 7.167332 2.941681 4.272228 17 C 1.718857 6.326522 9.535130 4.993438 5.945047 18 C 2.540488 6.335484 8.796193 4.092166 5.346451 19 C 8.188876 11.555005 12.284604 7.989975 9.143598 20 C 3.985441 7.619113 9.500140 4.767178 6.045199 21 C 4.700881 8.698790 10.849500 6.083556 7.030442 22 C 6.073391 9.922650 11.649571 6.968666 7.933051 23 C 6.759394 10.192994 11.238601 6.773086 7.976175 24 C 6.291686 9.294125 9.942398 5.621154 7.121981 25 C 4.977411 7.978119 9.001749 4.486707 6.107183 26 C 5.270907 2.370839 3.620097 2.358620 3.018024 27 C 6.426839 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034664 4.673405 29 C 7.831940 3.614321 2.348999 4.945557 5.146958 30 C 6.918256 2.344078 3.605030 4.794922 4.710614 31 C 5.604865 1.357647 4.059144 3.681562 3.682001 32 H 8.023441 6.928543 6.845214 4.787928 3.125689 33 H 6.819189 3.438943 5.033004 4.289873 2.133996 34 H 4.132139 4.774888 5.743796 0.976401 3.217463 35 H 2.844802 2.275914 6.218299 3.354301 4.120772 36 H 2.454509 7.238910 10.613588 6.056405 6.873059 37 H 4.424726 8.703151 11.371405 6.582792 7.281466 38 H 6.770793 10.780636 12.695139 7.988300 8.778812 39 H 7.115426 9.737760 9.787226 5.807981 7.447687 40 H 4.918463 7.365550 7.997093 3.640498 5.614142 41 H 6.570814 4.507722 2.585551 2.257605 3.774149 42 H 8.863664 4.503623 2.588884 5.988263 6.114432 43 H 7.352677 2.554187 4.505509 5.761391 5.438067 44 H 4.186792 2.294646 6.135013 3.358377 2.074481 45 H 3.531385 3.821053 6.767482 2.727193 2.041912 46 H 4.197085 4.643898 5.470875 2.616253 5.173633 47 H 3.436908 4.391512 6.571431 3.936280 5.960086 48 H 4.593316 3.476462 4.882467 3.361002 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419214 0.000000 9 N 9.138663 11.217032 7.629189 0.000000 10 C 1.317411 1.358429 5.721567 9.899893 0.000000 11 C 2.201082 1.318472 5.658725 11.301890 2.086848 12 C 2.437046 3.602312 3.365556 10.023466 3.474634 13 C 3.303865 4.414919 2.970345 10.007211 4.296101 14 C 4.611635 5.898671 2.477257 10.047363 5.729757 15 C 5.740770 6.933441 3.180371 10.373150 6.783886 16 C 4.716246 6.434494 1.300155 8.886156 5.985943 17 C 6.047352 8.056305 2.302716 7.749961 7.359917 18 C 5.244146 7.367385 1.381575 6.857870 6.545427 19 C 8.212058 10.349611 6.489085 1.157180 9.059070 20 C 5.617474 7.852289 2.467264 5.384279 6.834063 21 C 6.519745 8.768123 3.729687 4.825832 7.691295 22 C 7.235745 9.480811 4.874564 3.504871 8.297589 23 C 7.158532 9.363105 5.087011 2.591484 8.126902 24 C 6.343739 8.507775 4.253805 3.506638 7.315437 25 C 5.520830 7.713421 2.875405 4.828103 6.628028 26 C 4.036629 4.379920 4.430532 11.347598 4.669395 27 C 4.412736 4.486480 5.193970 11.529024 4.795567 28 C 5.497070 5.065815 6.539956 12.845631 5.645931 29 C 6.186987 5.527409 7.208931 13.926438 6.320109 30 C 5.925646 5.437279 6.684401 13.786368 6.224619 31 C 4.917528 4.882534 5.358349 12.561316 5.447590 32 H 2.097935 2.150607 6.340544 9.595759 1.080922 33 H 3.229944 2.145012 6.156726 12.250651 3.146001 34 H 3.225610 5.004240 1.936117 8.158029 4.360082 35 H 5.091039 6.137943 3.317046 10.938855 6.149103 36 H 6.920523 8.950682 3.344906 7.700856 8.217687 37 H 6.888347 9.091001 4.065650 5.629526 8.084833 38 H 8.062972 10.287596 5.831207 3.485584 9.092242 39 H 6.602313 8.652954 4.894023 3.488955 7.453185 40 H 5.116492 7.203796 2.530363 5.641518 6.201707 41 H 4.204284 4.547566 4.946235 10.732419 4.596300 42 H 7.133368 6.252662 8.281700 14.929390 7.144964 43 H 6.718421 6.108057 7.438954 14.691263 6.991552 44 H 3.263194 3.959246 4.078573 10.952963 4.120610 45 H 2.518844 4.181066 2.755388 9.197123 3.745001 46 H 5.634512 6.954945 3.005726 9.655979 6.660077 47 H 6.637033 7.922936 3.472518 10.548033 7.742518 48 H 6.093242 6.951985 4.187395 11.338417 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799591 2.545370 1.563387 0.000000 15 C 5.894692 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976360 2.526769 1.506824 2.481730 17 C 7.235597 4.807749 4.826265 3.916738 4.666106 18 C 6.679419 4.390978 4.277588 3.673322 4.351214 19 C 10.347861 8.952903 8.929080 8.921617 9.276521 20 C 7.381926 5.363301 5.288547 4.937796 5.488807 21 C 8.360759 6.397283 6.525905 6.143982 6.774990 22 C 9.232043 7.472161 7.590728 7.341206 7.891817 23 C 9.231188 7.661785 7.625736 7.539921 7.941509 24 C 8.353593 6.824148 6.600942 6.600312 6.883977 25 C 7.386239 5.631921 5.348987 5.240459 5.573525 26 C 3.311776 2.515201 1.525466 2.537184 2.999011 27 C 3.726380 3.582286 2.535855 3.621212 3.663814 28 C 4.387852 4.717553 3.805883 4.764229 4.654443 29 C 4.697805 5.074808 4.347837 5.118538 5.095033 30 C 4.370273 4.385467 3.844169 4.417122 4.637816 31 C 3.680509 3.103679 2.557369 3.122407 3.617491 32 H 3.130246 4.461070 5.222072 6.632732 7.633726 33 H 1.080404 2.863026 3.589636 4.877044 5.918846 34 H 4.372621 2.656764 1.930885 2.491875 3.088196 35 H 4.918770 2.740789 2.164121 1.091901 2.153851 36 H 8.159126 5.768803 5.885702 4.952569 5.662794 37 H 8.603368 6.548664 6.813814 6.306295 7.047969 38 H 10.065472 8.330733 8.550155 8.270631 8.869495 39 H 8.601442 7.280819 6.943084 7.076737 7.226839 40 H 6.842799 5.148894 4.636333 4.618213 4.802280 41 H 4.011880 3.827209 2.732014 3.865214 3.817208 42 H 5.528084 6.121652 5.430623 6.168656 6.058333 43 H 5.016706 5.061877 4.689567 5.088411 5.348849 44 H 2.727277 1.089852 2.184438 2.817557 4.228831 45 H 3.299549 1.089373 2.176967 2.735082 4.180680 46 H 6.067422 4.219744 2.781301 2.168488 1.091173 47 H 6.848258 4.712323 3.512176 2.172051 1.091955 48 H 5.883354 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753808 2.486928 3.718360 1.398057 26 C 3.869732 6.254628 5.764738 10.297677 6.772069 27 C 4.878536 7.245950 6.567126 10.543420 7.385572 28 C 6.128154 8.532917 7.915709 11.880059 8.763044 29 C 6.575904 8.988719 8.556739 12.921626 9.554523 30 C 5.869211 8.216299 7.963635 12.731319 9.095979 31 C 4.530113 6.858607 6.612028 11.486152 7.766587 32 H 6.769418 7.957553 7.055271 8.848987 7.132110 33 H 5.741948 7.651902 7.229659 11.266992 8.081223 34 H 2.453675 4.203970 3.189473 7.101996 3.792261 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821025 2.742536 2.723923 4.582049 2.157935 38 H 6.859805 5.067302 4.644829 2.671891 3.401659 39 H 6.183448 5.870707 4.631869 2.673202 3.401299 40 H 3.782025 4.021521 2.685945 4.591381 2.147494 41 H 4.901567 7.150115 6.297532 9.789732 6.929761 42 H 7.639265 10.054104 9.632434 13.940134 10.624547 43 H 6.509123 8.770628 8.658552 13.618185 9.865807 44 H 3.392218 5.164218 5.014736 9.866602 6.127681 45 H 2.565423 3.951449 3.545404 8.112925 4.480131 46 H 2.769609 4.794690 4.199919 8.596338 5.102760 47 H 2.685560 4.465638 4.390919 9.442425 5.585125 48 H 3.436812 5.699332 5.407597 10.257425 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036419 9.076693 9.033583 7.932779 6.724817 27 C 8.709889 9.618363 9.377325 8.163367 7.079389 28 C 10.090023 11.000070 10.736945 9.502251 8.441013 29 C 10.843811 11.852840 11.716171 10.536991 9.395248 30 C 10.318888 11.426610 11.451800 10.367484 9.138360 31 C 8.964759 10.095017 10.179226 9.145853 7.886324 32 H 7.897679 8.335394 8.060528 7.304323 6.809267 33 H 9.087497 10.043690 10.099975 9.205128 8.157494 34 H 5.115489 6.004657 5.847299 4.733852 3.548309 35 H 6.797519 8.066120 8.394968 7.543241 6.170636 36 H 2.929021 4.246041 5.260268 5.270409 4.274569 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272997 9.067222 8.694546 7.427780 6.444695 42 H 11.920687 12.919065 12.754179 11.554662 10.434249 43 H 11.041214 12.201042 12.310003 11.272529 10.010940 44 H 7.082608 8.235386 8.546599 7.776874 6.547485 45 H 5.411795 6.506792 6.803238 6.090239 4.906981 46 H 6.456048 7.444775 7.324461 6.170522 4.939516 47 H 6.779969 7.937459 8.092211 7.129689 5.816578 48 H 7.837407 8.941976 8.944487 7.836981 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640660 5.631257 6.456271 7.219557 7.227856 33 H 3.152523 3.658071 4.063113 4.065684 3.606346 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760879 4.035739 4.987512 5.043776 4.091855 36 H 7.308863 8.321406 9.603042 10.028556 9.212129 37 H 8.334661 9.148382 10.514009 11.153681 10.504678 38 H 10.052137 10.639418 12.022793 12.845467 12.372790 39 H 8.157751 8.204699 9.491502 10.619029 10.590721 40 H 5.910510 6.148702 7.488509 8.492621 8.328157 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980732 4.912113 4.966488 4.032644 45 H 3.460641 4.489141 5.708232 6.127472 5.420827 46 H 3.319630 3.649803 4.730403 5.436793 5.220575 47 H 4.009143 4.725436 5.636443 5.960554 5.409208 48 H 2.672754 3.194917 3.929403 4.240288 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486562 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435657 4.990313 4.953320 0.000000 35 H 2.825544 7.126418 4.792950 3.492464 0.000000 36 H 7.857270 8.765770 8.580901 5.244067 5.209952 37 H 9.128981 8.358170 9.264658 5.643390 6.806766 38 H 11.025937 9.087238 10.880754 7.026880 8.932875 39 H 9.444485 7.352793 9.477932 5.017988 8.082221 40 H 7.134375 6.450921 7.574936 2.764707 5.631648 41 H 3.363251 5.289441 4.212957 3.180146 4.519879 42 H 3.383837 8.000916 4.830084 6.932881 6.050252 43 H 2.132238 8.015175 4.114568 6.555059 4.560108 44 H 2.794218 5.157318 2.689413 3.641579 2.568120 45 H 4.096462 4.594625 3.789558 2.555998 3.026361 46 H 4.243851 7.403126 6.244677 2.663194 3.059891 47 H 4.431886 8.588542 6.842337 3.894755 2.516294 48 H 3.073293 7.889835 5.746799 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.709054 2.456946 0.000000 39 H 6.282034 4.950820 4.296449 0.000000 40 H 4.743477 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822808 10.110576 7.366426 5.468119 42 H 11.089899 12.235996 13.916834 11.595867 9.511453 43 H 9.717334 11.143003 13.115262 11.548784 9.243318 44 H 6.059908 7.092783 9.040074 8.291380 6.109486 45 H 4.859937 5.513422 7.323197 6.660600 4.598695 46 H 5.802604 6.887147 8.469305 6.397217 4.059809 47 H 5.352925 6.961930 8.866374 7.548861 5.158681 48 H 6.692603 8.111353 9.929698 8.104593 5.718523 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965384 4.506821 0.000000 45 H 4.571991 7.185131 6.065813 1.770810 0.000000 46 H 3.491022 6.391102 6.054257 4.763599 4.407401 47 H 4.894162 6.874330 5.987933 4.915772 4.826609 48 H 3.557139 5.135881 4.550704 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790957614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000025 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000066 0.000000065 -0.000000145 2 9 0.000000244 0.000000596 0.000000309 3 9 0.000000166 0.000000698 0.000000177 4 8 0.000000014 0.000000097 -0.000000006 5 7 0.000000305 0.000000176 0.000000356 6 7 0.000000245 -0.000000331 0.000000400 7 7 0.000000109 0.000000011 0.000000584 8 7 -0.000000086 -0.000000091 -0.000000159 9 7 -0.000000542 -0.000001246 -0.000000663 10 6 0.000000217 -0.000000335 0.000000657 11 6 0.000000430 0.000000067 0.000000593 12 6 0.000000137 0.000000033 0.000000299 13 6 0.000000088 0.000000218 0.000000078 14 6 0.000000020 0.000000303 -0.000000061 15 6 -0.000000065 0.000000468 -0.000000239 16 6 -0.000000068 0.000000090 -0.000000133 17 6 -0.000000182 -0.000000203 -0.000000253 18 6 -0.000000150 -0.000000261 -0.000000269 19 6 -0.000000204 -0.000001252 -0.000000341 20 6 -0.000000222 -0.000000501 -0.000000279 21 6 -0.000000289 -0.000000653 -0.000000417 22 6 -0.000000459 -0.000000836 -0.000000392 23 6 -0.000000379 -0.000000883 -0.000000527 24 6 -0.000000289 -0.000000698 -0.000000561 25 6 -0.000000341 -0.000000469 -0.000000403 26 6 0.000000124 0.000000464 0.000000190 27 6 0.000000159 0.000000461 0.000000128 28 6 0.000000203 0.000000655 0.000000214 29 6 0.000000261 0.000000858 0.000000302 30 6 0.000000277 0.000000812 0.000000362 31 6 0.000000196 0.000000645 0.000000260 32 1 0.000000296 -0.000000395 0.000000595 33 1 0.000000392 0.000000241 0.000000689 34 1 -0.000000038 -0.000000035 -0.000000058 35 1 0.000000048 0.000000427 0.000000014 36 1 -0.000000173 -0.000000291 -0.000000305 37 1 -0.000000225 -0.000000695 -0.000000301 38 1 -0.000000341 -0.000001067 -0.000000388 39 1 -0.000000317 -0.000000716 -0.000000486 40 1 -0.000000225 -0.000000333 -0.000000372 41 1 0.000000066 0.000000344 0.000000052 42 1 0.000000308 0.000000992 0.000000365 43 1 0.000000346 0.000000943 0.000000426 44 1 0.000000193 0.000000227 0.000000344 45 1 0.000000113 -0.000000060 0.000000263 46 1 -0.000000131 0.000000354 -0.000000329 47 1 -0.000000138 0.000000487 -0.000000361 48 1 -0.000000032 0.000000618 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 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 0.000000213 RMS 0.000000035 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.82D-11 DEPred=-4.56D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.87697295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11014 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11368 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13594 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0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11714 0.00000 0.00000 -0.00000 -0.00000 -3.11714 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00160 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.489399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927249 6.670271 2 9 0 -1.999763 10.814011 2.821666 3 9 0 2.357966 9.390846 -0.063550 4 8 0 1.085913 8.421935 4.459191 5 7 0 1.126942 11.192006 5.092774 6 7 0 2.131456 10.913679 5.954287 7 7 0 2.718900 12.602326 4.576970 8 7 0 -0.490007 7.382041 6.489542 9 7 0 3.765237 4.253773 11.995118 10 6 0 3.058301 11.782566 5.605625 11 6 0 1.499046 12.197963 4.282331 12 6 0 -0.103066 10.428060 5.111503 13 6 0 -0.055675 9.191845 4.174609 14 6 0 -1.349054 8.335762 4.370754 15 6 0 -1.361833 7.112875 3.442864 16 6 0 -1.474882 7.878247 5.800917 17 6 0 -2.192356 7.232017 8.032915 18 6 0 -0.872897 7.015624 7.765428 19 6 0 2.983642 4.723238 11.282533 20 6 0 0.122254 6.433584 8.683387 21 6 0 -0.114008 6.374863 10.060927 22 6 0 0.817798 5.812988 10.915501 23 6 0 2.013629 5.304242 10.400071 24 6 0 2.264849 5.365400 9.027015 25 6 0 1.324014 5.926444 8.180254 26 6 0 0.064279 9.651571 2.725020 27 6 0 1.173747 9.302370 1.959465 28 6 0 1.274960 9.743776 0.651894 29 6 0 0.308086 10.531841 0.054442 30 6 0 -0.803970 10.887758 0.806885 31 6 0 -0.902297 10.445340 2.112543 32 1 0 4.010819 11.832243 6.114185 33 1 0 0.857098 12.599624 3.511718 34 1 0 0.928661 7.988703 5.319970 35 1 0 -2.207866 8.968126 4.136653 36 1 0 -2.742486 7.007091 8.933748 37 1 0 -1.027150 6.786514 10.475311 38 1 0 0.628385 5.773405 11.981762 39 1 0 3.192813 4.971547 8.629120 40 1 0 1.513733 5.969064 7.115032 41 1 0 1.952152 8.688709 2.391526 42 1 0 0.426736 10.856158 -0.972137 43 1 0 -1.595474 11.502531 0.395484 44 1 0 -0.928312 11.083129 4.832878 45 1 0 -0.246507 10.104524 6.141786 46 1 0 -0.475992 6.499782 3.616246 47 1 0 -2.249485 6.504266 3.627349 48 1 0 -1.371553 7.421355 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651226 4.233782 4.797092 0.000000 5 N 5.475624 3.882924 5.598863 2.841901 0.000000 6 N 5.959780 5.185578 6.211657 3.088245 1.352301 7 N 7.659752 5.342748 5.654937 4.489565 2.188467 8 N 2.551626 5.245101 7.422213 2.772584 4.368217 9 N 9.343160 12.665866 13.182617 9.019010 10.136175 10 C 7.239577 5.854275 6.192765 4.061830 2.083728 11 C 6.630882 4.036153 5.244457 3.802675 1.344332 12 C 4.115629 2.998295 5.823543 2.421511 1.448062 13 C 4.044339 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994130 5.875223 2.438095 3.848376 15 C 3.699374 3.806737 5.596516 2.956014 5.055246 16 C 1.735502 4.215465 7.167332 2.941682 4.272231 17 C 1.718857 6.326522 9.535130 4.993441 5.945055 18 C 2.540488 6.335483 8.796194 4.092169 5.346457 19 C 8.188877 11.555003 12.284609 7.989977 9.143599 20 C 3.985441 7.619112 9.500142 4.767180 6.045203 21 C 4.700880 8.698794 10.849509 6.083565 7.030461 22 C 6.073390 9.922652 11.649580 6.968674 7.933067 23 C 6.759395 10.192992 11.238606 6.773088 7.976177 24 C 6.291687 9.294118 9.942397 5.621149 7.121968 25 C 4.977413 7.978112 9.001746 4.486700 6.107170 26 C 5.270908 2.370839 3.620097 2.358620 3.018021 27 C 6.426839 3.619339 2.345802 2.651700 3.659309 28 C 7.588974 4.071502 1.345110 4.034664 4.673403 29 C 7.831939 3.614321 2.348999 4.945557 5.146953 30 C 6.918256 2.344078 3.605030 4.794922 4.710608 31 C 5.604866 1.357647 4.059144 3.681562 3.681996 32 H 8.023458 6.928533 6.845199 4.787930 3.125689 33 H 6.819186 3.438930 5.033031 4.289889 2.133996 34 H 4.132142 4.774888 5.743797 0.976400 3.217466 35 H 2.844802 2.275914 6.218297 3.354301 4.120771 36 H 2.454509 7.238910 10.613589 6.056408 6.873068 37 H 4.424724 8.703160 11.371418 6.582806 7.281496 38 H 6.770792 10.780642 12.695151 7.988311 8.778836 39 H 7.115427 9.737749 9.787220 5.807970 7.447663 40 H 4.918465 7.365538 7.997084 3.640480 5.614113 41 H 6.570814 4.507722 2.585551 2.257605 3.774150 42 H 8.863663 4.503623 2.588884 5.988262 6.114428 43 H 7.352677 2.554187 4.505509 5.761391 5.438061 44 H 4.186791 2.294647 6.135018 3.358377 2.074480 45 H 3.531395 3.821057 6.767481 2.727191 2.041912 46 H 4.197082 4.643899 5.470874 2.616252 5.173635 47 H 3.436902 4.391513 6.571429 3.936279 5.960087 48 H 4.593313 3.476464 4.882465 3.361000 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430691 6.419220 0.000000 9 N 9.138667 11.217044 7.629189 0.000000 10 C 1.317411 1.358429 5.721575 9.899905 0.000000 11 C 2.201083 1.318472 5.658728 11.301896 2.086848 12 C 2.437047 3.602312 3.365553 10.023460 3.474634 13 C 3.303862 4.414923 2.970344 10.007211 4.296101 14 C 4.611635 5.898674 2.477258 10.047364 5.729759 15 C 5.740768 6.933445 3.180373 10.373155 6.783887 16 C 4.716253 6.434499 1.300155 8.886157 5.985950 17 C 6.047369 8.056315 2.302716 7.749961 7.359934 18 C 5.244158 7.367395 1.381576 6.857870 6.545441 19 C 8.212063 10.349623 6.489086 1.157180 9.059082 20 C 5.617484 7.852300 2.467264 5.384279 6.834077 21 C 6.519774 8.768151 3.729689 4.825832 7.691328 22 C 7.235771 9.480837 4.874566 3.504871 8.297620 23 C 7.158538 9.363117 5.087011 2.591484 8.126915 24 C 6.343725 8.507771 4.253804 3.506638 7.315429 25 C 5.520816 7.713415 2.875404 4.828103 6.628019 26 C 4.036620 4.379919 4.430532 11.347600 4.669389 27 C 4.412724 4.486485 5.193971 11.529028 4.795560 28 C 5.497057 5.065817 6.539957 12.845635 5.645920 29 C 6.186974 5.527404 7.208932 13.926441 6.320096 30 C 5.925635 5.437270 6.684401 13.786369 6.224606 31 C 4.917519 4.882526 5.358349 12.561316 5.447579 32 H 2.097935 2.150607 6.340553 9.595775 1.080922 33 H 3.229944 2.145012 6.156727 12.250656 3.146001 34 H 3.225610 5.004251 1.936118 8.158031 4.360088 35 H 5.091040 6.137941 3.317046 10.938855 6.149103 36 H 6.920543 8.950693 3.344906 7.700857 8.217706 37 H 6.888392 9.091040 4.065653 5.629526 8.084881 38 H 8.063008 10.287632 5.831209 3.485584 9.092285 39 H 6.602283 8.652936 4.894021 3.488956 7.453161 40 H 5.116457 7.203774 2.530359 5.641519 6.201678 41 H 4.204272 4.547578 4.946237 10.732424 4.596297 42 H 7.133353 6.252657 8.281700 14.929393 7.144950 43 H 6.718411 6.108044 7.438954 14.691263 6.991538 44 H 3.263196 3.959243 4.078566 10.952953 4.120610 45 H 2.518848 4.181065 2.755383 9.197112 3.745003 46 H 5.634510 6.954953 3.005729 9.655986 6.660080 47 H 6.637033 7.922940 3.472521 10.548040 7.742520 48 H 6.093237 6.951987 4.187397 11.338423 6.996021 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386075 1.551852 0.000000 14 C 4.799592 2.545370 1.563387 0.000000 15 C 5.894696 3.919095 2.561955 1.535120 0.000000 16 C 5.459880 2.976360 2.526770 1.506824 2.481730 17 C 7.235602 4.807751 4.826267 3.916738 4.666104 18 C 6.679424 4.390977 4.277589 3.673323 4.351215 19 C 10.347867 8.952897 8.929080 8.921618 9.276526 20 C 7.381932 5.363298 5.288548 4.937796 5.488809 21 C 8.360778 6.397291 6.525912 6.143984 6.774990 22 C 9.232060 7.472166 7.590734 7.341209 7.891818 23 C 9.231193 7.661780 7.625736 7.539922 7.941513 24 C 8.353586 6.824133 6.600935 6.600311 6.883984 25 C 7.386230 5.631904 5.348979 5.240458 5.573532 26 C 3.311780 2.515201 1.525466 2.537183 2.999011 27 C 3.726390 3.582286 2.535855 3.621211 3.663813 28 C 4.387860 4.717554 3.805883 4.764228 4.654442 29 C 4.697807 5.074808 4.347837 5.118537 5.095033 30 C 4.370268 4.385467 3.844169 4.417121 4.637816 31 C 3.680504 3.103680 2.557369 3.122408 3.617492 32 H 3.130246 4.461070 5.222071 6.632734 7.633726 33 H 1.080404 2.863025 3.589643 4.877045 5.918852 34 H 4.372631 2.656762 1.930885 2.491876 3.088197 35 H 4.918766 2.740789 2.164121 1.091901 2.153851 36 H 8.159131 5.768806 5.885703 4.952569 5.662791 37 H 8.603398 6.548682 6.813826 6.306300 7.047967 38 H 10.065497 8.330745 8.550164 8.270634 8.869494 39 H 8.601425 7.280796 6.943072 7.076735 7.226848 40 H 6.842776 5.148865 4.636317 4.618210 4.802291 41 H 4.011896 3.827210 2.732014 3.865213 3.817206 42 H 5.528085 6.121653 5.430623 6.168656 6.058332 43 H 5.016698 5.061877 4.689567 5.088411 5.348850 44 H 2.727274 1.089852 2.184438 2.817554 4.228829 45 H 3.299548 1.089373 2.176966 2.735084 4.180681 46 H 6.067430 4.219743 2.781301 2.168488 1.091173 47 H 6.848260 4.712323 3.512176 2.172051 1.091955 48 H 5.883357 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718033 3.027718 2.501161 3.716937 1.398887 22 C 5.973328 4.402723 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266405 1.434305 2.792798 24 C 5.541453 4.933475 3.763016 2.452834 2.418638 25 C 4.159880 3.753810 2.486928 3.718360 1.398057 26 C 3.869733 6.254629 5.764739 10.297678 6.772070 27 C 4.878536 7.245951 6.567127 10.543423 7.385574 28 C 6.128154 8.532918 7.915710 11.880062 8.763047 29 C 6.575903 8.988719 8.556740 12.921629 9.554524 30 C 5.869211 8.216299 7.963635 12.731320 9.095979 31 C 4.530113 6.858608 6.612028 11.486152 7.766588 32 H 6.769427 7.957574 7.055289 8.849003 7.132129 33 H 5.741948 7.651901 7.229660 11.266996 8.081225 34 H 2.453677 4.203973 3.189476 7.101997 3.792264 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597069 2.932290 37 H 4.821028 2.742531 2.723923 4.582048 2.157935 38 H 6.859807 5.067300 4.644829 2.671892 3.401659 39 H 6.183447 5.870710 4.631869 2.673203 3.401299 40 H 3.782023 4.021524 2.685946 4.591381 2.147494 41 H 4.901567 7.150117 6.297534 9.789736 6.929764 42 H 7.639265 10.054104 9.632434 13.940137 10.624548 43 H 6.509123 8.770628 8.658552 13.618185 9.865807 44 H 3.392213 5.164214 5.014730 9.866593 6.127673 45 H 2.565425 3.951454 3.545402 8.112914 4.480125 46 H 2.769608 4.794688 4.199920 8.596344 5.102764 47 H 2.685559 4.465635 4.390920 9.442432 5.585128 48 H 3.436811 5.699331 5.407598 10.257430 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036425 9.076699 9.033584 7.932774 6.724811 27 C 8.709897 9.618371 9.377327 8.163364 7.079384 28 C 10.090031 11.000078 10.736948 9.502248 8.441009 29 C 10.843818 11.852846 11.716173 10.536987 9.395244 30 C 10.318894 11.426615 11.451801 10.367479 9.138355 31 C 8.964764 10.095022 10.179226 9.145848 7.886317 32 H 7.897720 8.335433 8.060545 7.304317 6.809260 33 H 9.087510 10.043703 10.099979 9.205121 8.157486 34 H 5.115498 6.004664 5.847300 4.733846 3.548302 35 H 6.797520 8.066122 8.394968 7.543239 6.170634 36 H 2.929017 4.246039 5.260269 5.270413 4.274573 37 H 1.083974 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273006 9.067231 8.694550 7.427778 6.444691 42 H 11.920694 12.919072 12.754181 11.554659 10.434245 43 H 11.041219 12.201046 12.310003 11.272524 10.010934 44 H 7.082610 8.235386 8.546590 7.776856 6.547466 45 H 5.411802 6.506794 6.803228 6.090217 4.906958 46 H 6.456048 7.444776 7.324467 6.170531 4.939525 47 H 6.779966 7.937458 8.092216 7.129700 5.816590 48 H 7.837407 8.941977 8.944492 7.836987 6.554111 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640651 5.631246 6.456256 7.219540 7.227840 33 H 3.152535 3.658093 4.063136 4.065698 3.606349 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760878 4.035738 4.987510 5.043775 4.091854 36 H 7.308864 8.321407 9.603043 10.028556 9.212129 37 H 8.334673 9.148395 10.514021 11.153692 10.504689 38 H 10.052147 10.639430 12.022804 12.845477 12.372798 39 H 8.157741 8.204691 9.491494 10.619021 10.590712 40 H 5.910497 6.148690 7.488499 8.492611 8.328146 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734531 3.980736 4.912118 4.966493 4.032648 45 H 3.460641 4.489140 5.708232 6.127473 5.420829 46 H 3.319630 3.649803 4.730403 5.436794 5.220576 47 H 4.009143 4.725435 5.636441 5.960553 5.409208 48 H 2.672754 3.194916 3.929402 4.240287 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486551 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990318 4.953331 0.000000 35 H 2.825543 7.126419 4.792945 3.492465 0.000000 36 H 7.857270 8.765794 8.580899 5.244070 5.209952 37 H 9.128992 8.358226 9.264679 5.643404 6.806770 38 H 11.025945 9.087290 10.880773 7.026891 8.932878 39 H 9.444475 7.352767 9.477918 5.017977 8.082218 40 H 7.134363 6.450892 7.574917 2.764688 5.631644 41 H 3.363251 5.289433 4.212983 3.180146 4.519878 42 H 3.383837 8.000897 4.830098 6.932881 6.050251 43 H 2.132238 8.015158 4.114564 6.555059 4.560107 44 H 2.794221 5.157318 2.689407 3.641577 2.568117 45 H 4.096463 4.594627 3.789555 2.555993 3.026365 46 H 4.243853 7.403128 6.244688 2.663195 3.059891 47 H 4.431887 8.588544 6.842340 3.894756 2.516293 48 H 3.073294 7.889831 5.746807 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316775 0.000000 38 H 4.709049 2.456946 0.000000 39 H 6.282039 4.950820 4.296449 0.000000 40 H 4.743483 4.291363 4.950474 2.471197 0.000000 41 H 8.226065 8.822822 10.110588 7.366418 5.468107 42 H 11.089899 12.236007 13.916845 11.595860 9.511443 43 H 9.717334 11.143013 13.115269 11.548775 9.243308 44 H 6.059905 7.092794 9.040079 8.291355 6.109458 45 H 4.859944 5.513442 7.323206 6.660571 4.598661 46 H 5.802601 6.887145 8.469305 6.397229 4.059823 47 H 5.352920 6.961922 8.866370 7.548877 5.158699 48 H 6.692600 8.111352 9.929699 8.104601 5.718531 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471076 5.965390 4.506825 0.000000 45 H 4.571989 7.185131 6.065816 1.770810 0.000000 46 H 3.491021 6.391103 6.054259 4.763597 4.407400 47 H 4.894160 6.874329 5.987933 4.915770 4.826611 48 H 3.557137 5.135880 4.550705 4.420697 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724359 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4788852016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000009 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000063 0.000000074 -0.000000193 2 9 0.000000242 0.000000591 0.000000303 3 9 0.000000226 0.000000689 0.000000134 4 8 -0.000000003 0.000000054 -0.000000001 5 7 0.000000136 -0.000000362 0.000000556 6 7 -0.000000008 0.000000110 0.000000316 7 7 0.000000851 -0.000000062 0.000000692 8 7 -0.000000169 -0.000000052 -0.000000165 9 7 -0.000000425 -0.000001315 -0.000000570 10 6 0.000000234 -0.000000260 0.000000561 11 6 0.000000097 -0.000000034 0.000000786 12 6 0.000000258 0.000000086 0.000000274 13 6 0.000000058 0.000000418 0.000000068 14 6 0.000000036 0.000000281 -0.000000029 15 6 -0.000000077 0.000000468 -0.000000239 16 6 -0.000000030 0.000000056 -0.000000132 17 6 -0.000000151 -0.000000225 -0.000000258 18 6 -0.000000147 -0.000000240 -0.000000299 19 6 -0.000000590 -0.000001019 -0.000000686 20 6 -0.000000211 -0.000000491 -0.000000366 21 6 -0.000000205 -0.000000671 -0.000000303 22 6 -0.000000087 -0.000000962 -0.000000455 23 6 -0.000000414 -0.000000873 -0.000000459 24 6 -0.000000397 -0.000000730 -0.000000314 25 6 -0.000000225 -0.000000582 -0.000000347 26 6 0.000000152 0.000000418 0.000000166 27 6 0.000000094 0.000000493 0.000000157 28 6 0.000000111 0.000000680 0.000000296 29 6 0.000000304 0.000000851 0.000000266 30 6 0.000000280 0.000000812 0.000000336 31 6 0.000000261 0.000000562 0.000000363 32 1 0.000000210 -0.000000367 0.000000556 33 1 0.000000303 0.000000314 0.000000488 34 1 -0.000000029 -0.000000024 -0.000000068 35 1 0.000000060 0.000000421 0.000000014 36 1 -0.000000191 -0.000000305 -0.000000264 37 1 -0.000000264 -0.000000607 -0.000000285 38 1 -0.000000331 -0.000000992 -0.000000461 39 1 -0.000000393 -0.000000748 -0.000000498 40 1 -0.000000264 -0.000000379 -0.000000388 41 1 0.000000068 0.000000363 0.000000042 42 1 0.000000304 0.000000998 0.000000365 43 1 0.000000318 0.000000951 0.000000413 44 1 0.000000252 0.000000194 0.000000358 45 1 0.000000122 -0.000000024 0.000000176 46 1 -0.000000138 0.000000356 -0.000000336 47 1 -0.000000137 0.000000478 -0.000000366 48 1 -0.000000029 0.000000608 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000419 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 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= 3.27D-11 DEPred=-5.49D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.21414542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.984800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927242 6.670269 2 9 0 -1.999781 10.813994 2.821648 3 9 0 2.357980 9.390867 -0.063538 4 8 0 1.085908 8.421953 4.459198 5 7 0 1.126924 11.192005 5.092794 6 7 0 2.131399 10.913692 5.954356 7 7 0 2.718923 12.602286 4.577008 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765254 4.253779 11.995098 10 6 0 3.058270 11.782555 5.605703 11 6 0 1.499074 12.197931 4.282334 12 6 0 -0.103091 10.428070 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335759 4.370748 15 6 0 -1.361827 7.112873 3.442858 16 6 0 -1.474885 7.878243 5.800911 17 6 0 -2.192352 7.232015 8.032912 18 6 0 -0.872893 7.015625 7.765422 19 6 0 2.983657 4.723244 11.282516 20 6 0 0.122261 6.433587 8.683379 21 6 0 -0.113969 6.374926 10.060927 22 6 0 0.817840 5.813052 10.915498 23 6 0 2.013640 5.304246 10.400057 24 6 0 2.264829 5.365345 9.026992 25 6 0 1.323992 5.926389 8.180234 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173749 9.302382 1.959469 28 6 0 1.274967 9.743788 0.651898 29 6 0 0.308090 10.531843 0.054439 30 6 0 -0.803975 10.887750 0.806874 31 6 0 -0.902306 10.445333 2.112533 32 1 0 4.010769 11.832235 6.114300 33 1 0 0.857163 12.599577 3.511683 34 1 0 0.928654 7.988717 5.319974 35 1 0 -2.207875 8.968118 4.136647 36 1 0 -2.742478 7.007087 8.933748 37 1 0 -1.027087 6.786625 10.475317 38 1 0 0.628454 5.773516 11.981766 39 1 0 3.192770 4.971445 8.629089 40 1 0 1.513685 5.968964 7.115005 41 1 0 1.952157 8.688730 2.391536 42 1 0 0.426743 10.856160 -0.972140 43 1 0 -1.595482 11.502515 0.395468 44 1 0 -0.928326 11.083144 4.832848 45 1 0 -0.246558 10.104540 6.141776 46 1 0 -0.475982 6.499787 3.616240 47 1 0 -2.249474 6.504256 3.627343 48 1 0 -1.371550 7.421353 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475608 3.882947 5.598871 2.841886 0.000000 6 N 5.959734 5.185600 6.211713 3.088254 1.352301 7 N 7.659738 5.342794 5.654924 4.489522 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368201 9 N 9.343158 12.665869 13.182594 9.019000 10.136152 10 C 7.239538 5.854311 6.192808 4.061814 2.083728 11 C 6.630883 4.036195 5.244419 3.802630 1.344331 12 C 4.115624 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699379 3.806728 5.596520 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945032 18 C 2.540488 6.335486 8.796188 4.092160 5.346434 19 C 8.188875 11.555006 12.284588 7.989967 9.143576 20 C 3.985441 7.619115 9.500131 4.767171 6.045179 21 C 4.700883 8.698780 10.849480 6.083535 7.030392 22 C 6.073392 9.922641 11.649550 6.968646 7.933004 23 C 6.759393 10.192995 11.238588 6.773078 7.976153 24 C 6.291683 9.294136 9.942396 5.621161 7.121988 25 C 4.977408 7.978132 9.001751 4.486718 6.107196 26 C 5.270908 2.370839 3.620097 2.358620 3.018033 27 C 6.426840 3.619339 2.345802 2.651700 3.659316 28 C 7.588978 4.071502 1.345110 4.034665 4.673414 29 C 7.831944 3.614321 2.348999 4.945557 5.146972 30 C 6.918261 2.344078 3.605030 4.794922 4.710631 31 C 5.604869 1.357647 4.059144 3.681562 3.682017 32 H 8.023406 6.928570 6.845265 4.787922 3.125689 33 H 6.819210 3.438980 5.032939 4.289831 2.133996 34 H 4.132134 4.774888 5.743797 0.976401 3.217449 35 H 2.844803 2.275913 6.218304 3.354302 4.120773 36 H 2.454510 7.238916 10.613587 6.056400 6.873044 37 H 4.424729 8.703131 11.371377 6.582761 7.281394 38 H 6.770796 10.780621 12.695110 7.988273 8.778749 39 H 7.115422 9.737778 9.787232 5.808000 7.447716 40 H 4.918457 7.365573 7.997108 3.640530 5.614186 41 H 6.570814 4.507722 2.585551 2.257606 3.774148 42 H 8.863669 4.503623 2.588884 5.988263 6.114447 43 H 7.352683 2.554187 4.505509 5.761390 5.438087 44 H 4.186813 2.294643 6.134998 3.358376 2.074482 45 H 3.531371 3.821043 6.767486 2.727202 2.041910 46 H 4.197088 4.643890 5.470872 2.616257 5.173628 47 H 3.436909 4.391507 6.571435 3.936282 5.960084 48 H 4.593317 3.476452 4.882474 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430660 6.419187 0.000000 9 N 9.138626 11.216971 7.629187 0.000000 10 C 1.317411 1.358429 5.721535 9.899832 0.000000 11 C 2.201082 1.318472 5.658708 11.301852 2.086848 12 C 2.437045 3.602312 3.365560 10.023470 3.474633 13 C 3.303873 4.414911 2.970344 10.007208 4.296103 14 C 4.611631 5.898667 2.477257 10.047361 5.729752 15 C 5.740773 6.933432 3.180371 10.373147 6.783885 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047310 8.056284 2.302716 7.749960 7.359877 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212020 10.349552 6.489084 1.157180 9.059009 20 C 5.617432 7.852247 2.467263 5.384278 6.834010 21 C 6.519663 8.768048 3.729682 4.825832 7.691201 22 C 7.235668 9.480731 4.874560 3.504871 8.297494 23 C 7.158492 9.363050 5.087010 2.591484 8.126842 24 C 6.343741 8.507754 4.253807 3.506637 7.315419 25 C 5.520836 7.713409 2.875409 4.828102 6.628018 26 C 4.036655 4.379925 4.430530 11.347592 4.669417 27 C 4.412770 4.486474 5.193967 11.529013 4.795592 28 C 5.497109 5.065818 6.539952 12.845618 5.645965 29 C 6.187026 5.527430 7.208929 13.926428 6.320151 30 C 5.925678 5.437312 6.684400 13.786362 6.224658 31 C 4.917554 4.882560 5.358349 12.561312 5.447620 32 H 2.097936 2.150607 6.340506 9.595679 1.080922 33 H 3.229944 2.145013 6.156716 12.250619 3.146001 34 H 3.225603 5.004207 1.936111 8.158023 4.360059 35 H 5.091034 6.137951 3.317046 10.938854 6.149103 36 H 6.920478 8.950661 3.344905 7.700854 8.217643 37 H 6.888237 9.090905 4.065641 5.629527 8.084714 38 H 8.062873 10.287497 5.831201 3.485584 9.092125 39 H 6.602348 8.652955 4.894028 3.488954 7.453199 40 H 5.116543 7.203818 2.530371 5.641518 6.201740 41 H 4.204316 4.547543 4.946230 10.732404 4.596314 42 H 7.133408 6.252687 8.281698 14.929379 7.145009 43 H 6.718452 6.108099 7.438954 14.691259 6.991594 44 H 3.263190 3.959252 4.078591 10.952979 4.120610 45 H 2.518836 4.181066 2.755396 9.197142 3.744997 46 H 5.634517 6.954926 3.005726 9.655977 6.660070 47 H 6.637030 7.922930 3.472517 10.548029 7.742513 48 H 6.093255 6.951985 4.187395 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894683 3.919094 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481730 17 C 7.235591 4.807750 4.826264 3.916738 4.666108 18 C 6.679403 4.390980 4.277586 3.673322 4.351215 19 C 10.347825 8.952908 8.929077 8.921615 9.276518 20 C 7.381901 5.363304 5.288545 4.937795 5.488807 21 C 8.360708 6.397263 6.525889 6.143976 6.774995 22 C 9.231989 7.472145 7.590714 7.341202 7.891820 23 C 9.231154 7.661789 7.625733 7.539919 7.941507 24 C 8.353586 6.824174 6.600953 6.600314 6.883970 25 C 7.386238 5.631950 5.349000 5.240462 5.573518 26 C 3.311771 2.515200 1.525465 2.537184 2.999010 27 C 3.726358 3.582284 2.535855 3.621213 3.663815 28 C 4.387836 4.717551 3.805883 4.764231 4.654444 29 C 4.697807 5.074805 4.347838 5.118540 5.095033 30 C 4.370290 4.385465 3.844169 4.417123 4.637813 31 C 3.680525 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222076 6.632727 7.633726 33 H 1.080404 2.863027 3.589617 4.877043 5.918832 34 H 4.372592 2.656766 1.930886 2.491875 3.088199 35 H 4.918779 2.740786 2.164121 1.091901 2.153851 36 H 8.159122 5.768805 5.885701 4.952570 5.662796 37 H 8.603299 6.548624 6.813786 6.306286 7.047976 38 H 10.065403 8.330706 8.550134 8.270624 8.869501 39 H 8.601452 7.280860 6.943104 7.076741 7.226829 40 H 6.842826 5.148946 4.636363 4.618220 4.802266 41 H 4.011844 3.827209 2.732014 3.865216 3.817211 42 H 5.528086 6.121650 5.430623 6.168658 6.058332 43 H 5.016733 5.061875 4.689567 5.088411 5.348845 44 H 2.727285 1.089852 2.184439 2.817566 4.228835 45 H 3.299552 1.089373 2.176967 2.735074 4.180676 46 H 6.067402 4.219745 2.781301 2.168487 1.091173 47 H 6.848253 4.712323 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764736 10.297671 6.772065 27 C 4.878536 7.245948 6.567122 10.543409 7.385565 28 C 6.128154 8.532917 7.915705 11.880047 8.763038 29 C 6.575905 8.988721 8.556738 12.921617 9.554519 30 C 5.869212 8.216302 7.963635 12.731314 9.095977 31 C 4.530114 6.858610 6.612028 11.486148 7.766586 32 H 6.769392 7.957500 7.055217 8.848908 7.132045 33 H 5.741951 7.651913 7.229655 11.266962 8.081209 34 H 2.453672 4.203963 3.189466 7.101989 3.792254 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789718 6.929753 42 H 7.639267 10.054106 9.632432 13.940124 10.624542 43 H 6.509125 8.770632 8.658553 13.618181 9.865807 44 H 3.392236 5.164239 5.014756 9.866618 6.127699 45 H 2.565419 3.951444 3.545408 8.112943 4.480141 46 H 2.769609 4.794693 4.199921 8.596336 5.102761 47 H 2.685559 4.465640 4.390919 9.442422 5.585125 48 H 3.436812 5.699334 5.407598 10.257423 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033578 7.932786 6.724826 27 C 8.709870 9.618344 9.377315 8.163370 7.079394 28 C 10.090004 11.000051 10.736934 9.502252 8.441017 29 C 10.843795 11.852823 11.716163 10.536994 9.395254 30 C 10.318875 11.426597 11.451796 10.367490 9.138369 31 C 8.964746 10.095005 10.179223 9.145861 7.886334 32 H 7.897566 8.335278 8.060451 7.304297 6.809249 33 H 9.087463 10.043652 10.099950 9.205122 8.157496 34 H 5.115468 6.004638 5.847292 4.733860 3.548320 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929030 4.246047 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272976 9.067200 8.694534 7.427781 6.444699 42 H 11.920671 12.919049 12.754170 11.554664 10.434254 43 H 11.041203 12.201031 12.310001 11.272537 10.010949 44 H 7.082606 8.235387 8.546616 7.776909 6.547523 45 H 5.411778 6.506783 6.803254 6.090279 4.907024 46 H 6.456054 7.444780 7.324460 6.170514 4.939507 47 H 6.779979 7.937467 8.092208 7.129675 5.816563 48 H 7.837409 8.941978 8.944486 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631292 6.456319 7.219609 7.227903 33 H 3.152497 3.658017 4.063060 4.065653 3.606344 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308864 8.321405 9.603042 10.028558 9.212134 37 H 8.334635 9.148354 10.513982 11.153656 10.504656 38 H 10.052115 10.639393 12.022767 12.845444 12.372770 39 H 8.157767 8.204711 9.491511 10.619040 10.590735 40 H 5.910533 6.148722 7.488526 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966472 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319625 3.649800 4.730399 5.436788 5.220568 47 H 4.009143 4.725439 5.636445 5.960556 5.409208 48 H 2.672753 3.194922 3.929407 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990292 4.953287 0.000000 35 H 2.825546 7.126416 4.792966 3.492464 0.000000 36 H 7.857273 8.765710 8.580917 5.244060 5.209954 37 H 9.128958 8.358029 9.264610 5.643360 6.806755 38 H 11.025918 9.087095 10.880704 7.026856 8.932868 39 H 9.444501 7.352804 9.477937 5.018007 8.082227 40 H 7.134397 6.450952 7.574957 2.764742 5.631656 41 H 3.363251 5.289468 4.212892 3.180146 4.519882 42 H 3.383837 8.000974 4.830054 6.932881 6.050257 43 H 2.132238 8.015223 4.114585 6.555060 4.560111 44 H 2.794208 5.157316 2.689426 3.641585 2.568127 45 H 4.096456 4.594618 3.789564 2.556010 3.026345 46 H 4.243845 7.403123 6.244649 2.663198 3.059891 47 H 4.431885 8.588536 6.842332 3.894756 2.516295 48 H 3.073288 7.889848 5.746784 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822778 10.110547 7.366436 5.468139 42 H 11.089902 12.235972 13.916811 11.595877 9.511469 43 H 9.717340 11.142983 13.115244 11.548799 9.243338 44 H 6.059931 7.092763 9.040063 8.291426 6.109541 45 H 4.859932 5.513380 7.323175 6.660658 4.598762 46 H 5.802607 6.887157 8.469314 6.397204 4.059791 47 H 5.352927 6.961948 8.866388 7.548840 5.158652 48 H 6.692605 8.111358 9.929702 8.104586 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894165 6.874333 5.987931 4.915780 4.826603 48 H 3.557147 5.135882 4.550698 4.420696 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797244589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000039 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000078 0.000000093 -0.000000155 2 9 0.000000205 0.000000617 0.000000300 3 9 0.000000144 0.000000697 0.000000197 4 8 -0.000000051 0.000000187 -0.000000028 5 7 0.000000444 0.000000207 0.000000515 6 7 0.000000126 -0.000000403 0.000000249 7 7 0.000000105 0.000000110 0.000000715 8 7 -0.000000087 -0.000000122 -0.000000193 9 7 -0.000000442 -0.000001306 -0.000000565 10 6 0.000000297 -0.000000334 0.000000663 11 6 0.000000277 -0.000000049 0.000000347 12 6 0.000000194 0.000000280 0.000000358 13 6 0.000000138 0.000000059 0.000000097 14 6 -0.000000040 0.000000324 -0.000000094 15 6 -0.000000063 0.000000421 -0.000000270 16 6 -0.000000093 0.000000154 -0.000000148 17 6 -0.000000135 -0.000000176 -0.000000224 18 6 -0.000000168 -0.000000278 -0.000000244 19 6 -0.000000462 -0.000001098 -0.000000579 20 6 -0.000000245 -0.000000475 -0.000000339 21 6 -0.000000291 -0.000000678 -0.000000324 22 6 -0.000000402 -0.000000861 -0.000000391 23 6 -0.000000252 -0.000000957 -0.000000433 24 6 -0.000000285 -0.000000715 -0.000000464 25 6 -0.000000275 -0.000000472 -0.000000409 26 6 0.000000175 0.000000462 0.000000147 27 6 0.000000085 0.000000493 0.000000171 28 6 0.000000277 0.000000652 0.000000156 29 6 0.000000238 0.000000829 0.000000335 30 6 0.000000238 0.000000836 0.000000375 31 6 0.000000259 0.000000622 0.000000230 32 1 0.000000304 -0.000000407 0.000000608 33 1 0.000000429 0.000000222 0.000000721 34 1 -0.000000034 -0.000000051 -0.000000073 35 1 0.000000063 0.000000372 0.000000034 36 1 -0.000000198 -0.000000287 -0.000000315 37 1 -0.000000227 -0.000000696 -0.000000309 38 1 -0.000000363 -0.000001049 -0.000000416 39 1 -0.000000342 -0.000000707 -0.000000503 40 1 -0.000000234 -0.000000342 -0.000000372 41 1 0.000000079 0.000000330 0.000000062 42 1 0.000000323 0.000000990 0.000000353 43 1 0.000000350 0.000000941 0.000000430 44 1 0.000000195 0.000000157 0.000000405 45 1 0.000000094 -0.000000065 0.000000261 46 1 -0.000000122 0.000000348 -0.000000323 47 1 -0.000000119 0.000000507 -0.000000364 48 1 -0.000000033 0.000000619 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000039 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -3.91D-11 DEPred=-4.98D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.86380389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.21792. Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 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-0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.030528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927244 6.670270 2 9 0 -1.999778 10.813998 2.821652 3 9 0 2.357977 9.390862 -0.063541 4 8 0 1.085909 8.421950 4.459196 5 7 0 1.126928 11.192005 5.092790 6 7 0 2.131411 10.913688 5.954342 7 7 0 2.718919 12.602294 4.577003 8 7 0 -0.490007 7.382041 6.489536 9 7 0 3.765251 4.253778 11.995102 10 6 0 3.058277 11.782556 5.605689 11 6 0 1.499070 12.197936 4.282333 12 6 0 -0.103086 10.428068 5.111496 13 6 0 -0.055683 9.191850 4.174607 14 6 0 -1.349057 8.335759 4.370749 15 6 0 -1.361828 7.112873 3.442860 16 6 0 -1.474885 7.878244 5.800912 17 6 0 -2.192353 7.232016 8.032913 18 6 0 -0.872894 7.015625 7.765423 19 6 0 2.983654 4.723243 11.282519 20 6 0 0.122259 6.433587 8.683380 21 6 0 -0.113978 6.374913 10.060927 22 6 0 0.817832 5.813039 10.915498 23 6 0 2.013638 5.304246 10.400060 24 6 0 2.264833 5.365357 9.026997 25 6 0 1.323997 5.926401 8.180238 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173748 9.302380 1.959468 28 6 0 1.274965 9.743785 0.651897 29 6 0 0.308088 10.531843 0.054440 30 6 0 -0.803975 10.887752 0.806877 31 6 0 -0.902304 10.445335 2.112535 32 1 0 4.010779 11.832236 6.114279 33 1 0 0.857151 12.599585 3.511689 34 1 0 0.928655 7.988714 5.319973 35 1 0 -2.207873 8.968119 4.136648 36 1 0 -2.742479 7.007088 8.933748 37 1 0 -1.027100 6.786602 10.475316 38 1 0 0.628439 5.773493 11.981765 39 1 0 3.192779 4.971467 8.629095 40 1 0 1.513695 5.968986 7.115011 41 1 0 1.952156 8.688726 2.391534 42 1 0 0.426741 10.856160 -0.972139 43 1 0 -1.595481 11.502519 0.395471 44 1 0 -0.928322 11.083142 4.832854 45 1 0 -0.246548 10.104536 6.141778 46 1 0 -0.475983 6.499786 3.616242 47 1 0 -2.249476 6.504257 3.627344 48 1 0 -1.371550 7.421353 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475611 3.882943 5.598869 2.841888 0.000000 6 N 5.959743 5.185596 6.211702 3.088251 1.352301 7 N 7.659740 5.342786 5.654928 4.489530 2.188467 8 N 2.551626 5.245103 7.422209 2.772580 4.368204 9 N 9.343159 12.665869 13.182599 9.019003 10.136155 10 C 7.239545 5.854305 6.192801 4.061817 2.083728 11 C 6.630882 4.036187 5.244426 3.802638 1.344331 12 C 4.115625 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699378 3.806731 5.596519 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272221 17 C 1.718857 6.326525 9.535128 4.993435 5.945037 18 C 2.540488 6.335486 8.796189 4.092162 5.346438 19 C 8.188875 11.555006 12.284593 7.989969 9.143580 20 C 3.985441 7.619115 9.500134 4.767173 6.045183 21 C 4.700882 8.698783 10.849486 6.083542 7.030406 22 C 6.073392 9.922644 11.649556 6.968653 7.933016 23 C 6.759393 10.192995 11.238592 6.773081 7.976157 24 C 6.291684 9.294133 9.942396 5.621159 7.121983 25 C 4.977409 7.978128 9.001750 4.486714 6.107189 26 C 5.270908 2.370839 3.620097 2.358620 3.018030 27 C 6.426840 3.619339 2.345802 2.651700 3.659314 28 C 7.588977 4.071502 1.345110 4.034664 4.673412 29 C 7.831943 3.614321 2.348999 4.945557 5.146968 30 C 6.918260 2.344078 3.605030 4.794922 4.710627 31 C 5.604868 1.357647 4.059144 3.681562 3.682013 32 H 8.023416 6.928563 6.845255 4.787924 3.125689 33 H 6.819206 3.438970 5.032956 4.289841 2.133996 34 H 4.132136 4.774888 5.743796 0.976401 3.217451 35 H 2.844803 2.275914 6.218302 3.354302 4.120773 36 H 2.454510 7.238915 10.613587 6.056402 6.873049 37 H 4.424728 8.703137 11.371386 6.582771 7.281415 38 H 6.770795 10.780626 12.695119 7.988282 8.778767 39 H 7.115423 9.737772 9.787230 5.807994 7.447703 40 H 4.918459 7.365566 7.997103 3.640520 5.614169 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863668 4.503623 2.588884 5.988262 6.114443 43 H 7.352682 2.554187 4.505509 5.761390 5.438082 44 H 4.186809 2.294644 6.135002 3.358376 2.074481 45 H 3.531375 3.821046 6.767485 2.727200 2.041911 46 H 4.197086 4.643893 5.470873 2.616255 5.173629 47 H 3.436908 4.391509 6.571433 3.936281 5.960085 48 H 4.593316 3.476455 4.882472 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430665 6.419193 0.000000 9 N 9.138633 11.216984 7.629188 0.000000 10 C 1.317411 1.358429 5.721542 9.899844 0.000000 11 C 2.201082 1.318472 5.658711 11.301859 2.086848 12 C 2.437045 3.602312 3.365559 10.023468 3.474633 13 C 3.303870 4.414914 2.970344 10.007209 4.296103 14 C 4.611631 5.898669 2.477257 10.047361 5.729754 15 C 5.740771 6.933435 3.180371 10.373149 6.783885 16 C 4.716230 6.434485 1.300155 8.886156 5.985927 17 C 6.047321 8.056289 2.302716 7.749960 7.359888 18 C 5.244116 7.367362 1.381575 6.857869 6.545394 19 C 8.212027 10.349565 6.489084 1.157180 9.059022 20 C 5.617441 7.852257 2.467263 5.384278 6.834022 21 C 6.519685 8.768068 3.729684 4.825832 7.691226 22 C 7.235688 9.480752 4.874562 3.504871 8.297518 23 C 7.158500 9.363062 5.087010 2.591484 8.126855 24 C 6.343736 8.507756 4.253806 3.506637 7.315419 25 C 5.520830 7.713408 2.875408 4.828102 6.628016 26 C 4.036648 4.379925 4.430531 11.347594 4.669412 27 C 4.412760 4.486477 5.193968 11.529016 4.795587 28 C 5.497099 5.065820 6.539953 12.845622 5.645958 29 C 6.187015 5.527427 7.208930 13.926431 6.320141 30 C 5.925670 5.437305 6.684400 13.786364 6.224649 31 C 4.917547 4.882554 5.358349 12.561313 5.447613 32 H 2.097936 2.150607 6.340515 9.595696 1.080922 33 H 3.229944 2.145012 6.156718 12.250625 3.146001 34 H 3.225603 5.004215 1.936113 8.158025 4.360064 35 H 5.091035 6.137949 3.317046 10.938854 6.149103 36 H 6.920490 8.950667 3.344906 7.700854 8.217655 37 H 6.888268 9.090932 4.065644 5.629527 8.084747 38 H 8.062900 10.287524 5.831203 3.485584 9.092156 39 H 6.602332 8.652949 4.894026 3.488954 7.453188 40 H 5.116523 7.203807 2.530369 5.641519 6.201725 41 H 4.204307 4.547551 4.946232 10.732409 4.596312 42 H 7.133397 6.252683 8.281699 14.929382 7.144999 43 H 6.718444 6.108089 7.438954 14.691260 6.991584 44 H 3.263191 3.959249 4.078586 10.952974 4.120610 45 H 2.518838 4.181065 2.755393 9.197136 3.744997 46 H 5.634514 6.954931 3.005726 9.655979 6.660072 47 H 6.637030 7.922932 3.472517 10.548031 7.742514 48 H 6.093251 6.951986 4.187396 11.338416 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481730 17 C 7.235593 4.807750 4.826265 3.916738 4.666107 18 C 6.679406 4.390979 4.277586 3.673322 4.351215 19 C 10.347832 8.952905 8.929078 8.921616 9.276519 20 C 7.381907 5.363303 5.288546 4.937795 5.488807 21 C 8.360722 6.397269 6.525894 6.143978 6.774993 22 C 9.232003 7.472150 7.590718 7.341203 7.891819 23 C 9.231161 7.661787 7.625734 7.539919 7.941508 24 C 8.353584 6.824165 6.600949 6.600314 6.883973 25 C 7.386235 5.631940 5.348996 5.240461 5.573520 26 C 3.311772 2.515201 1.525465 2.537184 2.999010 27 C 3.726364 3.582285 2.535855 3.621213 3.663815 28 C 4.387841 4.717552 3.805883 4.764230 4.654444 29 C 4.697807 5.074806 4.347837 5.118539 5.095033 30 C 4.370285 4.385465 3.844169 4.417123 4.637814 31 C 3.680521 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222075 6.632728 7.633726 33 H 1.080404 2.863027 3.589621 4.877043 5.918835 34 H 4.372598 2.656765 1.930886 2.491875 3.088198 35 H 4.918777 2.740787 2.164121 1.091901 2.153851 36 H 8.159124 5.768805 5.885701 4.952570 5.662795 37 H 8.603320 6.548637 6.813795 6.306289 7.047974 38 H 10.065422 8.330714 8.550140 8.270627 8.869499 39 H 8.601444 7.280846 6.943097 7.076740 7.226832 40 H 6.842814 5.148929 4.636354 4.618218 4.802271 41 H 4.011853 3.827209 2.732014 3.865215 3.817209 42 H 5.528086 6.121650 5.430623 6.168658 6.058333 43 H 5.016726 5.061876 4.689567 5.088411 5.348847 44 H 2.727283 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735076 4.180677 46 H 6.067407 4.219744 2.781300 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297672 6.772067 27 C 4.878536 7.245949 6.567123 10.543412 7.385567 28 C 6.128154 8.532917 7.915706 11.880050 8.763040 29 C 6.575905 8.988721 8.556738 12.921620 9.554520 30 C 5.869212 8.216301 7.963635 12.731316 9.095978 31 C 4.530114 6.858609 6.612029 11.486149 7.766587 32 H 6.769398 7.957513 7.055230 8.848925 7.132060 33 H 5.741950 7.651910 7.229655 11.266968 8.081212 34 H 2.453673 4.203966 3.189468 7.101991 3.792256 35 H 2.120112 4.265581 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021515 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789723 6.929755 42 H 7.639266 10.054106 9.632433 13.940127 10.624544 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392232 5.164234 5.014751 9.866613 6.127694 45 H 2.565420 3.951446 3.545406 8.112937 4.480138 46 H 2.769609 4.794692 4.199921 8.596337 5.102761 47 H 2.685559 4.465639 4.390919 9.442424 5.585125 48 H 3.436812 5.699333 5.407598 10.257424 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076683 9.033579 7.932784 6.724823 27 C 8.709876 9.618350 9.377318 8.163369 7.079392 28 C 10.090010 11.000057 10.736938 9.502251 8.441016 29 C 10.843800 11.852828 11.716165 10.536993 9.395252 30 C 10.318879 11.426601 11.451797 10.367488 9.138366 31 C 8.964750 10.095009 10.179224 9.145859 7.886331 32 H 7.897596 8.335307 8.060468 7.304298 6.809249 33 H 9.087472 10.043662 10.099955 9.205120 8.157492 34 H 5.115475 6.004644 5.847294 4.733857 3.548317 35 H 6.797515 8.066117 8.394967 7.543243 6.170639 36 H 2.929027 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272982 9.067207 8.694537 7.427780 6.444697 42 H 11.920676 12.919054 12.754173 11.554663 10.434252 43 H 11.041207 12.201034 12.310002 11.272534 10.010946 44 H 7.082607 8.235387 8.546611 7.776898 6.547511 45 H 5.411783 6.506786 6.803249 6.090266 4.907010 46 H 6.456052 7.444778 7.324461 6.170517 4.939511 47 H 6.779976 7.937465 8.092209 7.129680 5.816568 48 H 7.837409 8.941977 8.944487 7.836978 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631285 6.456308 7.219597 7.227892 33 H 3.152504 3.658030 4.063074 4.065661 3.606344 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308864 8.321405 9.603042 10.028558 9.212133 37 H 8.334644 9.148363 10.513991 11.153664 10.504663 38 H 10.052122 10.639401 12.022775 12.845451 12.372776 39 H 8.157761 8.204707 9.491508 10.619036 10.590731 40 H 5.910526 6.148715 7.488521 8.492633 8.328170 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319626 3.649800 4.730400 5.436790 5.220571 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990297 4.953295 0.000000 35 H 2.825546 7.126417 4.792963 3.492464 0.000000 36 H 7.857273 8.765726 8.580914 5.244062 5.209954 37 H 9.128966 8.358068 9.264625 5.643369 6.806758 38 H 11.025924 9.087133 10.880718 7.026864 8.932870 39 H 9.444496 7.352793 9.477931 5.018000 8.082225 40 H 7.134390 6.450937 7.574947 2.764731 5.631654 41 H 3.363251 5.289463 4.212909 3.180145 4.519881 42 H 3.383837 8.000961 4.830062 6.932881 6.050256 43 H 2.132238 8.015212 4.114580 6.555060 4.560111 44 H 2.794210 5.157316 2.689422 3.641584 2.568126 45 H 4.096457 4.594620 3.789563 2.556007 3.026349 46 H 4.243847 7.403124 6.244655 2.663196 3.059891 47 H 4.431886 8.588538 6.842333 3.894755 2.516294 48 H 3.073290 7.889845 5.746788 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743468 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822787 10.110556 7.366433 5.468132 42 H 11.089902 12.235980 13.916818 11.595874 9.511464 43 H 9.717339 11.142989 13.115250 11.548794 9.243332 44 H 6.059926 7.092770 9.040067 8.291410 6.109524 45 H 4.859934 5.513393 7.323182 6.660639 4.598741 46 H 5.802606 6.887154 8.469311 6.397209 4.059797 47 H 5.352925 6.961942 8.866383 7.548847 5.158661 48 H 6.692604 8.111356 9.929701 8.104588 5.718517 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770810 0.000000 46 H 3.491020 6.391099 6.054253 4.763602 4.407403 47 H 4.894163 6.874333 5.987933 4.915779 4.826604 48 H 3.557144 5.135882 4.550701 4.420697 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795752380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000009 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3093 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000080 0.000000082 -0.000000154 2 9 0.000000229 0.000000598 0.000000314 3 9 0.000000170 0.000000699 0.000000183 4 8 0.000000016 0.000000093 -0.000000011 5 7 0.000000156 -0.000000180 0.000000307 6 7 0.000000173 -0.000000083 0.000000633 7 7 0.000000432 -0.000000268 0.000000622 8 7 -0.000000097 -0.000000124 -0.000000185 9 7 -0.000000417 -0.000001323 -0.000000555 10 6 0.000000280 -0.000000134 0.000000445 11 6 0.000000384 0.000000318 0.000000700 12 6 0.000000123 0.000000043 0.000000268 13 6 0.000000079 0.000000194 0.000000123 14 6 0.000000000 0.000000297 -0.000000070 15 6 -0.000000075 0.000000447 -0.000000248 16 6 -0.000000078 0.000000113 -0.000000136 17 6 -0.000000143 -0.000000181 -0.000000253 18 6 -0.000000186 -0.000000248 -0.000000271 19 6 -0.000000589 -0.000001018 -0.000000689 20 6 -0.000000237 -0.000000476 -0.000000322 21 6 -0.000000252 -0.000000672 -0.000000316 22 6 -0.000000203 -0.000000905 -0.000000437 23 6 -0.000000318 -0.000000929 -0.000000406 24 6 -0.000000358 -0.000000743 -0.000000368 25 6 -0.000000221 -0.000000540 -0.000000382 26 6 0.000000142 0.000000447 0.000000184 27 6 0.000000164 0.000000473 0.000000108 28 6 0.000000186 0.000000684 0.000000194 29 6 0.000000264 0.000000836 0.000000322 30 6 0.000000300 0.000000807 0.000000325 31 6 0.000000192 0.000000636 0.000000259 32 1 0.000000213 -0.000000400 0.000000577 33 1 0.000000361 0.000000236 0.000000621 34 1 -0.000000049 -0.000000026 -0.000000066 35 1 0.000000056 0.000000409 0.000000018 36 1 -0.000000187 -0.000000290 -0.000000296 37 1 -0.000000230 -0.000000629 -0.000000295 38 1 -0.000000340 -0.000000992 -0.000000435 39 1 -0.000000381 -0.000000751 -0.000000510 40 1 -0.000000260 -0.000000384 -0.000000387 41 1 0.000000080 0.000000346 0.000000066 42 1 0.000000312 0.000000990 0.000000373 43 1 0.000000336 0.000000936 0.000000429 44 1 0.000000209 0.000000197 0.000000373 45 1 0.000000127 -0.000000047 0.000000251 46 1 -0.000000128 0.000000350 -0.000000330 47 1 -0.000000127 0.000000495 -0.000000366 48 1 -0.000000029 0.000000615 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000058 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= -1.41D-11 DEPred=-7.03D-12 R= 2.01D+00 Trust test= 2.01D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.53449548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.899575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927246 6.670271 2 9 0 -1.999790 10.813984 2.821638 3 9 0 2.357991 9.390880 -0.063529 4 8 0 1.085906 8.421963 4.459202 5 7 0 1.126913 11.192008 5.092801 6 7 0 2.131371 10.913705 5.954387 7 7 0 2.718927 12.602273 4.577020 8 7 0 -0.490007 7.382038 6.489531 9 7 0 3.765261 4.253773 11.995086 10 6 0 3.058252 11.782559 5.605735 11 6 0 1.499081 12.197918 4.282331 12 6 0 -0.103104 10.428076 5.111492 13 6 0 -0.055689 9.191854 4.174607 14 6 0 -1.349059 8.335756 4.370746 15 6 0 -1.361821 7.112869 3.442857 16 6 0 -1.474886 7.878241 5.800909 17 6 0 -2.192349 7.232020 8.032914 18 6 0 -0.872891 7.015626 7.765420 19 6 0 2.983662 4.723239 11.282506 20 6 0 0.122264 6.433587 8.683375 21 6 0 -0.113948 6.374959 10.060928 22 6 0 0.817862 5.813084 10.915497 23 6 0 2.013645 5.304243 10.400049 24 6 0 2.264814 5.365308 9.026980 25 6 0 1.323977 5.926354 8.180223 26 6 0 0.064271 9.651575 2.725017 27 6 0 1.173752 9.302389 1.959473 28 6 0 1.274973 9.743795 0.651903 29 6 0 0.308094 10.531845 0.054439 30 6 0 -0.803976 10.887746 0.806870 31 6 0 -0.902310 10.445329 2.112528 32 1 0 4.010742 11.832243 6.114348 33 1 0 0.857186 12.599552 3.511660 34 1 0 0.928651 7.988723 5.319977 35 1 0 -2.207878 8.968111 4.136642 36 1 0 -2.742472 7.007094 8.933751 37 1 0 -1.027051 6.786687 10.475322 38 1 0 0.628491 5.773574 11.981768 39 1 0 3.192741 4.971381 8.629071 40 1 0 1.513655 5.968904 7.114991 41 1 0 1.952162 8.688742 2.391544 42 1 0 0.426750 10.856163 -0.972139 43 1 0 -1.595485 11.502507 0.395459 44 1 0 -0.928336 11.083149 4.832835 45 1 0 -0.246580 10.104548 6.141773 46 1 0 -0.475972 6.499788 3.616241 47 1 0 -2.249465 6.504248 3.627341 48 1 0 -1.371542 7.421348 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475596 3.882957 5.598870 2.841879 0.000000 6 N 5.959710 5.185610 6.211735 3.088261 1.352301 7 N 7.659727 5.342812 5.654911 4.489503 2.188467 8 N 2.551626 5.245106 7.422206 2.772577 4.368198 9 N 9.343158 12.665872 13.182582 9.018996 10.136149 10 C 7.239517 5.854325 6.192822 4.061809 2.083728 11 C 6.630878 4.036211 5.244395 3.802609 1.344331 12 C 4.115617 2.998295 5.823538 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875228 2.438096 3.848373 15 C 3.699385 3.806726 5.596524 2.956019 5.055243 16 C 1.735502 4.215467 7.167332 2.941678 4.272215 17 C 1.718857 6.326527 9.535127 4.993429 5.945020 18 C 2.540487 6.335487 8.796185 4.092156 5.346426 19 C 8.188874 11.555010 12.284577 7.989963 9.143573 20 C 3.985441 7.619117 9.500126 4.767167 6.045172 21 C 4.700884 8.698773 10.849465 6.083519 7.030361 22 C 6.073394 9.922636 11.649533 6.968632 7.932977 23 C 6.759392 10.192999 11.238578 6.773074 7.976149 24 C 6.291681 9.294148 9.942397 5.621170 7.122009 25 C 4.977406 7.978145 9.001754 4.486729 6.107219 26 C 5.270907 2.370839 3.620097 2.358620 3.018036 27 C 6.426840 3.619339 2.345802 2.651700 3.659316 28 C 7.588979 4.071502 1.345110 4.034664 4.673416 29 C 7.831946 3.614321 2.348999 4.945557 5.146976 30 C 6.918262 2.344078 3.605030 4.794922 4.710638 31 C 5.604869 1.357647 4.059144 3.681562 3.682024 32 H 8.023380 6.928585 6.845290 4.787921 3.125689 33 H 6.819215 3.438997 5.032889 4.289803 2.133996 34 H 4.132130 4.774888 5.743796 0.976401 3.217445 35 H 2.844803 2.275914 6.218306 3.354302 4.120775 36 H 2.454511 7.238917 10.613586 6.056395 6.873030 37 H 4.424732 8.703116 11.371355 6.582736 7.281342 38 H 6.770798 10.780611 12.695088 7.988253 8.778708 39 H 7.115419 9.737796 9.787240 5.808018 7.447755 40 H 4.918453 7.365594 7.997122 3.640560 5.614235 41 H 6.570813 4.507722 2.585551 2.257605 3.774145 42 H 8.863672 4.503623 2.588884 5.988263 6.114451 43 H 7.352685 2.554187 4.505509 5.761390 5.438095 44 H 4.186814 2.294642 6.134990 3.358376 2.074483 45 H 3.531356 3.821039 6.767487 2.727207 2.041909 46 H 4.197094 4.643888 5.470875 2.616258 5.173625 47 H 3.436919 4.391505 6.571439 3.936283 5.960083 48 H 4.593323 3.476448 4.882479 3.361009 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430652 6.419176 0.000000 9 N 9.138618 11.216950 7.629186 0.000000 10 C 1.317411 1.358429 5.721523 9.899812 0.000000 11 C 2.201082 1.318472 5.658702 11.301840 2.086848 12 C 2.437044 3.602312 3.365566 10.023479 3.474633 13 C 3.303879 4.414905 2.970344 10.007207 4.296104 14 C 4.611630 5.898663 2.477256 10.047358 5.729750 15 C 5.740777 6.933425 3.180367 10.373139 6.783884 16 C 4.716215 6.434474 1.300155 8.886154 5.985911 17 C 6.047283 8.056268 2.302716 7.749959 7.359851 18 C 5.244087 7.367339 1.381575 6.857868 6.545362 19 C 8.212011 10.349532 6.489083 1.157180 9.058989 20 C 5.617415 7.852229 2.467263 5.384277 6.833988 21 C 6.519613 8.768003 3.729678 4.825832 7.691146 22 C 7.235624 9.480687 4.874557 3.504871 8.297442 23 C 7.158481 9.363031 5.087009 2.591484 8.126822 24 C 6.343765 8.507763 4.253809 3.506637 7.315433 25 C 5.520861 7.713421 2.875412 4.828102 6.628034 26 C 4.036670 4.379924 4.430530 11.347589 4.669428 27 C 4.412789 4.486463 5.193965 11.529005 4.795603 28 C 5.497130 5.065812 6.539951 12.845609 5.645981 29 C 6.187046 5.527434 7.208929 13.926422 6.320169 30 C 5.925695 5.437323 6.684400 13.786359 6.224677 31 C 4.917568 4.882570 5.358349 12.561311 5.447636 32 H 2.097936 2.150607 6.340492 9.595653 1.080922 33 H 3.229944 2.145012 6.156712 12.250610 3.146001 34 H 3.225606 5.004190 1.936108 8.158020 4.360051 35 H 5.091033 6.137954 3.317046 10.938853 6.149104 36 H 6.920446 8.950644 3.344905 7.700853 8.217613 37 H 6.888161 9.090840 4.065635 5.629528 8.084634 38 H 8.062811 10.287437 5.831197 3.485584 9.092053 39 H 6.602399 8.652984 4.894031 3.488953 7.453240 40 H 5.116604 7.203857 2.530378 5.641518 6.201791 41 H 4.204335 4.547523 4.946228 10.732395 4.596321 42 H 7.133428 6.252691 8.281698 14.929371 7.145029 43 H 6.718468 6.108116 7.438955 14.691258 6.991614 44 H 3.263188 3.959256 4.078603 10.952993 4.120610 45 H 2.518829 4.181066 2.755405 9.197158 3.744993 46 H 5.634521 6.954912 3.005721 9.655966 6.660067 47 H 6.637031 7.922924 3.472512 10.548019 7.742510 48 H 6.093264 6.951980 4.187392 11.338406 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386050 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894675 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976363 2.526768 1.506824 2.481731 17 C 7.235584 4.807746 4.826261 3.916739 4.666111 18 C 6.679395 4.390981 4.277584 3.673321 4.351213 19 C 10.347814 8.952916 8.929076 8.921613 9.276510 20 C 7.381892 5.363309 5.288544 4.937794 5.488803 21 C 8.360676 6.397248 6.525877 6.143972 6.774995 22 C 9.231958 7.472135 7.590703 7.341198 7.891818 23 C 9.231144 7.661796 7.625733 7.539917 7.941500 24 C 8.353598 6.824199 6.600963 6.600315 6.883958 25 C 7.386254 5.631977 5.349013 5.240464 5.573506 26 C 3.311763 2.515200 1.525466 2.537185 2.999010 27 C 3.726338 3.582283 2.535855 3.621214 3.663817 28 C 4.387819 4.717549 3.805883 4.764233 4.654447 29 C 4.697799 5.074803 4.347838 5.118541 5.095035 30 C 4.370292 4.385464 3.844169 4.417124 4.637814 31 C 3.680529 3.103678 2.557369 3.122408 3.617487 32 H 3.130246 4.461069 5.222079 6.632725 7.633727 33 H 1.080404 2.863028 3.589602 4.877039 5.918819 34 H 4.372576 2.656769 1.930886 2.491873 3.088196 35 H 4.918783 2.740785 2.164121 1.091901 2.153851 36 H 8.159114 5.768800 5.885698 4.952571 5.662800 37 H 8.603250 6.548593 6.813765 6.306279 7.047980 38 H 10.065359 8.330685 8.550118 8.270619 8.869501 39 H 8.601481 7.280898 6.943122 7.076744 7.226813 40 H 6.842864 5.148993 4.636389 4.618225 4.802248 41 H 4.011817 3.827208 2.732014 3.865217 3.817213 42 H 5.528079 6.121648 5.430623 6.168660 6.058335 43 H 5.016743 5.061874 4.689567 5.088412 5.348846 44 H 2.727291 1.089853 2.184439 2.817571 4.228838 45 H 3.299554 1.089373 2.176968 2.735072 4.180675 46 H 6.067388 4.219745 2.781300 2.168487 1.091173 47 H 6.848247 4.712324 3.512176 2.172051 1.091955 48 H 5.883341 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869733 6.254626 5.764735 10.297668 6.772064 27 C 4.878536 7.245947 6.567119 10.543402 7.385561 28 C 6.128155 8.532916 7.915703 11.880039 8.763034 29 C 6.575906 8.988721 8.556737 12.921611 9.554516 30 C 5.869214 8.216302 7.963635 12.731312 9.095977 31 C 4.530115 6.858610 6.612028 11.486148 7.766586 32 H 6.769379 7.957467 7.055190 8.848881 7.132016 33 H 5.741951 7.651915 7.229652 11.266954 8.081205 34 H 2.453669 4.203958 3.189461 7.101986 3.792249 35 H 2.120113 4.265582 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821015 2.742553 2.723921 4.582050 2.157934 38 H 6.859799 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870697 4.631868 2.673201 3.401298 40 H 3.782031 4.021506 2.685943 4.591382 2.147494 41 H 4.901565 7.150109 6.297522 9.789709 6.929747 42 H 7.639268 10.054107 9.632431 13.940117 10.624540 43 H 6.509127 8.770634 8.658554 13.618180 9.865807 44 H 3.392244 5.164245 5.014765 9.866632 6.127711 45 H 2.565417 3.951436 3.545410 8.112958 4.480150 46 H 2.769609 4.794696 4.199919 8.596325 5.102756 47 H 2.685560 4.465646 4.390918 9.442413 5.585121 48 H 3.436812 5.699337 5.407597 10.257414 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036390 9.076667 9.033575 7.932794 6.724835 27 C 8.709856 9.618330 9.377309 8.163374 7.079401 28 C 10.089990 11.000036 10.736928 9.502255 8.441023 29 C 10.843783 11.852811 11.716158 10.536999 9.395261 30 C 10.318865 11.426587 11.451794 10.367498 9.138377 31 C 8.964736 10.094996 10.179223 9.145870 7.886344 32 H 7.897500 8.335214 8.060423 7.304310 6.809264 33 H 9.087440 10.043630 10.099943 9.205132 8.157509 34 H 5.115453 6.004625 5.847288 4.733868 3.548332 35 H 6.797510 8.066112 8.394966 7.543247 6.170643 36 H 2.929037 4.246052 5.260264 5.270396 4.274554 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272959 9.067183 8.694525 7.427784 6.444704 42 H 11.920659 12.919036 12.754165 11.554668 10.434259 43 H 11.041195 12.201023 12.310000 11.272545 10.010958 44 H 7.082601 8.235385 8.546630 7.776938 6.547553 45 H 5.411765 6.506777 6.803269 6.090314 4.907060 46 H 6.456054 7.444777 7.324450 6.170498 4.939492 47 H 6.779984 7.937469 8.092199 7.129657 5.816544 48 H 7.837409 8.941975 8.944478 7.836965 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640702 5.631311 6.456343 7.219635 7.227926 33 H 3.152474 3.657976 4.063017 4.065623 3.606332 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760882 4.035744 4.987519 5.043784 4.091861 36 H 7.308862 8.321403 9.603042 10.028559 9.212135 37 H 8.334615 9.148332 10.513961 11.153637 10.504638 38 H 10.052099 10.639373 12.022747 12.845426 12.372755 39 H 8.157782 8.204723 9.491522 10.619052 10.590749 40 H 5.910554 6.148741 7.488543 8.492655 8.328194 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734515 3.980715 4.912091 4.966464 4.032623 45 H 3.460641 4.489146 5.708234 6.127469 5.420819 46 H 3.319624 3.649801 4.730401 5.436789 5.220568 47 H 4.009143 4.725441 5.636449 5.960559 5.409210 48 H 2.672754 3.194925 3.929411 4.240292 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486615 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990287 4.953268 0.000000 35 H 2.825548 7.126416 4.792973 3.492463 0.000000 36 H 7.857274 8.765672 8.580921 5.244054 5.209955 37 H 9.128941 8.357936 9.264574 5.643336 6.806749 38 H 11.025904 9.087008 10.880671 7.026838 8.932864 39 H 9.444517 7.352849 9.477959 5.018024 8.082231 40 H 7.134417 6.451005 7.574988 2.764774 5.631662 41 H 3.363252 5.289483 4.212846 3.180145 4.519884 42 H 3.383837 8.001002 4.830025 6.932881 6.050261 43 H 2.132238 8.015247 4.114585 6.555060 4.560114 44 H 2.794202 5.157315 2.689437 3.641590 2.568132 45 H 4.096453 4.594614 3.789570 2.556019 3.026339 46 H 4.243844 7.403122 6.244628 2.663195 3.059891 47 H 4.431885 8.588535 6.842324 3.894753 2.516295 48 H 3.073287 7.889856 5.746768 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316828 0.000000 38 H 4.709073 2.456949 0.000000 39 H 6.282015 4.950821 4.296449 0.000000 40 H 4.743453 4.291362 4.950474 2.471199 0.000000 41 H 8.226057 8.822754 10.110525 7.366448 5.468158 42 H 11.089904 12.235953 13.916793 11.595887 9.511484 43 H 9.717343 11.142967 13.115231 11.548813 9.243355 44 H 6.059936 7.092742 9.040052 8.291465 6.109587 45 H 4.859922 5.513346 7.323157 6.660705 4.598819 46 H 5.802611 6.887161 8.469313 6.397183 4.059766 47 H 5.352934 6.961962 8.866396 7.548814 5.158621 48 H 6.692609 8.111360 9.929702 8.104571 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471058 5.965359 4.506801 0.000000 45 H 4.572001 7.185126 6.065801 1.770810 0.000000 46 H 3.491023 6.391099 6.054250 4.763605 4.407406 47 H 4.894167 6.874337 5.987933 4.915785 4.826601 48 H 3.557150 5.135886 4.550698 4.420696 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801264329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000025 0.000010 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3444 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000082 0.000000094 -0.000000139 2 9 0.000000214 0.000000607 0.000000320 3 9 0.000000130 0.000000693 0.000000207 4 8 -0.000000013 0.000000160 0.000000012 5 7 0.000000132 0.000000143 0.000000599 6 7 0.000000276 -0.000000440 0.000000167 7 7 0.000000167 0.000000109 0.000000886 8 7 -0.000000071 -0.000000129 -0.000000224 9 7 -0.000000424 -0.000001331 -0.000000535 10 6 0.000000371 -0.000000206 0.000000592 11 6 0.000000410 -0.000000074 0.000000279 12 6 0.000000150 0.000000305 0.000000334 13 6 0.000000141 0.000000051 0.000000136 14 6 -0.000000051 0.000000361 -0.000000116 15 6 -0.000000090 0.000000391 -0.000000288 16 6 -0.000000127 0.000000150 -0.000000155 17 6 -0.000000100 -0.000000155 -0.000000235 18 6 -0.000000210 -0.000000295 -0.000000199 19 6 -0.000000503 -0.000001062 -0.000000629 20 6 -0.000000249 -0.000000454 -0.000000370 21 6 -0.000000281 -0.000000712 -0.000000285 22 6 -0.000000423 -0.000000860 -0.000000375 23 6 -0.000000259 -0.000000958 -0.000000429 24 6 -0.000000287 -0.000000701 -0.000000474 25 6 -0.000000223 -0.000000457 -0.000000397 26 6 0.000000158 0.000000471 0.000000112 27 6 0.000000074 0.000000490 0.000000176 28 6 0.000000296 0.000000664 0.000000107 29 6 0.000000221 0.000000815 0.000000362 30 6 0.000000257 0.000000832 0.000000358 31 6 0.000000257 0.000000614 0.000000217 32 1 0.000000268 -0.000000424 0.000000596 33 1 0.000000376 0.000000252 0.000000701 34 1 -0.000000028 -0.000000031 -0.000000084 35 1 0.000000083 0.000000368 0.000000045 36 1 -0.000000205 -0.000000280 -0.000000313 37 1 -0.000000229 -0.000000710 -0.000000301 38 1 -0.000000370 -0.000001056 -0.000000426 39 1 -0.000000340 -0.000000700 -0.000000504 40 1 -0.000000227 -0.000000345 -0.000000356 41 1 0.000000074 0.000000327 0.000000073 42 1 0.000000329 0.000000987 0.000000348 43 1 0.000000347 0.000000942 0.000000433 44 1 0.000000211 0.000000152 0.000000427 45 1 0.000000104 -0.000000087 0.000000227 46 1 -0.000000115 0.000000346 -0.000000323 47 1 -0.000000107 0.000000520 -0.000000363 48 1 -0.000000032 0.000000621 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001331 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 0.000000194 RMS 0.000000055 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= 4.23D-11 DEPred=-2.90D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.58401364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469150D-03 Quartic linear search produced a step of -0.82496. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 -0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 -0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.561875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927257 6.670276 2 9 0 -1.999778 10.813992 2.821648 3 9 0 2.357987 9.390866 -0.063532 4 8 0 1.085909 8.421950 4.459201 5 7 0 1.126923 11.192009 5.092786 6 7 0 2.131407 10.913698 5.954338 7 7 0 2.718908 12.602304 4.576994 8 7 0 -0.490009 7.382037 6.489536 9 7 0 3.765251 4.253766 11.995094 10 6 0 3.058270 11.782569 5.605681 11 6 0 1.499058 12.197942 4.282329 12 6 0 -0.103088 10.428069 5.111497 13 6 0 -0.055683 9.191849 4.174609 14 6 0 -1.349057 8.335757 4.370750 15 6 0 -1.361825 7.112870 3.442862 16 6 0 -1.474885 7.878245 5.800914 17 6 0 -2.192351 7.232028 8.032919 18 6 0 -0.872894 7.015627 7.765425 19 6 0 2.983653 4.723233 11.282513 20 6 0 0.122259 6.433585 8.683381 21 6 0 -0.113973 6.374917 10.060928 22 6 0 0.817836 5.813040 10.915497 23 6 0 2.013637 5.304238 10.400056 24 6 0 2.264827 5.365343 9.026992 25 6 0 1.323990 5.926390 8.180235 26 6 0 0.064276 9.651572 2.725020 27 6 0 1.173753 9.302380 1.959473 28 6 0 1.274972 9.743787 0.651903 29 6 0 0.308096 10.531842 0.054443 30 6 0 -0.803970 10.887749 0.806876 31 6 0 -0.902302 10.445331 2.112534 32 1 0 4.010773 11.832253 6.114269 33 1 0 0.857138 12.599587 3.511685 34 1 0 0.928653 7.988713 5.319976 35 1 0 -2.207874 8.968116 4.136646 36 1 0 -2.742476 7.007106 8.933756 37 1 0 -1.027091 6.786613 10.475320 38 1 0 0.628449 5.773500 11.981765 39 1 0 3.192768 4.971445 8.629087 40 1 0 1.513684 5.968970 7.115006 41 1 0 1.952161 8.688728 2.391541 42 1 0 0.426751 10.856160 -0.972136 43 1 0 -1.595476 11.502514 0.395469 44 1 0 -0.928328 11.083138 4.832854 45 1 0 -0.246547 10.104539 6.141779 46 1 0 -0.475981 6.499783 3.616248 47 1 0 -2.249473 6.504254 3.627345 48 1 0 -1.371544 7.421348 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651219 4.233781 4.797092 0.000000 5 N 5.475603 3.882940 5.598862 2.841891 0.000000 6 N 5.959738 5.185593 6.211692 3.088254 1.352301 7 N 7.659732 5.342779 5.654916 4.489535 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368211 9 N 9.343159 12.665869 13.182589 9.018998 10.136165 10 C 7.239540 5.854300 6.192788 4.061821 2.083728 11 C 6.630873 4.036181 5.244420 3.802643 1.344331 12 C 4.115616 2.998295 5.823539 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875227 2.438096 3.848375 15 C 3.699384 3.806731 5.596523 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941679 4.272222 17 C 1.718857 6.326523 9.535128 4.993432 5.945032 18 C 2.540488 6.335485 8.796188 4.092160 5.346441 19 C 8.188876 11.555006 12.284584 7.989965 9.143590 20 C 3.985441 7.619115 9.500130 4.767170 6.045190 21 C 4.700883 8.698783 10.849481 6.083536 7.030408 22 C 6.073393 9.922644 11.649549 6.968647 7.933020 23 C 6.759394 10.192996 11.238585 6.773077 7.976166 24 C 6.291684 9.294134 9.942392 5.621158 7.121997 25 C 4.977409 7.978129 9.001747 4.486714 6.107203 26 C 5.270906 2.370839 3.620097 2.358620 3.018027 27 C 6.426840 3.619339 2.345802 2.651700 3.659309 28 C 7.588977 4.071502 1.345110 4.034664 4.673405 29 C 7.831943 3.614321 2.348999 4.945557 5.146961 30 C 6.918259 2.344078 3.605030 4.794922 4.710620 31 C 5.604866 1.357647 4.059144 3.681562 3.682008 32 H 8.023411 6.928559 6.845239 4.787927 3.125689 33 H 6.819194 3.438963 5.032953 4.289846 2.133996 34 H 4.132133 4.774888 5.743796 0.976401 3.217458 35 H 2.844803 2.275913 6.218303 3.354302 4.120773 36 H 2.454510 7.238912 10.613587 6.056398 6.873042 37 H 4.424729 8.703136 11.371380 6.582764 7.281412 38 H 6.770796 10.780625 12.695111 7.988275 8.778767 39 H 7.115422 9.737774 9.787225 5.807994 7.447722 40 H 4.918458 7.365568 7.997102 3.640523 5.614188 41 H 6.570814 4.507722 2.585551 2.257605 3.774144 42 H 8.863669 4.503623 2.588884 5.988262 6.114435 43 H 7.352680 2.554187 4.505509 5.761390 5.438075 44 H 4.186795 2.294644 6.135002 3.358376 2.074482 45 H 3.531368 3.821048 6.767483 2.727199 2.041910 46 H 4.197092 4.643893 5.470879 2.616255 5.173630 47 H 3.436919 4.391508 6.571438 3.936281 5.960085 48 H 4.593323 3.476455 4.882475 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430676 6.419202 0.000000 9 N 9.138647 11.217002 7.629186 0.000000 10 C 1.317411 1.358429 5.721553 9.899864 0.000000 11 C 2.201082 1.318472 5.658718 11.301872 2.086848 12 C 2.437045 3.602312 3.365562 10.023471 3.474633 13 C 3.303871 4.414914 2.970344 10.007206 4.296103 14 C 4.611634 5.898669 2.477256 10.047359 5.729755 15 C 5.740774 6.933435 3.180367 10.373141 6.783886 16 C 4.716234 6.434486 1.300155 8.886155 5.985930 17 C 6.047320 8.056286 2.302716 7.749961 7.359886 18 C 5.244122 7.367366 1.381575 6.857869 6.545401 19 C 8.212042 10.349582 6.489083 1.157180 9.059041 20 C 5.617452 7.852267 2.467263 5.384278 6.834035 21 C 6.519690 8.768073 3.729683 4.825832 7.691233 22 C 7.235695 9.480759 4.874561 3.504871 8.297528 23 C 7.158514 9.363078 5.087009 2.591484 8.126873 24 C 6.343757 8.507778 4.253805 3.506637 7.315444 25 C 5.520850 7.713428 2.875407 4.828102 6.628038 26 C 4.036644 4.379920 4.430531 11.347590 4.669407 27 C 4.412754 4.486470 5.193967 11.529009 4.795579 28 C 5.497090 5.065808 6.539953 12.845614 5.645946 29 C 6.187006 5.527413 7.208930 13.926425 6.320128 30 C 5.925662 5.437293 6.684400 13.786360 6.224638 31 C 4.917542 4.882546 5.358349 12.561310 5.447606 32 H 2.097936 2.150607 6.340527 9.595720 1.080922 33 H 3.229944 2.145012 6.156722 12.250636 3.146001 34 H 3.225612 5.004224 1.936112 8.158021 4.360074 35 H 5.091037 6.137947 3.317046 10.938853 6.149103 36 H 6.920486 8.950661 3.344905 7.700856 8.217651 37 H 6.888267 9.090930 4.065644 5.629527 8.084747 38 H 8.062903 10.287528 5.831202 3.485584 9.092161 39 H 6.602359 8.652977 4.894025 3.488954 7.453220 40 H 5.116549 7.203832 2.530368 5.641518 6.201754 41 H 4.204301 4.547547 4.946231 10.732400 4.596306 42 H 7.133387 6.252667 8.281698 14.929375 7.144984 43 H 6.718437 6.108076 7.438955 14.691258 6.991573 44 H 3.263192 3.959250 4.078587 10.952976 4.120610 45 H 2.518837 4.181065 2.755399 9.197139 3.744997 46 H 5.634517 6.954934 3.005720 9.655967 6.660075 47 H 6.637033 7.922932 3.472514 10.548024 7.742516 48 H 6.093250 6.951983 4.187391 11.338407 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894686 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976361 2.526768 1.506824 2.481731 17 C 7.235588 4.807744 4.826261 3.916738 4.666110 18 C 6.679409 4.390979 4.277585 3.673322 4.351213 19 C 10.347844 8.952909 8.929076 8.921613 9.276512 20 C 7.381914 5.363305 5.288544 4.937794 5.488803 21 C 8.360724 6.397268 6.525891 6.143977 6.774991 22 C 9.232007 7.472149 7.590715 7.341202 7.891816 23 C 9.231172 7.661790 7.625732 7.539917 7.941501 24 C 8.353601 6.824172 6.600950 6.600311 6.883964 25 C 7.386250 5.631947 5.348996 5.240459 5.573512 26 C 3.311769 2.515200 1.525465 2.537185 2.999011 27 C 3.726361 3.582283 2.535855 3.621214 3.663817 28 C 4.387834 4.717550 3.805882 4.764232 4.654447 29 C 4.697798 5.074804 4.347837 5.118540 5.095036 30 C 4.370276 4.385464 3.844169 4.417123 4.637816 31 C 3.680514 3.103678 2.557369 3.122408 3.617490 32 H 3.130246 4.461069 5.222075 6.632730 7.633727 33 H 1.080404 2.863027 3.589622 4.877041 5.918834 34 H 4.372607 2.656768 1.930886 2.491874 3.088195 35 H 4.918775 2.740787 2.164122 1.091901 2.153851 36 H 8.159116 5.768797 5.885697 4.952570 5.662799 37 H 8.603316 6.548632 6.813791 6.306289 7.047974 38 H 10.065423 8.330711 8.550136 8.270625 8.869496 39 H 8.601466 7.280856 6.943099 7.076737 7.226821 40 H 6.842834 5.148939 4.636356 4.618216 4.802260 41 H 4.011853 3.827208 2.732014 3.865217 3.817212 42 H 5.528076 6.121649 5.430623 6.168659 6.058336 43 H 5.016717 5.061875 4.689567 5.088412 5.348849 44 H 2.727283 1.089853 2.184438 2.817562 4.228833 45 H 3.299550 1.089373 2.176968 2.735079 4.180679 46 H 6.067410 4.219745 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452172 2.418936 23 C 6.320396 5.197119 4.266404 1.434304 2.792797 24 C 5.541453 4.933470 3.763015 2.452834 2.418638 25 C 4.159881 3.753805 2.486927 3.718359 1.398057 26 C 3.869732 6.254626 5.764735 10.297669 6.772065 27 C 4.878536 7.245948 6.567122 10.543406 7.385564 28 C 6.128155 8.532916 7.915705 11.880043 8.763037 29 C 6.575905 8.988720 8.556737 12.921614 9.554518 30 C 5.869212 8.216300 7.963635 12.731312 9.095977 31 C 4.530113 6.858607 6.612028 11.486147 7.766586 32 H 6.769403 7.957514 7.055239 8.848948 7.132075 33 H 5.741948 7.651903 7.229656 11.266978 8.081217 34 H 2.453671 4.203962 3.189465 7.101988 3.792253 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742544 2.723922 4.582049 2.157934 38 H 6.859803 5.067307 4.644829 2.671891 3.401659 39 H 6.183449 5.870703 4.631868 2.673202 3.401298 40 H 3.782026 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789715 6.929752 42 H 7.639267 10.054106 9.632432 13.940121 10.624542 43 H 6.509125 8.770630 8.658553 13.618180 9.865807 44 H 3.392227 5.164225 5.014747 9.866616 6.127694 45 H 2.565422 3.951440 3.545407 8.112940 4.480140 46 H 2.769608 4.794694 4.199917 8.596326 5.102755 47 H 2.685561 4.465646 4.390920 9.442417 5.585123 48 H 3.436812 5.699336 5.407596 10.257415 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036404 9.076679 9.033576 7.932782 6.724822 27 C 8.709872 9.618344 9.377313 8.163365 7.079390 28 C 10.090006 11.000051 10.736932 9.502247 8.441014 29 C 10.843797 11.852824 11.716161 10.536990 9.395251 30 C 10.318877 11.426598 11.451795 10.367487 9.138365 31 C 8.964748 10.095007 10.179222 9.145858 7.886330 32 H 7.897605 8.335319 8.060490 7.304328 6.809275 33 H 9.087473 10.043665 10.099964 9.205134 8.157504 34 H 5.115470 6.004639 5.847290 4.733856 3.548316 35 H 6.797516 8.066117 8.394966 7.543243 6.170638 36 H 2.929029 4.246047 5.260267 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272976 9.067200 8.694531 7.427777 6.444695 42 H 11.920673 12.919049 12.754168 11.554660 10.434250 43 H 11.041205 12.201032 12.310000 11.272533 10.010946 44 H 7.082604 8.235385 8.546613 7.776903 6.547515 45 H 5.411782 6.506785 6.803253 6.090274 4.907018 46 H 6.456047 7.444771 7.324451 6.170505 4.939499 47 H 6.779976 7.937463 8.092203 7.129671 5.816560 48 H 7.837406 8.941973 8.944479 7.836968 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640675 5.631276 6.456295 7.219583 7.227880 33 H 3.152502 3.658030 4.063070 4.065654 3.606336 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308862 8.321404 9.603041 10.028557 9.212131 37 H 8.334639 9.148358 10.513986 11.153660 10.504660 38 H 10.052118 10.639394 12.022768 12.845446 12.372773 39 H 8.157761 8.204705 9.491505 10.619034 10.590730 40 H 5.910527 6.148716 7.488520 8.492633 8.328170 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489142 5.708232 6.127470 5.420823 46 H 3.319629 3.649805 4.730406 5.436794 5.220574 47 H 4.009144 4.725440 5.636448 5.960559 5.409210 48 H 2.672754 3.194922 3.929409 4.240292 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486581 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990307 4.953301 0.000000 35 H 2.825546 7.126418 4.792958 3.492464 0.000000 36 H 7.857270 8.765724 8.580904 5.244058 5.209954 37 H 9.128963 8.358069 9.264620 5.643363 6.806760 38 H 11.025921 9.087140 10.880718 7.026857 8.932871 39 H 9.444496 7.352831 9.477950 5.018001 8.082224 40 H 7.134391 6.450970 7.574963 2.764734 5.631652 41 H 3.363252 5.289455 4.212911 3.180145 4.519883 42 H 3.383837 8.000944 4.830054 6.932881 6.050257 43 H 2.132238 8.015200 4.114570 6.555060 4.560111 44 H 2.794211 5.157317 2.689422 3.641585 2.568124 45 H 4.096458 4.594619 3.789562 2.556008 3.026354 46 H 4.243849 7.403128 6.244657 2.663193 3.059891 47 H 4.431886 8.588541 6.842331 3.894753 2.516294 48 H 3.073291 7.889843 5.746785 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709064 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822781 10.110548 7.366430 5.468133 42 H 11.089901 12.235976 13.916813 11.595870 9.511463 43 H 9.717338 11.142988 13.115247 11.548793 9.243332 44 H 6.059915 7.092764 9.040064 8.291418 6.109531 45 H 4.859926 5.513388 7.323179 6.660649 4.598752 46 H 5.802609 6.887152 8.469305 6.397194 4.059783 47 H 5.352934 6.961946 8.866384 7.548835 5.158649 48 H 6.692608 8.111356 9.929698 8.104576 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491026 6.391104 6.054255 4.763601 4.407404 47 H 4.894167 6.874336 5.987933 4.915776 4.826608 48 H 3.557146 5.135886 4.550703 4.420695 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797880853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000018 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000027 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2927 2790. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000123 0.000000109 -0.000000135 2 9 0.000000214 0.000000601 0.000000322 3 9 0.000000181 0.000000679 0.000000170 4 8 0.000000057 0.000000130 0.000000010 5 7 0.000000102 0.000000031 0.000000661 6 7 0.000000166 -0.000000217 0.000000302 7 7 0.000000431 0.000000042 0.000000826 8 7 -0.000000094 -0.000000033 -0.000000148 9 7 -0.000000423 -0.000001336 -0.000000534 10 6 0.000000328 -0.000000208 0.000000543 11 6 0.000000286 -0.000000154 0.000000364 12 6 0.000000210 0.000000220 0.000000277 13 6 0.000000074 0.000000175 0.000000125 14 6 0.000000029 0.000000377 -0.000000079 15 6 -0.000000119 0.000000409 -0.000000288 16 6 -0.000000059 0.000000057 -0.000000127 17 6 -0.000000092 -0.000000271 -0.000000286 18 6 -0.000000188 -0.000000254 -0.000000212 19 6 -0.000000499 -0.000001053 -0.000000635 20 6 -0.000000264 -0.000000459 -0.000000401 21 6 -0.000000228 -0.000000619 -0.000000299 22 6 -0.000000380 -0.000000879 -0.000000365 23 6 -0.000000312 -0.000000934 -0.000000427 24 6 -0.000000318 -0.000000686 -0.000000510 25 6 -0.000000246 -0.000000571 -0.000000391 26 6 0.000000112 0.000000435 0.000000083 27 6 0.000000077 0.000000488 0.000000170 28 6 0.000000199 0.000000689 0.000000165 29 6 0.000000256 0.000000819 0.000000335 30 6 0.000000268 0.000000829 0.000000357 31 6 0.000000273 0.000000592 0.000000229 32 1 0.000000255 -0.000000414 0.000000589 33 1 0.000000360 0.000000296 0.000000633 34 1 -0.000000059 -0.000000012 -0.000000099 35 1 0.000000084 0.000000390 0.000000048 36 1 -0.000000214 -0.000000292 -0.000000297 37 1 -0.000000228 -0.000000683 -0.000000288 38 1 -0.000000359 -0.000001033 -0.000000427 39 1 -0.000000349 -0.000000726 -0.000000501 40 1 -0.000000230 -0.000000364 -0.000000337 41 1 0.000000064 0.000000340 0.000000064 42 1 0.000000323 0.000000990 0.000000353 43 1 0.000000334 0.000000945 0.000000433 44 1 0.000000270 0.000000207 0.000000437 45 1 0.000000072 -0.000000134 0.000000176 46 1 -0.000000107 0.000000350 -0.000000325 47 1 -0.000000104 0.000000517 -0.000000359 48 1 -0.000000031 0.000000613 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 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= -3.09D-11 DEPred=-2.56D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.49503002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 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1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92579 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 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-3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.466909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927247 6.670271 2 9 0 -1.999782 10.813992 2.821647 3 9 0 2.357982 9.390868 -0.063537 4 8 0 1.085909 8.421956 4.459199 5 7 0 1.126922 11.192009 5.092792 6 7 0 2.131398 10.913699 5.954354 7 7 0 2.718918 12.602293 4.577005 8 7 0 -0.490006 7.382040 6.489535 9 7 0 3.765250 4.253768 11.995097 10 6 0 3.058267 11.782564 5.605701 11 6 0 1.499071 12.197933 4.282329 12 6 0 -0.103092 10.428072 5.111495 13 6 0 -0.055684 9.191852 4.174608 14 6 0 -1.349056 8.335758 4.370749 15 6 0 -1.361823 7.112871 3.442860 16 6 0 -1.474884 7.878244 5.800912 17 6 0 -2.192350 7.232020 8.032914 18 6 0 -0.872892 7.015626 7.765423 19 6 0 2.983654 4.723235 11.282515 20 6 0 0.122261 6.433586 8.683379 21 6 0 -0.113967 6.374929 10.060928 22 6 0 0.817842 5.813053 10.915499 23 6 0 2.013639 5.304240 10.400057 24 6 0 2.264825 5.365335 9.026992 25 6 0 1.323989 5.926381 8.180234 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173750 9.302383 1.959470 28 6 0 1.274968 9.743788 0.651899 29 6 0 0.308090 10.531842 0.054439 30 6 0 -0.803976 10.887749 0.806874 31 6 0 -0.902306 10.445332 2.112532 32 1 0 4.010765 11.832247 6.114298 33 1 0 0.857159 12.599575 3.511676 34 1 0 0.928655 7.988719 5.319976 35 1 0 -2.207874 8.968116 4.136646 36 1 0 -2.742476 7.007093 8.933750 37 1 0 -1.027081 6.786634 10.475319 38 1 0 0.628457 5.773521 11.981767 39 1 0 3.192763 4.971429 8.629087 40 1 0 1.513680 5.968952 7.115004 41 1 0 1.952159 8.688732 2.391538 42 1 0 0.426744 10.856160 -0.972140 43 1 0 -1.595483 11.502513 0.395467 44 1 0 -0.928328 11.083144 4.832849 45 1 0 -0.246557 10.104542 6.141776 46 1 0 -0.475976 6.499787 3.616243 47 1 0 -2.249469 6.504253 3.627344 48 1 0 -1.371545 7.421350 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233782 4.797093 0.000000 5 N 5.475606 3.882946 5.598869 2.841886 0.000000 6 N 5.959733 5.185600 6.211712 3.088255 1.352301 7 N 7.659735 5.342792 5.654922 4.489523 2.188467 8 N 2.551626 5.245104 7.422208 2.772580 4.368205 9 N 9.343158 12.665872 13.182596 9.019002 10.136162 10 C 7.239537 5.854310 6.192807 4.061816 2.083728 11 C 6.630880 4.036193 5.244415 3.802629 1.344332 12 C 4.115621 2.998295 5.823541 2.421511 1.448061 13 C 4.044335 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699381 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272220 17 C 1.718857 6.326525 9.535128 4.993433 5.945032 18 C 2.540488 6.335486 8.796188 4.092161 5.346437 19 C 8.188875 11.555009 12.284590 7.989969 9.143585 20 C 3.985441 7.619116 9.500132 4.767172 6.045184 21 C 4.700883 8.698780 10.849480 6.083534 7.030394 22 C 6.073393 9.922642 11.649550 6.968646 7.933007 23 C 6.759393 10.192998 11.238589 6.773080 7.976161 24 C 6.291683 9.294140 9.942399 5.621165 7.122000 25 C 4.977408 7.978135 9.001753 4.486722 6.107206 26 C 5.270908 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673413 29 C 7.831944 3.614321 2.348999 4.945557 5.146970 30 C 6.918259 2.344078 3.605030 4.794923 4.710630 31 C 5.604868 1.357647 4.059144 3.681562 3.682016 32 H 8.023405 6.928569 6.845265 4.787924 3.125689 33 H 6.819207 3.438977 5.032933 4.289829 2.133997 34 H 4.132134 4.774888 5.743797 0.976401 3.217450 35 H 2.844803 2.275913 6.218303 3.354302 4.120773 36 H 2.454510 7.238914 10.613587 6.056400 6.873043 37 H 4.424730 8.703129 11.371375 6.582758 7.281391 38 H 6.770796 10.780621 12.695109 7.988272 8.778751 39 H 7.115422 9.737783 9.787237 5.808005 7.447731 40 H 4.918457 7.365578 7.997112 3.640537 5.614200 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863668 4.503623 2.588884 5.988263 6.114445 43 H 7.352681 2.554187 4.505509 5.761391 5.438085 44 H 4.186807 2.294643 6.134999 3.358376 2.074482 45 H 3.531368 3.821044 6.767486 2.727202 2.041910 46 H 4.197090 4.643891 5.470873 2.616256 5.173628 47 H 3.436913 4.391507 6.571435 3.936282 5.960084 48 H 4.593319 3.476453 4.882473 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430665 6.419191 0.000000 9 N 9.138639 11.216986 7.629187 0.000000 10 C 1.317411 1.358429 5.721540 9.899847 0.000000 11 C 2.201082 1.318472 5.658711 11.301863 2.086848 12 C 2.437045 3.602312 3.365562 10.023476 3.474633 13 C 3.303874 4.414912 2.970344 10.007210 4.296103 14 C 4.611632 5.898667 2.477257 10.047361 5.729753 15 C 5.740774 6.933432 3.180369 10.373143 6.783886 16 C 4.716227 6.434482 1.300155 8.886155 5.985923 17 C 6.047311 8.056283 2.302716 7.749959 7.359878 18 C 5.244111 7.367357 1.381575 6.857869 6.545388 19 C 8.212032 10.349565 6.489084 1.157180 9.059024 20 C 5.617439 7.852253 2.467263 5.384278 6.834018 21 C 6.519666 8.768051 3.729682 4.825832 7.691205 22 C 7.235673 9.480737 4.874560 3.504870 8.297501 23 C 7.158503 9.363062 5.087010 2.591483 8.126855 24 C 6.343757 8.507770 4.253807 3.506637 7.315437 25 C 5.520850 7.713423 2.875410 4.828102 6.628033 26 C 4.036655 4.379924 4.430531 11.347595 4.669416 27 C 4.412769 4.486473 5.193967 11.529015 4.795592 28 C 5.497108 5.065816 6.539953 12.845620 5.645964 29 C 6.187024 5.527428 7.208930 13.926431 6.320149 30 C 5.925677 5.437309 6.684401 13.786365 6.224656 31 C 4.917553 4.882558 5.358349 12.561315 5.447619 32 H 2.097936 2.150607 6.340511 9.595698 1.080922 33 H 3.229944 2.145013 6.156718 12.250629 3.146001 34 H 3.225606 5.004209 1.936112 8.158025 4.360062 35 H 5.091035 6.137950 3.317046 10.938854 6.149103 36 H 6.920478 8.950660 3.344905 7.700853 8.217643 37 H 6.888235 9.090903 4.065641 5.629527 8.084712 38 H 8.062876 10.287500 5.831201 3.485584 9.092128 39 H 6.602368 8.652975 4.894028 3.488954 7.453222 40 H 5.116562 7.203836 2.530373 5.641518 6.201760 41 H 4.204315 4.547543 4.946231 10.732407 4.596315 42 H 7.133406 6.252683 8.281699 14.929381 7.145007 43 H 6.718450 6.108095 7.438955 14.691262 6.991592 44 H 3.263190 3.959252 4.078591 10.952984 4.120610 45 H 2.518835 4.181066 2.755398 9.197147 3.744996 46 H 5.634517 6.954925 3.005724 9.655972 6.660071 47 H 6.637031 7.922929 3.472514 10.548024 7.742514 48 H 6.093255 6.951984 4.187394 11.338411 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894681 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481731 17 C 7.235591 4.807748 4.826263 3.916739 4.666109 18 C 6.679405 4.390981 4.277586 3.673322 4.351214 19 C 10.347835 8.952913 8.929079 8.921615 9.276514 20 C 7.381906 5.363307 5.288546 4.937795 5.488805 21 C 8.360710 6.397263 6.525889 6.143976 6.774993 22 C 9.231993 7.472147 7.590714 7.341201 7.891818 23 C 9.231163 7.661794 7.625735 7.539919 7.941504 24 C 8.353598 6.824181 6.600956 6.600314 6.883966 25 C 7.386249 5.631957 5.349003 5.240462 5.573514 26 C 3.311768 2.515201 1.525466 2.537184 2.999010 27 C 3.726354 3.582285 2.535855 3.621213 3.663815 28 C 4.387832 4.717551 3.805883 4.764231 4.654444 29 C 4.697802 5.074805 4.347838 5.118539 5.095033 30 C 4.370285 4.385465 3.844169 4.417123 4.637814 31 C 3.680522 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222077 6.632728 7.633727 33 H 1.080404 2.863027 3.589615 4.877041 5.918829 34 H 4.372592 2.656766 1.930886 2.491875 3.088198 35 H 4.918778 2.740786 2.164121 1.091901 2.153851 36 H 8.159121 5.768803 5.885700 4.952570 5.662797 37 H 8.603297 6.548621 6.813784 6.306285 7.047976 38 H 10.065405 8.330705 8.550133 8.270624 8.869499 39 H 8.601468 7.280870 6.943109 7.076742 7.226823 40 H 6.842840 5.148956 4.636369 4.618221 4.802261 41 H 4.011841 3.827209 2.732014 3.865216 3.817210 42 H 5.528081 6.121650 5.430623 6.168658 6.058333 43 H 5.016729 5.061875 4.689567 5.088411 5.348846 44 H 2.727286 1.089852 2.184439 2.817565 4.228835 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067400 4.219745 2.781300 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297673 6.772066 27 C 4.878536 7.245948 6.567122 10.543411 7.385566 28 C 6.128154 8.532917 7.915705 11.880049 8.763039 29 C 6.575905 8.988720 8.556738 12.921619 9.554519 30 C 5.869212 8.216301 7.963635 12.731316 9.095978 31 C 4.530114 6.858609 6.612029 11.486151 7.766587 32 H 6.769394 7.957501 7.055222 8.848925 7.132053 33 H 5.741950 7.651912 7.229656 11.266971 8.081213 34 H 2.453672 4.203963 3.189466 7.101991 3.792255 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929753 42 H 7.639267 10.054106 9.632432 13.940126 10.624543 43 H 6.509125 8.770631 8.658553 13.618183 9.865808 44 H 3.392234 5.164236 5.014755 9.866622 6.127700 45 H 2.565420 3.951442 3.545409 8.112947 4.480144 46 H 2.769609 4.794694 4.199920 8.596331 5.102758 47 H 2.685559 4.465642 4.390918 9.442417 5.585122 48 H 3.436812 5.699335 5.407597 10.257419 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033580 7.932790 6.724829 27 C 8.709870 9.618344 9.377317 8.163373 7.079397 28 C 10.090004 11.000051 10.736936 9.502255 8.441020 29 C 10.843794 11.852823 11.716165 10.536997 9.395257 30 C 10.318875 11.426597 11.451798 10.367494 9.138372 31 C 8.964745 10.095005 10.179225 9.145865 7.886337 32 H 7.897571 8.335285 8.060466 7.304317 6.809267 33 H 9.087464 10.043655 10.099957 9.205132 8.157504 34 H 5.115468 6.004638 5.847293 4.733863 3.548324 35 H 6.797513 8.066115 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270400 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694535 7.427784 6.444702 42 H 11.920670 12.919049 12.754172 11.554667 10.434256 43 H 11.041202 12.201031 12.310003 11.272540 10.010952 44 H 7.082605 8.235387 8.546619 7.776915 6.547528 45 H 5.411778 6.506784 6.803259 6.090286 4.907031 46 H 6.456052 7.444777 7.324455 6.170508 4.939502 47 H 6.779978 7.937465 8.092203 7.129668 5.816557 48 H 7.837408 8.941976 8.944483 7.836972 6.554097 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631293 6.456318 7.219608 7.227901 33 H 3.152493 3.658012 4.063054 4.065647 3.606338 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308863 8.321405 9.603042 10.028558 9.212133 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052115 10.639392 12.022766 12.845443 12.372770 39 H 8.157772 8.204716 9.491516 10.619045 10.590740 40 H 5.910538 6.148727 7.488531 8.492643 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980722 4.912100 4.966473 4.032631 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319625 3.649800 4.730400 5.436789 5.220569 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194921 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486596 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990296 4.953287 0.000000 35 H 2.825546 7.126417 4.792964 3.492464 0.000000 36 H 7.857273 8.765711 8.580916 5.244060 5.209954 37 H 9.128957 8.358027 9.264609 5.643358 6.806755 38 H 11.025918 9.087099 10.880706 7.026855 8.932868 39 H 9.444506 7.352830 9.477951 5.018012 8.082228 40 H 7.134402 6.450975 7.574969 2.764749 5.631657 41 H 3.363251 5.289470 4.212888 3.180146 4.519882 42 H 3.383837 8.000972 4.830048 6.932881 6.050257 43 H 2.132238 8.015221 4.114579 6.555060 4.560111 44 H 2.794209 5.157316 2.689428 3.641585 2.568127 45 H 4.096456 4.594618 3.789566 2.556010 3.026347 46 H 4.243846 7.403125 6.244645 2.663196 3.059891 47 H 4.431885 8.588538 6.842329 3.894755 2.516295 48 H 3.073289 7.889849 5.746780 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110546 7.366442 5.468144 42 H 11.089902 12.235970 13.916810 11.595882 9.511473 43 H 9.717339 11.142981 13.115244 11.548803 9.243342 44 H 6.059927 7.092759 9.040062 8.291434 6.109549 45 H 4.859930 5.513377 7.323174 6.660667 4.598772 46 H 5.802608 6.887157 8.469311 6.397197 4.059784 47 H 5.352929 6.961949 8.866387 7.548832 5.158644 48 H 6.692606 8.111357 9.929701 8.104581 5.718509 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965369 4.506809 0.000000 45 H 4.571997 7.185128 6.065806 1.770809 0.000000 46 H 3.491021 6.391098 6.054251 4.763602 4.407404 47 H 4.894164 6.874333 5.987932 4.915780 4.826604 48 H 3.557146 5.135883 4.550699 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795676132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000008 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000011 0.000000115 -0.000000138 2 9 0.000000245 0.000000608 0.000000298 3 9 0.000000172 0.000000697 0.000000179 4 8 0.000000030 0.000000153 -0.000000063 5 7 0.000000343 -0.000000063 0.000000286 6 7 0.000000229 -0.000000289 0.000000518 7 7 0.000000285 -0.000000171 0.000000643 8 7 -0.000000125 -0.000000158 -0.000000265 9 7 -0.000000550 -0.000001229 -0.000000688 10 6 0.000000226 -0.000000214 0.000000453 11 6 0.000000320 0.000000372 0.000000764 12 6 0.000000094 -0.000000018 0.000000215 13 6 0.000000052 0.000000268 0.000000066 14 6 -0.000000013 0.000000258 -0.000000018 15 6 -0.000000031 0.000000467 -0.000000230 16 6 -0.000000075 0.000000119 -0.000000179 17 6 -0.000000197 -0.000000187 -0.000000244 18 6 -0.000000170 -0.000000242 -0.000000203 19 6 -0.000000213 -0.000001259 -0.000000323 20 6 -0.000000213 -0.000000516 -0.000000310 21 6 -0.000000265 -0.000000700 -0.000000358 22 6 -0.000000414 -0.000000877 -0.000000435 23 6 -0.000000419 -0.000000859 -0.000000542 24 6 -0.000000299 -0.000000693 -0.000000488 25 6 -0.000000313 -0.000000460 -0.000000373 26 6 0.000000139 0.000000424 0.000000237 27 6 0.000000170 0.000000465 0.000000128 28 6 0.000000179 0.000000660 0.000000218 29 6 0.000000280 0.000000850 0.000000309 30 6 0.000000293 0.000000807 0.000000337 31 6 0.000000181 0.000000649 0.000000295 32 1 0.000000253 -0.000000417 0.000000567 33 1 0.000000353 0.000000254 0.000000685 34 1 -0.000000045 -0.000000084 -0.000000044 35 1 0.000000036 0.000000408 0.000000010 36 1 -0.000000180 -0.000000267 -0.000000302 37 1 -0.000000249 -0.000000683 -0.000000296 38 1 -0.000000354 -0.000001066 -0.000000407 39 1 -0.000000320 -0.000000698 -0.000000490 40 1 -0.000000216 -0.000000309 -0.000000400 41 1 0.000000083 0.000000335 0.000000053 42 1 0.000000305 0.000000991 0.000000372 43 1 0.000000346 0.000000940 0.000000418 44 1 0.000000210 0.000000225 0.000000363 45 1 0.000000156 -0.000000052 0.000000273 46 1 -0.000000149 0.000000353 -0.000000328 47 1 -0.000000148 0.000000479 -0.000000364 48 1 -0.000000033 0.000000614 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 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 0.000000203 RMS 0.000000053 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.55D-11 DEPred=-4.47D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.25608791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 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-0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.378350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927259 6.670274 2 9 0 -1.999769 10.814003 2.821661 3 9 0 2.357975 9.390858 -0.063543 4 8 0 1.085912 8.421939 4.459193 5 7 0 1.126934 11.192006 5.092778 6 7 0 2.131441 10.913683 5.954300 7 7 0 2.718898 12.602321 4.576977 8 7 0 -0.490008 7.382036 6.489538 9 7 0 3.765241 4.253771 11.995110 10 6 0 3.058290 11.782566 5.605638 11 6 0 1.499045 12.197959 4.282333 12 6 0 -0.103073 10.428060 5.111502 13 6 0 -0.055677 9.191844 4.174609 14 6 0 -1.349054 8.335757 4.370751 15 6 0 -1.361827 7.112869 3.442864 16 6 0 -1.474883 7.878245 5.800915 17 6 0 -2.192353 7.232028 8.032918 18 6 0 -0.872896 7.015626 7.765427 19 6 0 2.983645 4.723237 11.282527 20 6 0 0.122254 6.433584 8.683385 21 6 0 -0.113996 6.374883 10.060928 22 6 0 0.817811 5.813007 10.915500 23 6 0 2.013630 5.304240 10.400066 24 6 0 2.264839 5.365378 9.027008 25 6 0 1.324004 5.926422 8.180248 26 6 0 0.064278 9.651571 2.725020 27 6 0 1.173750 9.302375 1.959467 28 6 0 1.274965 9.743783 0.651898 29 6 0 0.308091 10.531845 0.054444 30 6 0 -0.803970 10.887757 0.806883 31 6 0 -0.902299 10.445337 2.112541 32 1 0 4.010805 11.832244 6.114204 33 1 0 0.857102 12.599616 3.511713 34 1 0 0.928659 7.988702 5.319969 35 1 0 -2.207869 8.968119 4.136648 36 1 0 -2.742481 7.007108 8.933754 37 1 0 -1.027129 6.786551 10.475314 38 1 0 0.628407 5.773440 11.981764 39 1 0 3.192795 4.971508 8.629109 40 1 0 1.513714 5.969027 7.115023 41 1 0 1.952156 8.688717 2.391530 42 1 0 0.426743 10.856164 -0.972135 43 1 0 -1.595474 11.502528 0.395481 44 1 0 -0.928319 11.083129 4.832873 45 1 0 -0.246518 10.104524 6.141784 46 1 0 -0.475986 6.499779 3.616250 47 1 0 -2.249478 6.504258 3.627347 48 1 0 -1.371544 7.421347 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475610 3.882928 5.598860 2.841898 0.000000 6 N 5.959762 5.185582 6.211662 3.088246 1.352301 7 N 7.659738 5.342756 5.654926 4.489556 2.188467 8 N 2.551626 5.245103 7.422213 2.772585 4.368217 9 N 9.343160 12.665866 13.182609 9.019006 10.136170 10 C 7.239560 5.854281 6.192764 4.061826 2.083728 11 C 6.630870 4.036160 5.244446 3.802668 1.344332 12 C 4.115617 2.998295 5.823541 2.421511 1.448062 13 C 4.044334 2.870777 4.881317 1.406047 2.498450 14 C 2.846418 2.994130 5.875225 2.438095 3.848376 15 C 3.699382 3.806738 5.596521 2.956013 5.055245 16 C 1.735502 4.215464 7.167333 2.941682 4.272227 17 C 1.718857 6.326519 9.535130 4.993438 5.945042 18 C 2.540488 6.335482 8.796194 4.092167 5.346450 19 C 8.188876 11.555003 12.284602 7.989973 9.143596 20 C 3.985441 7.619112 9.500140 4.767178 6.045198 21 C 4.700881 8.698788 10.849500 6.083556 7.030441 22 C 6.073391 9.922648 11.649571 6.968666 7.933050 23 C 6.759394 10.192993 11.238601 6.773085 7.976173 24 C 6.291686 9.294123 9.942398 5.621153 7.121979 25 C 4.977412 7.978118 9.001749 4.486707 6.107183 26 C 5.270905 2.370839 3.620097 2.358620 3.018022 27 C 6.426838 3.619339 2.345802 2.651700 3.659307 28 C 7.588975 4.071502 1.345110 4.034664 4.673401 29 C 7.831939 3.614321 2.348999 4.945556 5.146953 30 C 6.918254 2.344078 3.605030 4.794922 4.710610 31 C 5.604862 1.357647 4.059144 3.681562 3.681998 32 H 8.023438 6.928539 6.845201 4.787927 3.125689 33 H 6.819179 3.438939 5.033012 4.289879 2.133996 34 H 4.132139 4.774888 5.743795 0.976401 3.217466 35 H 2.844802 2.275914 6.218299 3.354302 4.120773 36 H 2.454509 7.238906 10.613589 6.056404 6.873052 37 H 4.424725 8.703150 11.371405 6.582792 7.281465 38 H 6.770792 10.780634 12.695138 7.988299 8.778810 39 H 7.115426 9.737758 9.787225 5.807980 7.447685 40 H 4.918463 7.365549 7.997094 3.640497 5.614141 41 H 6.570814 4.507722 2.585551 2.257604 3.774146 42 H 8.863664 4.503623 2.588884 5.988262 6.114427 43 H 7.352675 2.554187 4.505509 5.761390 5.438063 44 H 4.186782 2.294647 6.135013 3.358377 2.074481 45 H 3.531378 3.821056 6.767480 2.727192 2.041912 46 H 4.197088 4.643901 5.470882 2.616252 5.173633 47 H 3.436915 4.391513 6.571434 3.936279 5.960086 48 H 4.593320 3.476466 4.882469 3.360998 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430690 6.419218 0.000000 9 N 9.138660 11.217032 7.629188 0.000000 10 C 1.317411 1.358429 5.721571 9.899893 0.000000 11 C 2.201082 1.318472 5.658728 11.301889 2.086848 12 C 2.437046 3.602312 3.365556 10.023461 3.474634 13 C 3.303864 4.414920 2.970345 10.007208 4.296100 14 C 4.611635 5.898672 2.477257 10.047361 5.729758 15 C 5.740768 6.933442 3.180368 10.373147 6.783885 16 C 4.716247 6.434495 1.300155 8.886156 5.985943 17 C 6.047349 8.056300 2.302716 7.749962 7.359915 18 C 5.244147 7.367385 1.381575 6.857870 6.545429 19 C 8.212057 10.349612 6.489085 1.157180 9.059071 20 C 5.617475 7.852290 2.467264 5.384279 6.834065 21 C 6.519746 8.768124 3.729687 4.825832 7.691297 22 C 7.235746 9.480811 4.874564 3.504871 8.297591 23 C 7.158531 9.363107 5.087010 2.591484 8.126904 24 C 6.343738 8.507778 4.253804 3.506638 7.315439 25 C 5.520830 7.713424 2.875404 4.828103 6.628030 26 C 4.036625 4.379918 4.430533 11.347596 4.669391 27 C 4.412728 4.486478 5.193971 11.529022 4.795561 28 C 5.497061 5.065810 6.539957 12.845629 5.645922 29 C 6.186979 5.527402 7.208932 13.926436 6.320100 30 C 5.925640 5.437273 6.684401 13.786365 6.224611 31 C 4.917523 4.882529 5.358349 12.561313 5.447584 32 H 2.097935 2.150607 6.340548 9.595760 1.080922 33 H 3.229944 2.145013 6.156728 12.250650 3.146001 34 H 3.225612 5.004246 1.936118 8.158028 4.360085 35 H 5.091040 6.137944 3.317046 10.938854 6.149104 36 H 6.920520 8.950675 3.344906 7.700858 8.217682 37 H 6.888350 9.091000 4.065650 5.629526 8.084836 38 H 8.062973 10.287596 5.831207 3.485584 9.092244 39 H 6.602311 8.652957 4.894022 3.488955 7.453186 40 H 5.116491 7.203800 2.530361 5.641518 6.201709 41 H 4.204276 4.547567 4.946236 10.732417 4.596295 42 H 7.133359 6.252655 8.281701 14.929388 7.144954 43 H 6.718416 6.108050 7.438955 14.691261 6.991544 44 H 3.263195 3.959245 4.078572 10.952957 4.120610 45 H 2.518845 4.181065 2.755388 9.197116 3.745002 46 H 5.634510 6.954948 3.005721 9.655975 6.660076 47 H 6.637032 7.922938 3.472516 10.548033 7.742518 48 H 6.093238 6.951985 4.187393 11.338413 6.996021 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386072 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894695 3.919095 2.561955 1.535120 0.000000 16 C 5.459877 2.976359 2.526769 1.506824 2.481730 17 C 7.235591 4.807742 4.826263 3.916738 4.666108 18 C 6.679418 4.390974 4.277587 3.673322 4.351214 19 C 10.347861 8.952899 8.929078 8.921616 9.276518 20 C 7.381926 5.363298 5.288546 4.937795 5.488806 21 C 8.360758 6.397280 6.525904 6.143981 6.774989 22 C 9.232041 7.472157 7.590727 7.341206 7.891815 23 C 9.231187 7.661781 7.625735 7.539920 7.941506 24 C 8.353594 6.824145 6.600941 6.600311 6.883974 25 C 7.386240 5.631918 5.348985 5.240458 5.573522 26 C 3.311777 2.515201 1.525465 2.537184 2.999013 27 C 3.726382 3.582285 2.535855 3.621212 3.663816 28 C 4.387853 4.717552 3.805882 4.764230 4.654447 29 C 4.697803 5.074807 4.347837 5.118539 5.095038 30 C 4.370269 4.385466 3.844169 4.417123 4.637820 31 C 3.680506 3.103679 2.557369 3.122408 3.617495 32 H 3.130246 4.461070 5.222071 6.632733 7.633724 33 H 1.080404 2.863026 3.589639 4.877045 5.918850 34 H 4.372627 2.656765 1.930886 2.491874 3.088192 35 H 4.918770 2.740790 2.164122 1.091901 2.153851 36 H 8.159117 5.768795 5.885699 4.952569 5.662797 37 H 8.603366 6.548661 6.813813 6.306296 7.047969 38 H 10.065470 8.330729 8.550154 8.270631 8.869493 39 H 8.601444 7.280815 6.943082 7.076735 7.226835 40 H 6.842802 5.148891 4.636332 4.618212 4.802277 41 H 4.011885 3.827208 2.732014 3.865215 3.817209 42 H 5.528081 6.121651 5.430623 6.168658 6.058338 43 H 5.016701 5.061877 4.689567 5.088412 5.348854 44 H 2.727275 1.089852 2.184438 2.817556 4.228831 45 H 3.299548 1.089373 2.176967 2.735083 4.180680 46 H 6.067427 4.219744 2.781302 2.168488 1.091173 47 H 6.848259 4.712324 3.512176 2.172051 1.091955 48 H 5.883356 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764738 10.297675 6.772068 27 C 4.878537 7.245950 6.567126 10.543418 7.385572 28 C 6.128154 8.532917 7.915709 11.880057 8.763044 29 C 6.575904 8.988719 8.556739 12.921624 9.554523 30 C 5.869211 8.216297 7.963635 12.731317 9.095979 31 C 4.530112 6.858605 6.612027 11.486150 7.766587 32 H 6.769419 7.957552 7.055274 8.848989 7.132114 33 H 5.741946 7.651894 7.229656 11.266991 8.081222 34 H 2.453675 4.203970 3.189473 7.101995 3.792261 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597069 2.932290 37 H 4.821026 2.742535 2.723923 4.582049 2.157935 38 H 6.859805 5.067302 4.644829 2.671892 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782024 4.021521 2.685945 4.591381 2.147494 41 H 4.901568 7.150116 6.297533 9.789731 6.929762 42 H 7.639266 10.054104 9.632434 13.940132 10.624547 43 H 6.509123 8.770626 8.658551 13.618183 9.865807 44 H 3.392214 5.164209 5.014731 9.866596 6.127676 45 H 2.565422 3.951442 3.545400 8.112919 4.480126 46 H 2.769608 4.794691 4.199917 8.596334 5.102757 47 H 2.685561 4.465643 4.390920 9.442425 5.585126 48 H 3.436812 5.699335 5.407597 10.257421 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036418 9.076692 9.033582 7.932778 6.724816 27 C 8.709889 9.618362 9.377323 8.163366 7.079388 28 C 10.090023 11.000069 10.736944 9.502250 8.441013 29 C 10.843810 11.852839 11.716170 10.536990 9.395248 30 C 10.318887 11.426608 11.451799 10.367483 9.138360 31 C 8.964758 10.095016 10.179224 9.145852 7.886323 32 H 7.897684 8.335398 8.060531 7.304326 6.809271 33 H 9.087494 10.043688 10.099975 9.205129 8.157495 34 H 5.115490 6.004656 5.847298 4.733851 3.548308 35 H 6.797519 8.066120 8.394967 7.543240 6.170635 36 H 2.929020 4.246042 5.260269 5.270411 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272997 9.067221 8.694545 7.427780 6.444695 42 H 11.920686 12.919064 12.754178 11.554661 10.434249 43 H 11.041213 12.201041 12.310002 11.272528 10.010939 44 H 7.082603 8.235381 8.546594 7.776870 6.547480 45 H 5.411791 6.506787 6.803233 6.090233 4.906976 46 H 6.456045 7.444771 7.324457 6.170518 4.939512 47 H 6.779970 7.937460 8.092211 7.129688 5.816578 48 H 7.837405 8.941974 8.944484 7.836977 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640655 5.631248 6.456259 7.219545 7.227847 33 H 3.152528 3.658078 4.063120 4.065687 3.606346 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760878 4.035739 4.987512 5.043777 4.091855 36 H 7.308861 8.321405 9.603042 10.028555 9.212127 37 H 8.334661 9.148382 10.514009 11.153680 10.504678 38 H 10.052136 10.639417 12.022792 12.845465 12.372788 39 H 8.157749 8.204698 9.491500 10.619028 10.590720 40 H 5.910509 6.148702 7.488509 8.492621 8.328156 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734529 3.980733 4.912113 4.966488 4.032645 45 H 3.460641 4.489140 5.708231 6.127472 5.420828 46 H 3.319634 3.649808 4.730410 5.436800 5.220581 47 H 4.009144 4.725438 5.636446 5.960558 5.409212 48 H 2.672755 3.194918 3.929406 4.240293 3.855385 31 32 33 34 35 31 C 0.000000 32 H 6.486556 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990316 4.953326 0.000000 35 H 2.825544 7.126419 4.792950 3.492465 0.000000 36 H 7.857267 8.765767 8.580890 5.244067 5.209952 37 H 9.128980 8.358175 9.264653 5.643391 6.806767 38 H 11.025935 9.087242 10.880751 7.026880 8.932876 39 H 9.444483 7.352794 9.477934 5.017986 8.082219 40 H 7.134374 6.450924 7.574938 2.764705 5.631647 41 H 3.363251 5.289433 4.212966 3.180145 4.519879 42 H 3.383837 8.000902 4.830086 6.932881 6.050253 43 H 2.132238 8.015166 4.114565 6.555060 4.560108 44 H 2.794219 5.157318 2.689410 3.641580 2.568121 45 H 4.096462 4.594625 3.789556 2.555998 3.026365 46 H 4.243856 7.403125 6.244684 2.663189 3.059891 47 H 4.431889 8.588541 6.842340 3.894753 2.516293 48 H 3.073297 7.889830 5.746804 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.709054 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743479 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822808 10.110575 7.366425 5.468119 42 H 11.089899 12.235996 13.916833 11.595866 9.511453 43 H 9.717332 11.143002 13.115260 11.548783 9.243318 44 H 6.059898 7.092778 9.040068 8.291375 6.109482 45 H 4.859929 5.513419 7.323192 6.660595 4.598690 46 H 5.802606 6.887145 8.469302 6.397212 4.059805 47 H 5.352931 6.961931 8.866375 7.548860 5.158679 48 H 6.692606 8.111353 9.929697 8.104588 5.718518 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965385 4.506821 0.000000 45 H 4.571989 7.185130 6.065814 1.770810 0.000000 46 H 3.491026 6.391110 6.054263 4.763599 4.407400 47 H 4.894163 6.874335 5.987936 4.915772 4.826610 48 H 3.557138 5.135886 4.550710 4.420699 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793709768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000029 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2516 516. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000117 0.000000041 -0.000000165 2 9 0.000000245 0.000000579 0.000000337 3 9 0.000000182 0.000000690 0.000000164 4 8 0.000000006 -0.000000036 0.000000097 5 7 0.000000030 0.000000091 0.000000664 6 7 0.000000194 -0.000000219 0.000000279 7 7 0.000000439 0.000000023 0.000000762 8 7 -0.000000067 -0.000000018 -0.000000155 9 7 -0.000000461 -0.000001316 -0.000000575 10 6 0.000000258 -0.000000203 0.000000595 11 6 0.000000387 -0.000000209 0.000000395 12 6 0.000000211 0.000000148 0.000000325 13 6 0.000000076 0.000000281 0.000000108 14 6 0.000000031 0.000000306 -0.000000082 15 6 -0.000000107 0.000000464 -0.000000270 16 6 -0.000000048 0.000000073 -0.000000110 17 6 -0.000000143 -0.000000199 -0.000000254 18 6 -0.000000192 -0.000000279 -0.000000264 19 6 -0.000000429 -0.000001100 -0.000000576 20 6 -0.000000225 -0.000000463 -0.000000336 21 6 -0.000000270 -0.000000659 -0.000000363 22 6 -0.000000282 -0.000000862 -0.000000372 23 6 -0.000000389 -0.000000888 -0.000000462 24 6 -0.000000344 -0.000000727 -0.000000495 25 6 -0.000000245 -0.000000527 -0.000000384 26 6 0.000000127 0.000000457 0.000000127 27 6 0.000000118 0.000000473 0.000000124 28 6 0.000000184 0.000000678 0.000000204 29 6 0.000000254 0.000000842 0.000000311 30 6 0.000000287 0.000000811 0.000000346 31 6 0.000000235 0.000000593 0.000000267 32 1 0.000000248 -0.000000382 0.000000602 33 1 0.000000360 0.000000284 0.000000596 34 1 -0.000000042 0.000000063 -0.000000128 35 1 0.000000084 0.000000437 0.000000019 36 1 -0.000000186 -0.000000315 -0.000000287 37 1 -0.000000216 -0.000000649 -0.000000295 38 1 -0.000000327 -0.000001019 -0.000000419 39 1 -0.000000360 -0.000000760 -0.000000492 40 1 -0.000000263 -0.000000396 -0.000000356 41 1 0.000000060 0.000000361 0.000000056 42 1 0.000000314 0.000000991 0.000000360 43 1 0.000000329 0.000000944 0.000000432 44 1 0.000000236 0.000000197 0.000000376 45 1 0.000000081 -0.000000073 0.000000197 46 1 -0.000000116 0.000000353 -0.000000335 47 1 -0.000000118 0.000000505 -0.000000357 48 1 -0.000000027 0.000000613 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001316 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000049 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= 4.18D-11 DEPred=-3.38D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.83952032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Quartic linear search produced a step of -0.80052. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.985853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927242 6.670268 2 9 0 -1.999780 10.813996 2.821651 3 9 0 2.357976 9.390868 -0.063541 4 8 0 1.085910 8.421951 4.459195 5 7 0 1.126926 11.192004 5.092792 6 7 0 2.131407 10.913688 5.954347 7 7 0 2.718921 12.602290 4.577004 8 7 0 -0.490006 7.382040 6.489535 9 7 0 3.765250 4.253779 11.995104 10 6 0 3.058275 11.782554 5.605693 11 6 0 1.499071 12.197934 4.282334 12 6 0 -0.103087 10.428068 5.111497 13 6 0 -0.055683 9.191850 4.174606 14 6 0 -1.349056 8.335758 4.370748 15 6 0 -1.361825 7.112872 3.442858 16 6 0 -1.474884 7.878242 5.800911 17 6 0 -2.192352 7.232015 8.032912 18 6 0 -0.872893 7.015624 7.765422 19 6 0 2.983653 4.723244 11.282521 20 6 0 0.122260 6.433587 8.683380 21 6 0 -0.113973 6.374922 10.060927 22 6 0 0.817835 5.813048 10.915499 23 6 0 2.013638 5.304246 10.400061 24 6 0 2.264830 5.365349 9.026997 25 6 0 1.323994 5.926392 8.180237 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173748 9.302382 1.959467 28 6 0 1.274964 9.743789 0.651897 29 6 0 0.308087 10.531846 0.054440 30 6 0 -0.803977 10.887754 0.806877 31 6 0 -0.902306 10.445335 2.112534 32 1 0 4.010777 11.832233 6.114284 33 1 0 0.857154 12.599582 3.511689 34 1 0 0.928657 7.988715 5.319971 35 1 0 -2.207873 8.968117 4.136646 36 1 0 -2.742478 7.007087 8.933747 37 1 0 -1.027093 6.786618 10.475316 38 1 0 0.628446 5.773509 11.981767 39 1 0 3.192773 4.971452 8.629095 40 1 0 1.513690 5.968970 7.115009 41 1 0 1.952156 8.688729 2.391533 42 1 0 0.426740 10.856165 -0.972139 43 1 0 -1.595484 11.502520 0.395471 44 1 0 -0.928324 11.083141 4.832854 45 1 0 -0.246550 10.104534 6.141777 46 1 0 -0.475979 6.499787 3.616238 47 1 0 -2.249471 6.504253 3.627344 48 1 0 -1.371550 7.421352 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475609 3.882945 5.598870 2.841887 0.000000 6 N 5.959739 5.185598 6.211706 3.088252 1.352301 7 N 7.659739 5.342789 5.654925 4.489525 2.188467 8 N 2.551626 5.245104 7.422210 2.772581 4.368202 9 N 9.343158 12.665869 13.182603 9.019005 10.136154 10 C 7.239543 5.854307 6.192802 4.061814 2.083728 11 C 6.630881 4.036191 5.244423 3.802634 1.344332 12 C 4.115624 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848374 15 C 3.699379 3.806731 5.596519 2.956017 5.055244 16 C 1.735502 4.215466 7.167332 2.941680 4.272220 17 C 1.718857 6.326524 9.535129 4.993436 5.945034 18 C 2.540488 6.335485 8.796190 4.092163 5.346436 19 C 8.188875 11.555007 12.284597 7.989972 9.143579 20 C 3.985441 7.619114 9.500135 4.767175 6.045181 21 C 4.700882 8.698779 10.849485 6.083540 7.030397 22 C 6.073392 9.922641 11.649556 6.968652 7.933008 23 C 6.759393 10.192996 11.238595 6.773083 7.976155 24 C 6.291684 9.294136 9.942403 5.621165 7.121988 25 C 4.977409 7.978132 9.001756 4.486720 6.107195 26 C 5.270908 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651700 3.659315 28 C 7.588977 4.071502 1.345110 4.034664 4.673414 29 C 7.831943 3.614321 2.348999 4.945557 5.146970 30 C 6.918259 2.344078 3.605030 4.794922 4.710629 31 C 5.604867 1.357647 4.059144 3.681562 3.682015 32 H 8.023412 6.928566 6.845256 4.787921 3.125689 33 H 6.819206 3.438974 5.032949 4.289836 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217450 35 H 2.844802 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238913 10.613588 6.056402 6.873046 37 H 4.424728 8.703130 11.371382 6.582766 7.281400 38 H 6.770794 10.780621 12.695118 7.988280 8.778755 39 H 7.115423 9.737778 9.787239 5.808002 7.447713 40 H 4.918459 7.365573 7.997112 3.640531 5.614182 41 H 6.570813 4.507722 2.585552 2.257605 3.774148 42 H 8.863667 4.503623 2.588884 5.988262 6.114445 43 H 7.352680 2.554187 4.505509 5.761390 5.438084 44 H 4.186808 2.294645 6.135002 3.358376 2.074481 45 H 3.531372 3.821045 6.767485 2.727200 2.041911 46 H 4.197089 4.643892 5.470871 2.616254 5.173627 47 H 3.436909 4.391511 6.571434 3.936281 5.960084 48 H 4.593316 3.476455 4.882473 3.361007 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430663 6.419190 0.000000 9 N 9.138631 11.216980 7.629188 0.000000 10 C 1.317411 1.358429 5.721539 9.899841 0.000000 11 C 2.201082 1.318472 5.658710 11.301857 2.086848 12 C 2.437045 3.602312 3.365558 10.023469 3.474633 13 C 3.303872 4.414912 2.970344 10.007210 4.296102 14 C 4.611631 5.898667 2.477257 10.047362 5.729753 15 C 5.740772 6.933433 3.180371 10.373149 6.783884 16 C 4.716228 6.434483 1.300155 8.886156 5.985925 17 C 6.047317 8.056286 2.302716 7.749960 7.359884 18 C 5.244112 7.367358 1.381575 6.857869 6.545390 19 C 8.212025 10.349561 6.489085 1.157180 9.059018 20 C 5.617437 7.852252 2.467264 5.384278 6.834018 21 C 6.519673 8.768057 3.729683 4.825832 7.691213 22 C 7.235678 9.480741 4.874561 3.504871 8.297507 23 C 7.158497 9.363058 5.087010 2.591484 8.126851 24 C 6.343741 8.507759 4.253807 3.506637 7.315423 25 C 5.520836 7.713412 2.875410 4.828102 6.628020 26 C 4.036651 4.379924 4.430531 11.347596 4.669413 27 C 4.412764 4.486474 5.193968 11.529020 4.795587 28 C 5.497103 5.065818 6.539954 12.845625 5.645959 29 C 6.187020 5.527427 7.208931 13.926434 6.320144 30 C 5.925674 5.437307 6.684401 13.786366 6.224652 31 C 4.917550 4.882556 5.358349 12.561315 5.447616 32 H 2.097935 2.150607 6.340511 9.595691 1.080922 33 H 3.229944 2.145013 6.156716 12.250624 3.146001 34 H 3.225602 5.004210 1.936114 8.158027 4.360061 35 H 5.091035 6.137950 3.317046 10.938854 6.149103 36 H 6.920485 8.950664 3.344906 7.700853 8.217650 37 H 6.888250 9.090915 4.065642 5.629527 8.084729 38 H 8.062885 10.287509 5.831202 3.485584 9.092140 39 H 6.602344 8.652957 4.894028 3.488954 7.453199 40 H 5.116537 7.203818 2.530372 5.641518 6.201738 41 H 4.204310 4.547546 4.946232 10.732412 4.596311 42 H 7.133401 6.252683 8.281699 14.929385 7.145002 43 H 6.718448 6.108092 7.438955 14.691262 6.991587 44 H 3.263191 3.959251 4.078586 10.952974 4.120610 45 H 2.518838 4.181066 2.755392 9.197136 3.744998 46 H 5.634513 6.954926 3.005728 9.655981 6.660068 47 H 6.637029 7.922930 3.472515 10.548029 7.742512 48 H 6.093253 6.951985 4.187396 11.338418 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563387 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235591 4.807749 4.826264 3.916738 4.666108 18 C 6.679404 4.390978 4.277586 3.673322 4.351215 19 C 10.347830 8.952906 8.929079 8.921616 9.276520 20 C 7.381904 5.363302 5.288546 4.937795 5.488808 21 C 8.360712 6.397263 6.525891 6.143977 6.774995 22 C 9.231994 7.472145 7.590716 7.341203 7.891821 23 C 9.231158 7.661788 7.625735 7.539920 7.941508 24 C 8.353588 6.824170 6.600954 6.600315 6.883973 25 C 7.386240 5.631946 5.349000 5.240463 5.573520 26 C 3.311771 2.515201 1.525466 2.537184 2.999010 27 C 3.726361 3.582285 2.535855 3.621213 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654444 29 C 4.697806 5.074806 4.347838 5.118539 5.095034 30 C 4.370287 4.385466 3.844169 4.417123 4.637815 31 C 3.680522 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632727 7.633724 33 H 1.080404 2.863027 3.589620 4.877043 5.918834 34 H 4.372595 2.656765 1.930886 2.491875 3.088198 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159122 5.768803 5.885701 4.952570 5.662796 37 H 8.603305 6.548626 6.813789 6.306287 7.047976 38 H 10.065410 8.330706 8.550137 8.270625 8.869501 39 H 8.601453 7.280855 6.943104 7.076742 7.226832 40 H 6.842825 5.148940 4.636362 4.618221 4.802270 41 H 4.011849 3.827209 2.732014 3.865215 3.817209 42 H 5.528086 6.121651 5.430623 6.168658 6.058333 43 H 5.016729 5.061876 4.689567 5.088412 5.348848 44 H 2.727284 1.089852 2.184439 2.817565 4.228836 45 H 3.299552 1.089373 2.176967 2.735075 4.180676 46 H 6.067403 4.219744 2.781300 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833549 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027724 2.501161 3.716937 1.398887 22 C 5.973324 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297674 6.772067 27 C 4.878536 7.245949 6.567124 10.543415 7.385568 28 C 6.128154 8.532917 7.915707 11.880053 8.763041 29 C 6.575905 8.988720 8.556738 12.921622 9.554521 30 C 5.869212 8.216301 7.963635 12.731318 9.095978 31 C 4.530114 6.858609 6.612028 11.486151 7.766587 32 H 6.769395 7.957508 7.055225 8.848920 7.132054 33 H 5.741950 7.651910 7.229654 11.266966 8.081210 34 H 2.453674 4.203967 3.189469 7.101993 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671892 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401299 40 H 3.782029 4.021513 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789726 6.929757 42 H 7.639267 10.054106 9.632433 13.940130 10.624545 43 H 6.509125 8.770630 8.658553 13.618184 9.865807 44 H 3.392232 5.164234 5.014750 9.866613 6.127694 45 H 2.565418 3.951443 3.545404 8.112937 4.480136 46 H 2.769611 4.794695 4.199923 8.596339 5.102764 47 H 2.685558 4.465639 4.390918 9.442422 5.585124 48 H 3.436812 5.699334 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076681 9.033581 7.932789 6.724828 27 C 8.709874 9.618349 9.377320 8.163374 7.079398 28 C 10.090009 11.000056 10.736940 9.502257 8.441021 29 C 10.843798 11.852827 11.716168 10.536998 9.395258 30 C 10.318877 11.426599 11.451799 10.367493 9.138371 31 C 8.964747 10.095007 10.179225 9.145863 7.886335 32 H 7.897582 8.335294 8.060463 7.304301 6.809253 33 H 9.087464 10.043655 10.099953 9.205124 8.157497 34 H 5.115474 6.004643 5.847296 4.733862 3.548322 35 H 6.797513 8.066115 8.394967 7.543245 6.170640 36 H 2.929029 4.246046 5.260265 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272981 9.067207 8.694540 7.427787 6.444703 42 H 11.920674 12.919053 12.754175 11.554668 10.434257 43 H 11.041203 12.201032 12.310003 11.272539 10.010951 44 H 7.082602 8.235382 8.546611 7.776903 6.547517 45 H 5.411776 6.506780 6.803249 6.090271 4.907016 46 H 6.456056 7.444782 7.324463 6.170518 4.939511 47 H 6.779976 7.937465 8.092207 7.129676 5.816564 48 H 7.837410 8.941979 8.944489 7.836980 6.554104 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631286 6.456310 7.219601 7.227895 33 H 3.152501 3.658025 4.063069 4.065658 3.606344 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308864 8.321405 9.603042 10.028558 9.212132 37 H 8.334638 9.148358 10.513986 11.153659 10.504657 38 H 10.052119 10.639398 12.022773 12.845448 12.372773 39 H 8.157769 8.204716 9.491517 10.619045 10.590738 40 H 5.910534 6.148725 7.488530 8.492641 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319625 3.649799 4.730399 5.436788 5.220570 47 H 4.009144 4.725438 5.636446 5.960557 5.409211 48 H 2.672755 3.194922 3.929408 4.240290 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990293 4.953291 0.000000 35 H 2.825546 7.126417 4.792964 3.492464 0.000000 36 H 7.857272 8.765721 8.580913 5.244063 5.209953 37 H 9.128960 8.358047 9.264612 5.643366 6.806755 38 H 11.025920 9.087114 10.880708 7.026862 8.932868 39 H 9.444503 7.352804 9.477939 5.018007 8.082227 40 H 7.134398 6.450950 7.574957 2.764741 5.631657 41 H 3.363251 5.289462 4.212903 3.180145 4.519881 42 H 3.383837 8.000964 4.830059 6.932881 6.050256 43 H 2.132238 8.015216 4.114582 6.555060 4.560111 44 H 2.794211 5.157317 2.689424 3.641584 2.568128 45 H 4.096457 4.594620 3.789564 2.556007 3.026348 46 H 4.243846 7.403120 6.244651 2.663196 3.059891 47 H 4.431887 8.588535 6.842333 3.894754 2.516295 48 H 3.073291 7.889846 5.746788 3.763171 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316807 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743465 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822784 10.110554 7.366442 5.468142 42 H 11.089901 12.235974 13.916815 11.595882 9.511472 43 H 9.717338 11.142983 13.115246 11.548801 9.243339 44 H 6.059925 7.092760 9.040059 8.291419 6.109534 45 H 4.859931 5.513381 7.323174 6.660648 4.598752 46 H 5.802609 6.887159 8.469315 6.397209 4.059796 47 H 5.352925 6.961944 8.866385 7.548842 5.158654 48 H 6.692604 8.111357 9.929703 8.104590 5.718518 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965372 4.506811 0.000000 45 H 4.571996 7.185129 6.065807 1.770809 0.000000 46 H 3.491018 6.391098 6.054252 4.763602 4.407402 47 H 4.894163 6.874334 5.987935 4.915781 4.826603 48 H 3.557146 5.135884 4.550701 4.420699 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795505636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000029 0.000004 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3512 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3314 1964. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000058 0.000000055 -0.000000176 2 9 0.000000256 0.000000604 0.000000309 3 9 0.000000165 0.000000695 0.000000173 4 8 -0.000000036 0.000000056 0.000000002 5 7 0.000000281 0.000000006 0.000000403 6 7 0.000000171 -0.000000262 0.000000333 7 7 0.000000344 -0.000000039 0.000000645 8 7 -0.000000111 -0.000000114 -0.000000189 9 7 -0.000000484 -0.000001272 -0.000000611 10 6 0.000000218 -0.000000261 0.000000600 11 6 0.000000317 0.000000089 0.000000634 12 6 0.000000146 0.000000093 0.000000343 13 6 0.000000097 0.000000272 0.000000069 14 6 -0.000000020 0.000000291 -0.000000061 15 6 -0.000000036 0.000000472 -0.000000234 16 6 -0.000000048 0.000000111 -0.000000130 17 6 -0.000000162 -0.000000148 -0.000000233 18 6 -0.000000156 -0.000000280 -0.000000283 19 6 -0.000000407 -0.000001139 -0.000000526 20 6 -0.000000209 -0.000000493 -0.000000309 21 6 -0.000000296 -0.000000754 -0.000000369 22 6 -0.000000290 -0.000000886 -0.000000435 23 6 -0.000000364 -0.000000888 -0.000000495 24 6 -0.000000321 -0.000000720 -0.000000405 25 6 -0.000000270 -0.000000419 -0.000000364 26 6 0.000000183 0.000000448 0.000000209 27 6 0.000000137 0.000000472 0.000000139 28 6 0.000000197 0.000000653 0.000000223 29 6 0.000000271 0.000000856 0.000000304 30 6 0.000000279 0.000000815 0.000000348 31 6 0.000000201 0.000000624 0.000000298 32 1 0.000000261 -0.000000385 0.000000591 33 1 0.000000367 0.000000239 0.000000627 34 1 -0.000000033 -0.000000036 -0.000000056 35 1 0.000000040 0.000000408 -0.000000006 36 1 -0.000000184 -0.000000294 -0.000000296 37 1 -0.000000245 -0.000000675 -0.000000300 38 1 -0.000000345 -0.000001048 -0.000000422 39 1 -0.000000349 -0.000000709 -0.000000492 40 1 -0.000000242 -0.000000346 -0.000000389 41 1 0.000000069 0.000000342 0.000000047 42 1 0.000000305 0.000000992 0.000000363 43 1 0.000000344 0.000000948 0.000000419 44 1 0.000000187 0.000000170 0.000000334 45 1 0.000000150 -0.000000001 0.000000260 46 1 -0.000000147 0.000000347 -0.000000319 47 1 -0.000000150 0.000000487 -0.000000374 48 1 -0.000000023 0.000000621 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000413 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 0.000000031 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= -5.09D-11 DEPred=-2.99D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.94735056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.398165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927243 6.670270 2 9 0 -1.999773 10.814003 2.821657 3 9 0 2.357974 9.390858 -0.063542 4 8 0 1.085909 8.421944 4.459195 5 7 0 1.126932 11.192004 5.092785 6 7 0 2.131424 10.913686 5.954327 7 7 0 2.718915 12.602301 4.576990 8 7 0 -0.490008 7.382040 6.489538 9 7 0 3.765249 4.253781 11.995107 10 6 0 3.058284 11.782559 5.605669 11 6 0 1.499063 12.197941 4.282330 12 6 0 -0.103080 10.428065 5.111499 13 6 0 -0.055681 9.191848 4.174608 14 6 0 -1.349057 8.335760 4.370751 15 6 0 -1.361830 7.112874 3.442860 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192355 7.232014 8.032913 18 6 0 -0.872896 7.015623 7.765424 19 6 0 2.983652 4.723245 11.282523 20 6 0 0.122257 6.433585 8.683382 21 6 0 -0.113987 6.374898 10.060927 22 6 0 0.817822 5.813025 10.915499 23 6 0 2.013636 5.304246 10.400063 24 6 0 2.264838 5.365370 9.027002 25 6 0 1.324001 5.926413 8.180243 26 6 0 0.064275 9.651572 2.725019 27 6 0 1.173747 9.302376 1.959468 28 6 0 1.274964 9.743783 0.651897 29 6 0 0.308089 10.531844 0.054442 30 6 0 -0.803972 10.887756 0.806881 31 6 0 -0.902302 10.445338 2.112538 32 1 0 4.010790 11.832238 6.114250 33 1 0 0.857137 12.599592 3.511694 34 1 0 0.928656 7.988709 5.319972 35 1 0 -2.207872 8.968121 4.136649 36 1 0 -2.742483 7.007086 8.933747 37 1 0 -1.027115 6.786576 10.475315 38 1 0 0.628425 5.773469 11.981764 39 1 0 3.192789 4.971491 8.629102 40 1 0 1.513705 5.969007 7.115016 41 1 0 1.952154 8.688719 2.391532 42 1 0 0.426742 10.856163 -0.972137 43 1 0 -1.595477 11.502526 0.395477 44 1 0 -0.928320 11.083137 4.832863 45 1 0 -0.246535 10.104532 6.141781 46 1 0 -0.475987 6.499785 3.616242 47 1 0 -2.249480 6.504260 3.627344 48 1 0 -1.371551 7.421354 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909023 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475617 3.882936 5.598866 2.841892 0.000000 6 N 5.959756 5.185590 6.211689 3.088252 1.352301 7 N 7.659746 5.342772 5.654925 4.489539 2.188467 8 N 2.551626 5.245103 7.422210 2.772581 4.368207 9 N 9.343159 12.665866 13.182602 9.019003 10.136158 10 C 7.239557 5.854294 6.192788 4.061822 2.083728 11 C 6.630884 4.036175 5.244430 3.802648 1.344332 12 C 4.115627 2.998295 5.823542 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848375 15 C 3.699376 3.806734 5.596518 2.956016 5.055244 16 C 1.735502 4.215466 7.167331 2.941680 4.272225 17 C 1.718857 6.326525 9.535129 4.993437 5.945043 18 C 2.540488 6.335485 8.796190 4.092164 5.346444 19 C 8.188876 11.555004 12.284596 7.989970 9.143583 20 C 3.985441 7.619114 9.500135 4.767175 6.045189 21 C 4.700882 8.698786 10.849492 6.083548 7.030421 22 C 6.073392 9.922646 11.649562 6.968658 7.933029 23 C 6.759394 10.192993 11.238594 6.773082 7.976161 24 C 6.291685 9.294128 9.942395 5.621155 7.121977 25 C 4.977410 7.978123 9.001748 4.486710 6.107183 26 C 5.270908 2.370839 3.620097 2.358620 3.018027 27 C 6.426840 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673408 29 C 7.831942 3.614321 2.348999 4.945556 5.146962 30 C 6.918259 2.344078 3.605030 4.794922 4.710619 31 C 5.604868 1.357647 4.059144 3.681562 3.682007 32 H 8.023430 6.928553 6.845237 4.787927 3.125689 33 H 6.819201 3.438955 5.032971 4.289852 2.133996 34 H 4.132138 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275915 6.218301 3.354301 4.120773 36 H 2.454510 7.238914 10.613587 6.056404 6.873056 37 H 4.424727 8.703143 11.371394 6.582780 7.281438 38 H 6.770794 10.780629 12.695127 7.988289 8.778785 39 H 7.115424 9.737765 9.787226 5.807986 7.447690 40 H 4.918461 7.365558 7.997097 3.640508 5.614153 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863667 4.503623 2.588884 5.988262 6.114437 43 H 7.352681 2.554187 4.505509 5.761390 5.438073 44 H 4.186804 2.294645 6.135007 3.358376 2.074481 45 H 3.531383 3.821049 6.767483 2.727197 2.041911 46 H 4.197084 4.643896 5.470873 2.616254 5.173631 47 H 3.436906 4.391511 6.571432 3.936281 5.960085 48 H 4.593315 3.476459 4.882469 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430674 6.419201 0.000000 9 N 9.138640 11.216998 7.629188 0.000000 10 C 1.317411 1.358429 5.721552 9.899859 0.000000 11 C 2.201082 1.318472 5.658716 11.301867 2.086848 12 C 2.437046 3.602312 3.365557 10.023463 3.474633 13 C 3.303869 4.414916 2.970343 10.007207 4.296102 14 C 4.611634 5.898669 2.477257 10.047362 5.729756 15 C 5.740772 6.933436 3.180372 10.373152 6.783886 16 C 4.716239 6.434489 1.300155 8.886156 5.985935 17 C 6.047337 8.056299 2.302716 7.749961 7.359903 18 C 5.244130 7.367372 1.381575 6.857869 6.545410 19 C 8.212036 10.349579 6.489085 1.157180 9.059038 20 C 5.617454 7.852270 2.467264 5.384278 6.834039 21 C 6.519711 8.768092 3.729685 4.825832 7.691256 22 C 7.235711 9.480776 4.874563 3.504871 8.297547 23 C 7.158510 9.363077 5.087010 2.591484 8.126872 24 C 6.343732 8.507759 4.253805 3.506638 7.315421 25 C 5.520827 7.713410 2.875407 4.828102 6.628017 26 C 4.036640 4.379921 4.430531 11.347594 4.669404 27 C 4.412750 4.486476 5.193968 11.529018 4.795578 28 C 5.497086 5.065814 6.539954 12.845624 5.645945 29 C 6.187002 5.527414 7.208930 13.926432 6.320125 30 C 5.925658 5.437290 6.684400 13.786363 6.224633 31 C 4.917538 4.882542 5.358349 12.561312 5.447601 32 H 2.097935 2.150607 6.340527 9.595716 1.080922 33 H 3.229944 2.145013 6.156719 12.250631 3.146001 34 H 3.225608 5.004226 1.936114 8.158025 4.360073 35 H 5.091037 6.137946 3.317046 10.938854 6.149104 36 H 6.920508 8.950677 3.344906 7.700856 8.217672 37 H 6.888304 9.090964 4.065646 5.629526 8.084787 38 H 8.062930 10.287554 5.831205 3.485584 9.092193 39 H 6.602318 8.652943 4.894025 3.488955 7.453180 40 H 5.116505 7.203797 2.530366 5.641518 6.201712 41 H 4.204298 4.547556 4.946232 10.732411 4.596308 42 H 7.133383 6.252668 8.281699 14.929383 7.144981 43 H 6.718433 6.108071 7.438954 14.691259 6.991567 44 H 3.263192 3.959248 4.078579 10.952964 4.120610 45 H 2.518840 4.181066 2.755390 9.197125 3.744999 46 H 5.634515 6.954936 3.005727 9.655982 6.660075 47 H 6.637033 7.922933 3.472519 10.548036 7.742516 48 H 6.093248 6.951983 4.187396 11.338418 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545370 1.563387 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976362 2.526769 1.506824 2.481730 17 C 7.235597 4.807751 4.826265 3.916738 4.666106 18 C 6.679412 4.390978 4.277587 3.673322 4.351215 19 C 10.347840 8.952900 8.929077 8.921616 9.276522 20 C 7.381914 5.363301 5.288546 4.937795 5.488808 21 C 8.360738 6.397274 6.525899 6.143980 6.774993 22 C 9.232018 7.472153 7.590721 7.341205 7.891820 23 C 9.231168 7.661783 7.625733 7.539920 7.941510 24 C 8.353583 6.824154 6.600944 6.600313 6.883977 25 C 7.386233 5.631929 5.348990 5.240460 5.573524 26 C 3.311771 2.515201 1.525465 2.537184 2.999010 27 C 3.726368 3.582285 2.535855 3.621212 3.663814 28 C 4.387842 4.717552 3.805883 4.764230 4.654443 29 C 4.697801 5.074806 4.347837 5.118539 5.095034 30 C 4.370275 4.385466 3.844169 4.417123 4.637816 31 C 3.680512 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222074 6.632731 7.633727 33 H 1.080404 2.863026 3.589625 4.877041 5.918837 34 H 4.372608 2.656764 1.930885 2.491875 3.088197 35 H 4.918773 2.740788 2.164121 1.091901 2.153851 36 H 8.159127 5.768806 5.885702 4.952569 5.662793 37 H 8.603342 6.548649 6.813803 6.306292 7.047973 38 H 10.065442 8.330720 8.550146 8.270629 8.869498 39 H 8.601436 7.280830 6.943089 7.076738 7.226838 40 H 6.842802 5.148910 4.636343 4.618216 4.802277 41 H 4.011863 3.827209 2.732014 3.865214 3.817207 42 H 5.528080 6.121651 5.430623 6.168658 6.058333 43 H 5.016713 5.061875 4.689567 5.088412 5.348849 44 H 2.727281 1.089852 2.184439 2.817561 4.228833 45 H 3.299550 1.089373 2.176967 2.735080 4.180679 46 H 6.067412 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533383 1.473684 4.227101 0.000000 21 C 4.718030 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297672 6.772067 27 C 4.878536 7.245949 6.567124 10.543414 7.385568 28 C 6.128154 8.532917 7.915707 11.880052 8.763041 29 C 6.575905 8.988720 8.556739 12.921620 9.554521 30 C 5.869212 8.216301 7.963635 12.731315 9.095978 31 C 4.530114 6.858609 6.612029 11.486149 7.766587 32 H 6.769408 7.957533 7.055249 8.848946 7.132081 33 H 5.741949 7.651909 7.229656 11.266973 8.081215 34 H 2.453674 4.203968 3.189470 7.101992 3.792258 35 H 2.120112 4.265581 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782026 4.021517 2.685945 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789725 6.929757 42 H 7.639266 10.054106 9.632433 13.940128 10.624545 43 H 6.509125 8.770631 8.658553 13.618181 9.865807 44 H 3.392226 5.164228 5.014744 9.866604 6.127687 45 H 2.565423 3.951449 3.545405 8.112927 4.480133 46 H 2.769609 4.794690 4.199921 8.596340 5.102762 47 H 2.685560 4.465638 4.390920 9.442428 5.585128 48 H 3.436812 5.699333 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036412 9.076686 9.033579 7.932780 6.724819 27 C 8.709881 9.618355 9.377319 8.163366 7.079389 28 C 10.090015 11.000061 10.736939 9.502249 8.441013 29 C 10.843804 11.852832 11.716166 10.536990 9.395249 30 C 10.318883 11.426604 11.451797 10.367485 9.138362 31 C 8.964753 10.095012 10.179223 9.145855 7.886326 32 H 7.897633 8.335344 8.060490 7.304304 6.809253 33 H 9.087483 10.043672 10.099960 9.205118 8.157489 34 H 5.115481 6.004649 5.847295 4.733853 3.548311 35 H 6.797516 8.066118 8.394967 7.543242 6.170637 36 H 2.929025 4.246044 5.260267 5.270407 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067212 8.694539 7.427778 6.444695 42 H 11.920680 12.919058 12.754174 11.554661 10.434249 43 H 11.041210 12.201037 12.310001 11.272531 10.010943 44 H 7.082606 8.235384 8.546602 7.776884 6.547496 45 H 5.411787 6.506786 6.803240 6.090250 4.906994 46 H 6.456051 7.444778 7.324463 6.170522 4.939515 47 H 6.779975 7.937465 8.092213 7.129687 5.816576 48 H 7.837409 8.941978 8.944489 7.836981 6.554105 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640672 5.631273 6.456291 7.219578 7.227874 33 H 3.152508 3.658043 4.063085 4.065664 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035740 4.987514 5.043779 4.091857 36 H 7.308864 8.321405 9.603042 10.028557 9.212132 37 H 8.334651 9.148371 10.513999 11.153672 10.504670 38 H 10.052128 10.639408 12.022782 12.845457 12.372781 39 H 8.157754 8.204701 9.491503 10.619031 10.590724 40 H 5.910517 6.148708 7.488514 8.492626 8.328163 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912107 4.966481 4.032638 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319628 3.649801 4.730402 5.436792 5.220573 47 H 4.009143 4.725436 5.636443 5.960555 5.409209 48 H 2.672753 3.194918 3.929404 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486576 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990305 4.953304 0.000000 35 H 2.825546 7.126418 4.792956 3.492464 0.000000 36 H 7.857272 8.765748 8.580911 5.244065 5.209953 37 H 9.128973 8.358114 9.264641 5.643379 6.806762 38 H 11.025929 9.087178 10.880733 7.026870 8.932872 39 H 9.444489 7.352785 9.477924 5.017992 8.082223 40 H 7.134382 6.450926 7.574937 2.764718 5.631651 41 H 3.363251 5.289455 4.212926 3.180145 4.519880 42 H 3.383837 8.000938 4.830065 6.932881 6.050255 43 H 2.132238 8.015193 4.114569 6.555060 4.560111 44 H 2.794214 5.157317 2.689419 3.641582 2.568124 45 H 4.096459 4.594621 3.789561 2.556002 3.026355 46 H 4.243850 7.403126 6.244661 2.663196 3.059891 47 H 4.431886 8.588541 6.842332 3.894756 2.516294 48 H 3.073292 7.889841 5.746789 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282030 4.950820 4.296449 0.000000 40 H 4.743472 4.291362 4.950474 2.471197 0.000000 41 H 8.226061 8.822796 10.110564 7.366427 5.468124 42 H 11.089901 12.235987 13.916824 11.595869 9.511458 43 H 9.717338 11.142996 13.115254 11.548788 9.243325 44 H 6.059920 7.092775 9.040067 8.291392 6.109504 45 H 4.859938 5.513406 7.323186 6.660617 4.598717 46 H 5.802604 6.887152 8.469310 6.397215 4.059805 47 H 5.352924 6.961938 8.866382 7.548858 5.158674 48 H 6.692603 8.111356 9.929701 8.104592 5.718521 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965378 4.506815 0.000000 45 H 4.571994 7.185129 6.065810 1.770810 0.000000 46 H 3.491020 6.391101 6.054256 4.763601 4.407402 47 H 4.894162 6.874332 5.987934 4.915776 4.826607 48 H 3.557140 5.135882 4.550703 4.420697 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794959887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000012 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000109 0.000000095 -0.000000177 2 9 0.000000238 0.000000580 0.000000305 3 9 0.000000209 0.000000694 0.000000147 4 8 0.000000004 0.000000066 0.000000065 5 7 0.000000293 -0.000000082 0.000000412 6 7 0.000000020 -0.000000003 0.000000356 7 7 0.000000522 0.000000001 0.000000574 8 7 -0.000000163 -0.000000091 -0.000000168 9 7 -0.000000409 -0.000001338 -0.000000541 10 6 0.000000289 -0.000000385 0.000000702 11 6 0.000000078 -0.000000060 0.000000702 12 6 0.000000266 0.000000071 0.000000274 13 6 0.000000073 0.000000341 0.000000079 14 6 0.000000037 0.000000307 -0.000000051 15 6 -0.000000087 0.000000449 -0.000000242 16 6 -0.000000040 0.000000049 -0.000000085 17 6 -0.000000139 -0.000000197 -0.000000246 18 6 -0.000000114 -0.000000248 -0.000000332 19 6 -0.000000633 -0.000000981 -0.000000733 20 6 -0.000000236 -0.000000468 -0.000000340 21 6 -0.000000235 -0.000000623 -0.000000344 22 6 -0.000000152 -0.000000938 -0.000000436 23 6 -0.000000318 -0.000000935 -0.000000397 24 6 -0.000000385 -0.000000722 -0.000000362 25 6 -0.000000237 -0.000000583 -0.000000384 26 6 0.000000145 0.000000444 0.000000141 27 6 0.000000113 0.000000489 0.000000143 28 6 0.000000152 0.000000668 0.000000277 29 6 0.000000285 0.000000845 0.000000264 30 6 0.000000270 0.000000811 0.000000342 31 6 0.000000250 0.000000588 0.000000328 32 1 0.000000289 -0.000000375 0.000000583 33 1 0.000000385 0.000000286 0.000000592 34 1 -0.000000026 -0.000000009 -0.000000088 35 1 0.000000056 0.000000411 0.000000021 36 1 -0.000000195 -0.000000300 -0.000000264 37 1 -0.000000243 -0.000000622 -0.000000288 38 1 -0.000000341 -0.000000990 -0.000000438 39 1 -0.000000389 -0.000000755 -0.000000505 40 1 -0.000000263 -0.000000384 -0.000000365 41 1 0.000000062 0.000000372 0.000000047 42 1 0.000000309 0.000000993 0.000000362 43 1 0.000000321 0.000000941 0.000000421 44 1 0.000000226 0.000000195 0.000000363 45 1 0.000000111 -0.000000053 0.000000191 46 1 -0.000000133 0.000000356 -0.000000341 47 1 -0.000000129 0.000000490 -0.000000359 48 1 -0.000000028 0.000000602 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001338 RMS 0.000000415 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 0.000000068 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= 1.82D-12 DEPred=-6.40D-12 R=-2.84D-01 Trust test=-2.84D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.10728423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00001 -0.00001 3.11610 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11394 0.00000 0.00000 0.00001 0.00001 -3.11393 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56987 -0.00000 0.00000 -0.00002 -0.00002 -1.56990 D15 2.57075 -0.00000 0.00000 -0.00002 -0.00002 2.57073 D16 0.53019 -0.00000 0.00000 -0.00002 -0.00002 0.53016 D17 1.53869 -0.00000 0.00000 -0.00003 -0.00003 1.53866 D18 -0.60387 -0.00000 0.00000 -0.00003 -0.00003 -0.60390 D19 -2.64444 -0.00000 0.00000 -0.00003 -0.00003 -2.64447 D20 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13531 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12027 -0.00000 0.00000 -0.00000 -0.00000 -3.12028 D28 0.01262 -0.00000 0.00000 0.00000 0.00000 0.01262 D29 3.14148 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0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.151153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927245 6.670270 2 9 0 -1.999790 10.813984 2.821639 3 9 0 2.357989 9.390880 -0.063531 4 8 0 1.085907 8.421962 4.459201 5 7 0 1.126914 11.192006 5.092802 6 7 0 2.131373 10.913701 5.954385 7 7 0 2.718929 12.602272 4.577023 8 7 0 -0.490007 7.382038 6.489531 9 7 0 3.765260 4.253776 11.995088 10 6 0 3.058255 11.782554 5.605735 11 6 0 1.499083 12.197918 4.282334 12 6 0 -0.103103 10.428075 5.111492 13 6 0 -0.055689 9.191854 4.174606 14 6 0 -1.349059 8.335756 4.370746 15 6 0 -1.361822 7.112870 3.442857 16 6 0 -1.474886 7.878241 5.800909 17 6 0 -2.192349 7.232019 8.032913 18 6 0 -0.872891 7.015626 7.765420 19 6 0 2.983662 4.723242 11.282507 20 6 0 0.122264 6.433588 8.683375 21 6 0 -0.113950 6.374957 10.060927 22 6 0 0.817861 5.813083 10.915497 23 6 0 2.013645 5.304245 10.400050 24 6 0 2.264816 5.365313 9.026981 25 6 0 1.323979 5.926358 8.180224 26 6 0 0.064271 9.651575 2.725016 27 6 0 1.173751 9.302389 1.959472 28 6 0 1.274971 9.743795 0.651901 29 6 0 0.308092 10.531845 0.054439 30 6 0 -0.803977 10.887747 0.806870 31 6 0 -0.902310 10.445330 2.112528 32 1 0 4.010745 11.832237 6.114348 33 1 0 0.857187 12.599555 3.511665 34 1 0 0.928651 7.988723 5.319976 35 1 0 -2.207878 8.968112 4.136642 36 1 0 -2.742473 7.007092 8.933750 37 1 0 -1.027054 6.786683 10.475321 38 1 0 0.628488 5.773571 11.981768 39 1 0 3.192745 4.971388 8.629073 40 1 0 1.513659 5.968910 7.114992 41 1 0 1.952161 8.688741 2.391542 42 1 0 0.426748 10.856163 -0.972140 43 1 0 -1.595486 11.502508 0.395460 44 1 0 -0.928334 11.083149 4.832836 45 1 0 -0.246580 10.104547 6.141772 46 1 0 -0.475973 6.499788 3.616240 47 1 0 -2.249465 6.504248 3.627340 48 1 0 -1.371544 7.421349 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909022 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651218 4.233781 4.797093 0.000000 5 N 5.475597 3.882957 5.598872 2.841879 0.000000 6 N 5.959710 5.185610 6.211735 3.088258 1.352301 7 N 7.659727 5.342813 5.654915 4.489503 2.188467 8 N 2.551626 5.245105 7.422206 2.772577 4.368197 9 N 9.343157 12.665871 13.182584 9.018996 10.136146 10 C 7.239518 5.854326 6.192823 4.061807 2.083728 11 C 6.630878 4.036212 5.244399 3.802610 1.344331 12 C 4.115618 2.998295 5.823539 2.421511 1.448061 13 C 4.044334 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875228 2.438096 3.848373 15 C 3.699384 3.806726 5.596523 2.956020 5.055243 16 C 1.735502 4.215467 7.167332 2.941678 4.272215 17 C 1.718857 6.326526 9.535127 4.993429 5.945020 18 C 2.540487 6.335487 8.796185 4.092157 5.346425 19 C 8.188874 11.555008 12.284579 7.989963 9.143570 20 C 3.985441 7.619116 9.500126 4.767167 6.045170 21 C 4.700884 8.698773 10.849466 6.083520 7.030361 22 C 6.073393 9.922636 11.649535 6.968633 7.932976 23 C 6.759392 10.192997 11.238580 6.773075 7.976146 24 C 6.291681 9.294146 9.942398 5.621169 7.122004 25 C 4.977406 7.978143 9.001754 4.486728 6.107214 26 C 5.270908 2.370839 3.620097 2.358620 3.018037 27 C 6.426840 3.619339 2.345802 2.651701 3.659317 28 C 7.588979 4.071501 1.345110 4.034665 4.673418 29 C 7.831946 3.614321 2.348999 4.945557 5.146978 30 C 6.918261 2.344078 3.605030 4.794922 4.710640 31 C 5.604869 1.357647 4.059144 3.681562 3.682025 32 H 8.023381 6.928585 6.845291 4.787919 3.125689 33 H 6.819215 3.438999 5.032895 4.289805 2.133996 34 H 4.132131 4.774888 5.743796 0.976401 3.217443 35 H 2.844803 2.275913 6.218306 3.354302 4.120775 36 H 2.454511 7.238916 10.613586 6.056396 6.873030 37 H 4.424732 8.703116 11.371357 6.582738 7.281344 38 H 6.770797 10.780611 12.695090 7.988255 8.778709 39 H 7.115419 9.737794 9.787241 5.808016 7.447749 40 H 4.918454 7.365592 7.997122 3.640557 5.614228 41 H 6.570813 4.507722 2.585551 2.257606 3.774145 42 H 8.863671 4.503623 2.588884 5.988263 6.114453 43 H 7.352684 2.554187 4.505509 5.761390 5.438096 44 H 4.186816 2.294641 6.134990 3.358376 2.074482 45 H 3.531356 3.821038 6.767487 2.727207 2.041909 46 H 4.197093 4.643888 5.470874 2.616258 5.173625 47 H 3.436918 4.391505 6.571439 3.936283 5.960083 48 H 4.593322 3.476449 4.882478 3.361010 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430650 6.419174 0.000000 9 N 9.138614 11.216946 7.629186 0.000000 10 C 1.317411 1.358429 5.721521 9.899807 0.000000 11 C 2.201082 1.318472 5.658701 11.301837 2.086848 12 C 2.437044 3.602312 3.365565 10.023477 3.474633 13 C 3.303878 4.414906 2.970344 10.007207 4.296103 14 C 4.611629 5.898664 2.477256 10.047358 5.729750 15 C 5.740776 6.933426 3.180367 10.373140 6.783883 16 C 4.716214 6.434473 1.300155 8.886154 5.985910 17 C 6.047283 8.056267 2.302716 7.749959 7.359850 18 C 5.244086 7.367337 1.381575 6.857868 6.545361 19 C 8.212007 10.349527 6.489083 1.157180 9.058984 20 C 5.617412 7.852227 2.467263 5.384277 6.833985 21 C 6.519613 8.768002 3.729679 4.825832 7.691146 22 C 7.235623 9.480686 4.874558 3.504870 8.297440 23 C 7.158477 9.363027 5.087009 2.591483 8.126817 24 C 6.343757 8.507757 4.253808 3.506637 7.315426 25 C 5.520854 7.713415 2.875412 4.828102 6.628027 26 C 4.036669 4.379926 4.430530 11.347589 4.669428 27 C 4.412788 4.486466 5.193965 11.529007 4.795603 28 C 5.497130 5.065816 6.539951 12.845611 5.645982 29 C 6.187046 5.527438 7.208929 13.926423 6.320171 30 C 5.925696 5.437327 6.684400 13.786360 6.224679 31 C 4.917568 4.882572 5.358349 12.561311 5.447636 32 H 2.097936 2.150607 6.340489 9.595646 1.080922 33 H 3.229944 2.145013 6.156712 12.250607 3.146001 34 H 3.225602 5.004189 1.936109 8.158020 4.360049 35 H 5.091032 6.137954 3.317046 10.938853 6.149104 36 H 6.920446 8.950643 3.344905 7.700852 8.217612 37 H 6.888164 9.090841 4.065635 5.629528 8.084636 38 H 8.062812 10.287436 5.831198 3.485584 9.092053 39 H 6.602389 8.652977 4.894030 3.488953 7.453230 40 H 5.116594 7.203850 2.530377 5.641518 6.201781 41 H 4.204333 4.547525 4.946228 10.732396 4.596321 42 H 7.133429 6.252696 8.281697 14.929373 7.145031 43 H 6.718469 6.108120 7.438955 14.691258 6.991616 44 H 3.263188 3.959255 4.078602 10.952991 4.120610 45 H 2.518830 4.181066 2.755403 9.197156 3.744993 46 H 5.634519 6.954913 3.005722 9.655968 6.660066 47 H 6.637029 7.922925 3.472513 10.548021 7.742510 48 H 6.093262 6.951982 4.187392 11.338408 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386051 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894677 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976363 2.526768 1.506824 2.481731 17 C 7.235583 4.807746 4.826261 3.916739 4.666111 18 C 6.679393 4.390981 4.277584 3.673321 4.351214 19 C 10.347811 8.952914 8.929076 8.921613 9.276512 20 C 7.381890 5.363307 5.288544 4.937794 5.488804 21 C 8.360675 6.397249 6.525878 6.143972 6.774995 22 C 9.231957 7.472135 7.590704 7.341198 7.891819 23 C 9.231141 7.661795 7.625732 7.539917 7.941501 24 C 8.353593 6.824196 6.600962 6.600315 6.883960 25 C 7.386249 5.631974 5.349011 5.240464 5.573508 26 C 3.311765 2.515200 1.525465 2.537185 2.999010 27 C 3.726341 3.582283 2.535855 3.621214 3.663817 28 C 4.387822 4.717549 3.805883 4.764232 4.654446 29 C 4.697803 5.074804 4.347838 5.118541 5.095035 30 C 4.370295 4.385464 3.844169 4.417124 4.637813 31 C 3.680531 3.103678 2.557369 3.122408 3.617487 32 H 3.130247 4.461069 5.222078 6.632724 7.633725 33 H 1.080404 2.863028 3.589604 4.877040 5.918822 34 H 4.372575 2.656769 1.930886 2.491874 3.088198 35 H 4.918784 2.740785 2.164121 1.091901 2.153851 36 H 8.159114 5.768800 5.885698 4.952571 5.662799 37 H 8.603251 6.548594 6.813766 6.306279 7.047980 38 H 10.065359 8.330686 8.550119 8.270619 8.869502 39 H 8.601475 7.280894 6.943121 7.076744 7.226815 40 H 6.842858 5.148988 4.636387 4.618225 4.802250 41 H 4.011820 3.827208 2.732014 3.865217 3.817213 42 H 5.528083 6.121648 5.430623 6.168660 6.058335 43 H 5.016746 5.061874 4.689567 5.088412 5.348845 44 H 2.727291 1.089852 2.184439 2.817571 4.228838 45 H 3.299553 1.089373 2.176968 2.735071 4.180675 46 H 6.067389 4.219745 2.781300 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883343 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452171 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869733 6.254626 5.764735 10.297668 6.772064 27 C 4.878536 7.245947 6.567119 10.543403 7.385562 28 C 6.128154 8.532916 7.915703 11.880040 8.763034 29 C 6.575906 8.988721 8.556737 12.921612 9.554516 30 C 5.869213 8.216302 7.963635 12.731312 9.095976 31 C 4.530115 6.858609 6.612028 11.486147 7.766586 32 H 6.769378 7.957466 7.055188 8.848875 7.132012 33 H 5.741951 7.651914 7.229651 11.266951 8.081204 34 H 2.453669 4.203959 3.189462 7.101986 3.792250 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597064 2.932287 37 H 4.821015 2.742552 2.723921 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401659 39 H 6.183452 5.870698 4.631868 2.673201 3.401298 40 H 3.782031 4.021507 2.685943 4.591381 2.147494 41 H 4.901565 7.150110 6.297523 9.789711 6.929748 42 H 7.639268 10.054107 9.632431 13.940118 10.624540 43 H 6.509126 8.770633 8.658554 13.618180 9.865807 44 H 3.392244 5.164245 5.014765 9.866630 6.127710 45 H 2.565416 3.951436 3.545409 8.112956 4.480148 46 H 2.769609 4.794696 4.199920 8.596327 5.102757 47 H 2.685559 4.465645 4.390918 9.442414 5.585121 48 H 3.436812 5.699337 5.407597 10.257416 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036391 9.076667 9.033575 7.932793 6.724835 27 C 8.709857 9.618331 9.377310 8.163374 7.079401 28 C 10.089992 11.000038 10.736929 9.502255 8.441023 29 C 10.843784 11.852812 11.716159 10.536999 9.395261 30 C 10.318865 11.426588 11.451794 10.367497 9.138377 31 C 8.964736 10.094997 10.179222 9.145869 7.886343 32 H 7.897499 8.335212 8.060418 7.304301 6.809256 33 H 9.087440 10.043629 10.099940 9.205129 8.157506 34 H 5.115455 6.004626 5.847289 4.733868 3.548331 35 H 6.797510 8.066112 8.394966 7.543246 6.170643 36 H 2.929037 4.246051 5.260264 5.270396 4.274555 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272961 9.067185 8.694527 7.427785 6.444705 42 H 11.920660 12.919037 12.754166 11.554668 10.434259 43 H 11.041194 12.201023 12.310000 11.272544 10.010958 44 H 7.082601 8.235384 8.546628 7.776935 6.547551 45 H 5.411765 6.506776 6.803267 6.090310 4.907056 46 H 6.456055 7.444778 7.324452 6.170501 4.939494 47 H 6.779984 7.937470 8.092201 7.129659 5.816547 48 H 7.837409 8.941976 8.944480 7.836967 6.554092 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640702 5.631311 6.456343 7.219637 7.227927 33 H 3.152478 3.657980 4.063023 4.065629 3.606337 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760882 4.035744 4.987518 5.043784 4.091860 36 H 7.308863 8.321403 9.603042 10.028559 9.212134 37 H 8.334616 9.148334 10.513962 11.153638 10.504639 38 H 10.052100 10.639374 12.022749 12.845427 12.372756 39 H 8.157781 8.204723 9.491522 10.619051 10.590748 40 H 5.910553 6.148740 7.488542 8.492654 8.328193 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734515 3.980715 4.912091 4.966464 4.032623 45 H 3.460640 4.489146 5.708234 6.127469 5.420819 46 H 3.319624 3.649800 4.730400 5.436788 5.220568 47 H 4.009143 4.725441 5.636448 5.960559 5.409210 48 H 2.672754 3.194925 3.929411 4.240291 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486616 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990283 4.953269 0.000000 35 H 2.825548 7.126416 4.792974 3.492463 0.000000 36 H 7.857273 8.765671 8.580920 5.244055 5.209955 37 H 9.128941 8.357938 9.264576 5.643338 6.806749 38 H 11.025904 9.087008 10.880671 7.026839 8.932864 39 H 9.444515 7.352837 9.477955 5.018022 8.082231 40 H 7.134415 6.450995 7.574983 2.764771 5.631662 41 H 3.363251 5.289482 4.212851 3.180146 4.519884 42 H 3.383837 8.001004 4.830031 6.932881 6.050260 43 H 2.132238 8.015249 4.114590 6.555060 4.560113 44 H 2.794202 5.157316 2.689436 3.641590 2.568132 45 H 4.096453 4.594614 3.789569 2.556018 3.026338 46 H 4.243844 7.403121 6.244630 2.663196 3.059891 47 H 4.431885 8.588533 6.842327 3.894754 2.516295 48 H 3.073287 7.889855 5.746772 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316826 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282016 4.950821 4.296449 0.000000 40 H 4.743454 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822757 10.110527 7.366448 5.468157 42 H 11.089903 12.235954 13.916794 11.595887 9.511483 43 H 9.717342 11.142967 13.115232 11.548812 9.243354 44 H 6.059937 7.092744 9.040052 8.291461 6.109583 45 H 4.859922 5.513348 7.323158 6.660701 4.598813 46 H 5.802611 6.887162 8.469314 6.397186 4.059770 47 H 5.352933 6.961961 8.866395 7.548817 5.158624 48 H 6.692608 8.111360 9.929702 8.104574 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471058 5.965359 4.506801 0.000000 45 H 4.572001 7.185126 6.065801 1.770810 0.000000 46 H 3.491022 6.391098 6.054249 4.763605 4.407405 47 H 4.894167 6.874336 5.987932 4.915785 4.826600 48 H 3.557151 5.135885 4.550698 4.420697 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801614098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2069 702. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000080 -0.000000117 2 9 0.000000214 0.000000616 0.000000314 3 9 0.000000117 0.000000697 0.000000223 4 8 -0.000000007 0.000000160 -0.000000051 5 7 0.000000191 0.000000202 0.000000388 6 7 0.000000386 -0.000000532 0.000000446 7 7 -0.000000050 -0.000000039 0.000000773 8 7 -0.000000047 -0.000000128 -0.000000254 9 7 -0.000000455 -0.000001308 -0.000000568 10 6 0.000000295 -0.000000148 0.000000481 11 6 0.000000645 0.000000221 0.000000353 12 6 0.000000053 0.000000189 0.000000359 13 6 0.000000111 -0.000000033 0.000000157 14 6 -0.000000049 0.000000352 -0.000000119 15 6 -0.000000074 0.000000424 -0.000000273 16 6 -0.000000103 0.000000184 -0.000000182 17 6 -0.000000180 -0.000000155 -0.000000212 18 6 -0.000000238 -0.000000276 -0.000000212 19 6 -0.000000439 -0.000001102 -0.000000566 20 6 -0.000000256 -0.000000476 -0.000000296 21 6 -0.000000299 -0.000000710 -0.000000265 22 6 -0.000000449 -0.000000851 -0.000000392 23 6 -0.000000257 -0.000000957 -0.000000430 24 6 -0.000000259 -0.000000719 -0.000000459 25 6 -0.000000219 -0.000000454 -0.000000435 26 6 0.000000141 0.000000475 0.000000161 27 6 0.000000135 0.000000469 0.000000131 28 6 0.000000299 0.000000673 0.000000073 29 6 0.000000211 0.000000821 0.000000384 30 6 0.000000277 0.000000820 0.000000366 31 6 0.000000199 0.000000668 0.000000164 32 1 0.000000235 -0.000000432 0.000000589 33 1 0.000000408 0.000000201 0.000000759 34 1 -0.000000055 -0.000000036 -0.000000078 35 1 0.000000079 0.000000378 0.000000033 36 1 -0.000000184 -0.000000278 -0.000000333 37 1 -0.000000218 -0.000000715 -0.000000315 38 1 -0.000000368 -0.000001064 -0.000000419 39 1 -0.000000328 -0.000000694 -0.000000506 40 1 -0.000000224 -0.000000329 -0.000000380 41 1 0.000000091 0.000000310 0.000000083 42 1 0.000000327 0.000000982 0.000000361 43 1 0.000000361 0.000000934 0.000000441 44 1 0.000000193 0.000000177 0.000000407 45 1 0.000000092 -0.000000079 0.000000301 46 1 -0.000000109 0.000000341 -0.000000318 47 1 -0.000000109 0.000000519 -0.000000365 48 1 -0.000000032 0.000000623 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000065 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.96D-11 DEPred=-4.15D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.76852071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469150D-03 Quartic linear search produced a step of -0.67178. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.274826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927253 6.670274 2 9 0 -1.999778 10.813994 2.821650 3 9 0 2.357984 9.390866 -0.063535 4 8 0 1.085909 8.421949 4.459199 5 7 0 1.126924 11.192008 5.092787 6 7 0 2.131409 10.913696 5.954338 7 7 0 2.718910 12.602302 4.576995 8 7 0 -0.490008 7.382037 6.489536 9 7 0 3.765250 4.253770 11.995097 10 6 0 3.058272 11.782567 5.605682 11 6 0 1.499060 12.197941 4.282330 12 6 0 -0.103087 10.428068 5.111497 13 6 0 -0.055683 9.191849 4.174609 14 6 0 -1.349057 8.335758 4.370750 15 6 0 -1.361825 7.112870 3.442862 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192351 7.232025 8.032917 18 6 0 -0.872894 7.015626 7.765424 19 6 0 2.983653 4.723236 11.282515 20 6 0 0.122259 6.433585 8.683380 21 6 0 -0.113974 6.374917 10.060928 22 6 0 0.817835 5.813041 10.915498 23 6 0 2.013637 5.304240 10.400057 24 6 0 2.264828 5.365345 9.026994 25 6 0 1.323991 5.926391 8.180236 26 6 0 0.064275 9.651572 2.725019 27 6 0 1.173752 9.302380 1.959471 28 6 0 1.274970 9.743787 0.651901 29 6 0 0.308094 10.531843 0.054442 30 6 0 -0.803971 10.887751 0.806877 31 6 0 -0.902303 10.445333 2.112535 32 1 0 4.010775 11.832249 6.114270 33 1 0 0.857140 12.599586 3.511686 34 1 0 0.928654 7.988712 5.319975 35 1 0 -2.207873 8.968117 4.136646 36 1 0 -2.742477 7.007102 8.933754 37 1 0 -1.027093 6.786612 10.475319 38 1 0 0.628447 5.773500 11.981765 39 1 0 3.192770 4.971449 8.629090 40 1 0 1.513686 5.968971 7.115007 41 1 0 1.952160 8.688728 2.391538 42 1 0 0.426748 10.856161 -0.972137 43 1 0 -1.595477 11.502517 0.395470 44 1 0 -0.928327 11.083138 4.832856 45 1 0 -0.246546 10.104537 6.141779 46 1 0 -0.475981 6.499783 3.616247 47 1 0 -2.249473 6.504255 3.627344 48 1 0 -1.371544 7.421349 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797092 0.000000 5 N 5.475605 3.882940 5.598864 2.841890 0.000000 6 N 5.959739 5.185593 6.211694 3.088254 1.352301 7 N 7.659734 5.342779 5.654919 4.489534 2.188467 8 N 2.551626 5.245104 7.422209 2.772580 4.368209 9 N 9.343159 12.665868 13.182593 9.018999 10.136163 10 C 7.239542 5.854300 6.192790 4.061820 2.083728 11 C 6.630875 4.036181 5.244421 3.802642 1.344331 12 C 4.115618 2.998295 5.823540 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848375 15 C 3.699383 3.806731 5.596522 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941679 4.272222 17 C 1.718857 6.326523 9.535128 4.993433 5.945033 18 C 2.540488 6.335485 8.796189 4.092161 5.346440 19 C 8.188875 11.555006 12.284587 7.989966 9.143587 20 C 3.985441 7.619114 9.500132 4.767171 6.045188 21 C 4.700883 8.698782 10.849483 6.083537 7.030407 22 C 6.073393 9.922643 11.649551 6.968648 7.933018 23 C 6.759393 10.192995 11.238587 6.773078 7.976164 24 C 6.291684 9.294134 9.942394 5.621159 7.121995 25 C 4.977409 7.978129 9.001749 4.486715 6.107201 26 C 5.270907 2.370839 3.620097 2.358620 3.018027 27 C 6.426840 3.619339 2.345802 2.651700 3.659311 28 C 7.588977 4.071502 1.345110 4.034664 4.673407 29 C 7.831943 3.614321 2.348999 4.945557 5.146962 30 C 6.918258 2.344078 3.605030 4.794922 4.710621 31 C 5.604866 1.357647 4.059144 3.681562 3.682009 32 H 8.023413 6.928559 6.845242 4.787927 3.125689 33 H 6.819196 3.438963 5.032953 4.289844 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217457 35 H 2.844803 2.275913 6.218303 3.354302 4.120773 36 H 2.454510 7.238912 10.613587 6.056399 6.873044 37 H 4.424729 8.703135 11.371381 6.582765 7.281411 38 H 6.770795 10.780624 12.695113 7.988276 8.778766 39 H 7.115422 9.737774 9.787228 5.807995 7.447719 40 H 4.918458 7.365568 7.997104 3.640524 5.614185 41 H 6.570814 4.507722 2.585551 2.257605 3.774145 42 H 8.863668 4.503623 2.588884 5.988262 6.114437 43 H 7.352680 2.554187 4.505509 5.761390 5.438076 44 H 4.186796 2.294644 6.135003 3.358376 2.074482 45 H 3.531370 3.821048 6.767483 2.727199 2.041910 46 H 4.197090 4.643894 5.470879 2.616255 5.173630 47 H 3.436916 4.391508 6.571436 3.936281 5.960085 48 H 4.593321 3.476456 4.882473 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419200 0.000000 9 N 9.138644 11.216998 7.629187 0.000000 10 C 1.317411 1.358429 5.721551 9.899860 0.000000 11 C 2.201082 1.318472 5.658717 11.301869 2.086848 12 C 2.437045 3.602312 3.365561 10.023469 3.474633 13 C 3.303871 4.414914 2.970344 10.007207 4.296103 14 C 4.611633 5.898669 2.477257 10.047359 5.729755 15 C 5.740773 6.933435 3.180368 10.373142 6.783886 16 C 4.716234 6.434486 1.300155 8.886155 5.985930 17 C 6.047321 8.056287 2.302716 7.749960 7.359887 18 C 5.244122 7.367366 1.381575 6.857869 6.545401 19 C 8.212039 10.349578 6.489083 1.157180 9.059037 20 C 5.617450 7.852265 2.467263 5.384278 6.834033 21 C 6.519688 8.768071 3.729683 4.825832 7.691231 22 C 7.235693 9.480757 4.874561 3.504870 8.297526 23 C 7.158511 9.363075 5.087009 2.591483 8.126870 24 C 6.343753 8.507774 4.253806 3.506637 7.315440 25 C 5.520847 7.713425 2.875408 4.828102 6.628035 26 C 4.036644 4.379921 4.430531 11.347591 4.669407 27 C 4.412755 4.486472 5.193968 11.529012 4.795580 28 C 5.497092 5.065810 6.539953 12.845617 5.645948 29 C 6.187008 5.527415 7.208930 13.926427 6.320130 30 C 5.925663 5.437294 6.684400 13.786361 6.224640 31 C 4.917543 4.882547 5.358349 12.561311 5.447607 32 H 2.097936 2.150607 6.340525 9.595716 1.080922 33 H 3.229944 2.145013 6.156721 12.250633 3.146001 34 H 3.225611 5.004223 1.936112 8.158022 4.360072 35 H 5.091037 6.137948 3.317046 10.938853 6.149104 36 H 6.920488 8.950662 3.344905 7.700855 8.217652 37 H 6.888266 9.090930 4.065643 5.629527 8.084746 38 H 8.062902 10.287526 5.831202 3.485584 9.092160 39 H 6.602354 8.652973 4.894025 3.488954 7.453215 40 H 5.116545 7.203829 2.530368 5.641518 6.201750 41 H 4.204302 4.547548 4.946231 10.732403 4.596307 42 H 7.133389 6.252670 8.281699 14.929377 7.144987 43 H 6.718438 6.108078 7.438954 14.691258 6.991574 44 H 3.263191 3.959250 4.078585 10.952974 4.120610 45 H 2.518837 4.181065 2.755397 9.197136 3.744997 46 H 5.634517 6.954934 3.005721 9.655969 6.660075 47 H 6.637033 7.922932 3.472515 10.548027 7.742516 48 H 6.093250 6.951983 4.187392 11.338408 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386062 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894685 3.919095 2.561956 1.535120 0.000000 16 C 5.459874 2.976361 2.526768 1.506824 2.481731 17 C 7.235589 4.807745 4.826262 3.916738 4.666110 18 C 6.679408 4.390978 4.277585 3.673322 4.351213 19 C 10.347842 8.952907 8.929076 8.921614 9.276514 20 C 7.381912 5.363303 5.288545 4.937794 5.488804 21 C 8.360723 6.397266 6.525891 6.143977 6.774992 22 C 9.232006 7.472148 7.590715 7.341202 7.891816 23 C 9.231170 7.661789 7.625733 7.539918 7.941503 24 C 8.353598 6.824170 6.600950 6.600312 6.883966 25 C 7.386248 5.631945 5.348997 5.240460 5.573514 26 C 3.311769 2.515200 1.525465 2.537184 2.999011 27 C 3.726361 3.582284 2.535855 3.621214 3.663817 28 C 4.387835 4.717550 3.805882 4.764231 4.654447 29 C 4.697799 5.074805 4.347837 5.118540 5.095036 30 C 4.370277 4.385465 3.844169 4.417123 4.637816 31 C 3.680515 3.103678 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632730 7.633727 33 H 1.080404 2.863027 3.589622 4.877041 5.918834 34 H 4.372605 2.656767 1.930886 2.491874 3.088195 35 H 4.918775 2.740788 2.164122 1.091901 2.153851 36 H 8.159117 5.768798 5.885698 4.952570 5.662798 37 H 8.603315 6.548631 6.813791 6.306288 7.047974 38 H 10.065422 8.330710 8.550137 8.270625 8.869497 39 H 8.601463 7.280853 6.943099 7.076738 7.226824 40 H 6.842831 5.148937 4.636357 4.618217 4.802263 41 H 4.011853 3.827208 2.732014 3.865216 3.817211 42 H 5.528077 6.121649 5.430623 6.168659 6.058336 43 H 5.016717 5.061875 4.689567 5.088412 5.348849 44 H 2.727283 1.089852 2.184438 2.817562 4.228833 45 H 3.299550 1.089373 2.176968 2.735079 4.180679 46 H 6.067409 4.219745 2.781302 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533383 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452833 2.418638 25 C 4.159882 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297670 6.772065 27 C 4.878536 7.245948 6.567122 10.543408 7.385565 28 C 6.128154 8.532916 7.915705 11.880046 8.763038 29 C 6.575905 8.988720 8.556737 12.921616 9.554519 30 C 5.869212 8.216300 7.963635 12.731313 9.095977 31 C 4.530113 6.858607 6.612028 11.486148 7.766586 32 H 6.769402 7.957515 7.055238 8.848944 7.132072 33 H 5.741948 7.651904 7.229655 11.266976 8.081215 34 H 2.453672 4.203963 3.189466 7.101989 3.792254 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204633 6.597067 2.932289 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183449 5.870703 4.631868 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789718 6.929753 42 H 7.639267 10.054105 9.632432 13.940123 10.624542 43 H 6.509125 8.770630 8.658552 13.618180 9.865806 44 H 3.392227 5.164225 5.014746 9.866613 6.127692 45 H 2.565421 3.951441 3.545406 8.112937 4.480138 46 H 2.769608 4.794693 4.199917 8.596328 5.102756 47 H 2.685561 4.465645 4.390920 9.442419 5.585124 48 H 3.436812 5.699336 5.407597 10.257417 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036405 9.076679 9.033577 7.932783 6.724823 27 C 8.709873 9.618346 9.377314 8.163367 7.079392 28 C 10.090007 11.000052 10.736934 9.502249 8.441015 29 C 10.843797 11.852825 11.716163 10.536991 9.395252 30 C 10.318877 11.426598 11.451795 10.367488 9.138366 31 C 8.964748 10.095006 10.179222 9.145859 7.886331 32 H 7.897603 8.335317 8.060486 7.304323 6.809272 33 H 9.087472 10.043663 10.099962 9.205132 8.157502 34 H 5.115471 6.004640 5.847292 4.733857 3.548317 35 H 6.797515 8.066117 8.394966 7.543243 6.170638 36 H 2.929028 4.246047 5.260267 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272978 9.067202 8.694533 7.427779 6.444697 42 H 11.920673 12.919050 12.754170 11.554662 10.434251 43 H 11.041205 12.201032 12.310000 11.272534 10.010947 44 H 7.082602 8.235383 8.546610 7.776901 6.547513 45 H 5.411780 6.506783 6.803250 6.090271 4.907015 46 H 6.456048 7.444773 7.324453 6.170507 4.939502 47 H 6.779977 7.937464 8.092206 7.129673 5.816563 48 H 7.837407 8.941974 8.944481 7.836970 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640676 5.631277 6.456297 7.219586 7.227882 33 H 3.152501 3.658029 4.063070 4.065655 3.606336 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035742 4.987515 5.043780 4.091858 36 H 7.308862 8.321404 9.603042 10.028557 9.212131 37 H 8.334640 9.148358 10.513986 11.153661 10.504660 38 H 10.052118 10.639395 12.022770 12.845446 12.372773 39 H 8.157762 8.204707 9.491507 10.619036 10.590731 40 H 5.910528 6.148717 7.488522 8.492634 8.328171 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912104 4.966478 4.032635 45 H 3.460641 4.489143 5.708232 6.127470 5.420824 46 H 3.319629 3.649805 4.730406 5.436794 5.220574 47 H 4.009143 4.725440 5.636447 5.960558 5.409210 48 H 2.672754 3.194921 3.929408 4.240291 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486582 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990305 4.953300 0.000000 35 H 2.825546 7.126418 4.792959 3.492464 0.000000 36 H 7.857270 8.765725 8.580906 5.244060 5.209954 37 H 9.128963 8.358068 9.264620 5.643364 6.806759 38 H 11.025921 9.087138 10.880717 7.026859 8.932871 39 H 9.444496 7.352825 9.477947 5.018002 8.082224 40 H 7.134392 6.450965 7.574961 2.764735 5.631653 41 H 3.363251 5.289457 4.212910 3.180145 4.519882 42 H 3.383837 8.000947 4.830055 6.932881 6.050256 43 H 2.132238 8.015201 4.114571 6.555060 4.560111 44 H 2.794212 5.157317 2.689423 3.641584 2.568124 45 H 4.096458 4.594619 3.789563 2.556007 3.026354 46 H 4.243850 7.403127 6.244657 2.663193 3.059891 47 H 4.431886 8.588541 6.842331 3.894754 2.516294 48 H 3.073291 7.889843 5.746785 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822783 10.110550 7.366432 5.468134 42 H 11.089901 12.235976 13.916814 11.595873 9.511465 43 H 9.717337 11.142987 13.115247 11.548794 9.243333 44 H 6.059915 7.092762 9.040061 8.291416 6.109529 45 H 4.859928 5.513387 7.323177 6.660646 4.598749 46 H 5.802607 6.887152 8.469306 6.397197 4.059786 47 H 5.352933 6.961946 8.866385 7.548839 5.158652 48 H 6.692607 8.111356 9.929698 8.104579 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571994 7.185128 6.065808 1.770810 0.000000 46 H 3.491025 6.391104 6.054256 4.763601 4.407403 47 H 4.894166 6.874335 5.987933 4.915776 4.826607 48 H 3.557144 5.135885 4.550703 4.420696 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797676808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000017 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000026 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000106 0.000000097 -0.000000139 2 9 0.000000215 0.000000604 0.000000323 3 9 0.000000178 0.000000685 0.000000175 4 8 0.000000053 0.000000106 -0.000000007 5 7 0.000000099 -0.000000065 0.000000544 6 7 0.000000192 -0.000000188 0.000000412 7 7 0.000000435 -0.000000061 0.000000764 8 7 -0.000000095 -0.000000061 -0.000000155 9 7 -0.000000457 -0.000001312 -0.000000574 10 6 0.000000299 -0.000000166 0.000000491 11 6 0.000000355 0.000000030 0.000000498 12 6 0.000000174 0.000000147 0.000000282 13 6 0.000000070 0.000000188 0.000000139 14 6 0.000000021 0.000000351 -0.000000078 15 6 -0.000000107 0.000000425 -0.000000273 16 6 -0.000000067 0.000000077 -0.000000143 17 6 -0.000000113 -0.000000245 -0.000000269 18 6 -0.000000189 -0.000000255 -0.000000224 19 6 -0.000000402 -0.000001116 -0.000000537 20 6 -0.000000258 -0.000000467 -0.000000367 21 6 -0.000000245 -0.000000633 -0.000000320 22 6 -0.000000395 -0.000000861 -0.000000361 23 6 -0.000000349 -0.000000911 -0.000000452 24 6 -0.000000317 -0.000000698 -0.000000541 25 6 -0.000000254 -0.000000548 -0.000000395 26 6 0.000000116 0.000000433 0.000000124 27 6 0.000000109 0.000000481 0.000000141 28 6 0.000000193 0.000000689 0.000000171 29 6 0.000000257 0.000000824 0.000000335 30 6 0.000000281 0.000000821 0.000000341 31 6 0.000000244 0.000000608 0.000000235 32 1 0.000000229 -0.000000411 0.000000577 33 1 0.000000357 0.000000280 0.000000626 34 1 -0.000000058 -0.000000005 -0.000000096 35 1 0.000000079 0.000000400 0.000000036 36 1 -0.000000199 -0.000000291 -0.000000301 37 1 -0.000000224 -0.000000673 -0.000000291 38 1 -0.000000349 -0.000001030 -0.000000419 39 1 -0.000000342 -0.000000734 -0.000000499 40 1 -0.000000235 -0.000000365 -0.000000349 41 1 0.000000072 0.000000338 0.000000066 42 1 0.000000319 0.000000988 0.000000361 43 1 0.000000336 0.000000942 0.000000434 44 1 0.000000259 0.000000211 0.000000405 45 1 0.000000072 -0.000000103 0.000000204 46 1 -0.000000110 0.000000350 -0.000000329 47 1 -0.000000110 0.000000511 -0.000000358 48 1 -0.000000033 0.000000614 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001312 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000022 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= 1.82D-12 DEPred=-3.27D-11 R=-5.55D-02 Trust test=-5.55D-02 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.49016947D-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= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 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A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 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-3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.328297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927248 6.670271 2 9 0 -1.999783 10.813991 2.821646 3 9 0 2.357983 9.390870 -0.063536 4 8 0 1.085909 8.421956 4.459200 5 7 0 1.126921 11.192009 5.092793 6 7 0 2.131395 10.913699 5.954358 7 7 0 2.718919 12.602290 4.577007 8 7 0 -0.490006 7.382039 6.489535 9 7 0 3.765252 4.253769 11.995095 10 6 0 3.058265 11.782563 5.605704 11 6 0 1.499071 12.197931 4.282330 12 6 0 -0.103093 10.428072 5.111495 13 6 0 -0.055684 9.191852 4.174608 14 6 0 -1.349057 8.335758 4.370748 15 6 0 -1.361822 7.112871 3.442860 16 6 0 -1.474884 7.878243 5.800911 17 6 0 -2.192350 7.232020 8.032914 18 6 0 -0.872892 7.015626 7.765422 19 6 0 2.983655 4.723236 11.282514 20 6 0 0.122261 6.433586 8.683379 21 6 0 -0.113965 6.374933 10.060928 22 6 0 0.817844 5.813057 10.915498 23 6 0 2.013639 5.304241 10.400056 24 6 0 2.264823 5.365332 9.026990 25 6 0 1.323987 5.926378 8.180232 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173751 9.302384 1.959470 28 6 0 1.274968 9.743789 0.651899 29 6 0 0.308090 10.531843 0.054439 30 6 0 -0.803976 10.887749 0.806874 31 6 0 -0.902307 10.445332 2.112532 32 1 0 4.010763 11.832246 6.114303 33 1 0 0.857162 12.599573 3.511675 34 1 0 0.928655 7.988719 5.319976 35 1 0 -2.207874 8.968115 4.136645 36 1 0 -2.742475 7.007094 8.933750 37 1 0 -1.027078 6.786640 10.475320 38 1 0 0.628461 5.773527 11.981767 39 1 0 3.192760 4.971423 8.629085 40 1 0 1.513677 5.968946 7.115002 41 1 0 1.952159 8.688733 2.391538 42 1 0 0.426744 10.856160 -0.972140 43 1 0 -1.595483 11.502512 0.395466 44 1 0 -0.928329 11.083144 4.832847 45 1 0 -0.246560 10.104542 6.141776 46 1 0 -0.475976 6.499787 3.616243 47 1 0 -2.249468 6.504252 3.627344 48 1 0 -1.371544 7.421350 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475604 3.882948 5.598870 2.841885 0.000000 6 N 5.959729 5.185601 6.211715 3.088256 1.352301 7 N 7.659734 5.342795 5.654921 4.489520 2.188467 8 N 2.551626 5.245105 7.422208 2.772579 4.368204 9 N 9.343158 12.665872 13.182594 9.019001 10.136160 10 C 7.239534 5.854312 6.192808 4.061815 2.083728 11 C 6.630879 4.036195 5.244413 3.802627 1.344331 12 C 4.115620 2.998295 5.823540 2.421511 1.448061 13 C 4.044335 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699382 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272219 17 C 1.718857 6.326525 9.535128 4.993432 5.945030 18 C 2.540488 6.335486 8.796188 4.092160 5.346435 19 C 8.188875 11.555009 12.284588 7.989968 9.143584 20 C 3.985441 7.619116 9.500131 4.767171 6.045182 21 C 4.700883 8.698779 10.849478 6.083532 7.030390 22 C 6.073393 9.922641 11.649547 6.968644 7.933003 23 C 6.759393 10.192998 11.238588 6.773080 7.976159 24 C 6.291683 9.294141 9.942399 5.621166 7.122001 25 C 4.977408 7.978136 9.001753 4.486723 6.107208 26 C 5.270907 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673414 29 C 7.831944 3.614321 2.348999 4.945557 5.146971 30 C 6.918259 2.344078 3.605030 4.794922 4.710631 31 C 5.604867 1.357647 4.059144 3.681562 3.682017 32 H 8.023401 6.928571 6.845268 4.787923 3.125689 33 H 6.819207 3.438979 5.032929 4.289826 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217450 35 H 2.844803 2.275913 6.218303 3.354302 4.120774 36 H 2.454511 7.238914 10.613587 6.056399 6.873041 37 H 4.424730 8.703127 11.371373 6.582756 7.281385 38 H 6.770796 10.780620 12.695107 7.988270 8.778745 39 H 7.115421 9.737784 9.787237 5.808007 7.447733 40 H 4.918457 7.365580 7.997113 3.640540 5.614204 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863669 4.503623 2.588884 5.988263 6.114446 43 H 7.352681 2.554187 4.505509 5.761391 5.438086 44 H 4.186807 2.294643 6.134999 3.358376 2.074482 45 H 3.531366 3.821043 6.767486 2.727202 2.041910 46 H 4.197091 4.643891 5.470873 2.616256 5.173627 47 H 3.436915 4.391507 6.571435 3.936282 5.960084 48 H 4.593320 3.476453 4.882473 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430664 6.419189 0.000000 9 N 9.138636 11.216981 7.629187 0.000000 10 C 1.317411 1.358429 5.721538 9.899843 0.000000 11 C 2.201082 1.318472 5.658710 11.301860 2.086848 12 C 2.437045 3.602312 3.365563 10.023476 3.474633 13 C 3.303874 4.414911 2.970344 10.007210 4.296103 14 C 4.611631 5.898667 2.477257 10.047360 5.729753 15 C 5.740774 6.933431 3.180368 10.373143 6.783885 16 C 4.716226 6.434481 1.300155 8.886155 5.985922 17 C 6.047307 8.056281 2.302716 7.749959 7.359874 18 C 5.244108 7.367355 1.381575 6.857869 6.545385 19 C 8.212029 10.349561 6.489084 1.157180 9.059019 20 C 5.617436 7.852250 2.467263 5.384278 6.834014 21 C 6.519659 8.768045 3.729681 4.825832 7.691198 22 C 7.235667 9.480730 4.874560 3.504870 8.297493 23 C 7.158500 9.363058 5.087010 2.591483 8.126851 24 C 6.343757 8.507769 4.253808 3.506637 7.315436 25 C 5.520851 7.713422 2.875410 4.828102 6.628033 26 C 4.036656 4.379924 4.430531 11.347594 4.669417 27 C 4.412771 4.486471 5.193967 11.529014 4.795593 28 C 5.497111 5.065816 6.539953 12.845619 5.645966 29 C 6.187026 5.527428 7.208930 13.926429 6.320151 30 C 5.925679 5.437310 6.684400 13.786364 6.224659 31 C 4.917555 4.882559 5.358349 12.561314 5.447621 32 H 2.097936 2.150607 6.340509 9.595692 1.080922 33 H 3.229944 2.145013 6.156717 12.250626 3.146001 34 H 3.225606 5.004207 1.936112 8.158024 4.360061 35 H 5.091035 6.137951 3.317046 10.938854 6.149104 36 H 6.920474 8.950658 3.344905 7.700853 8.217639 37 H 6.888226 9.090895 4.065640 5.629527 8.084703 38 H 8.062868 10.287492 5.831201 3.485584 9.092119 39 H 6.602371 8.652976 4.894028 3.488954 7.453224 40 H 5.116566 7.203838 2.530373 5.641518 6.201764 41 H 4.204318 4.547540 4.946230 10.732405 4.596315 42 H 7.133408 6.252684 8.281698 14.929380 7.145009 43 H 6.718452 6.108098 7.438955 14.691261 6.991594 44 H 3.263190 3.959252 4.078592 10.952984 4.120610 45 H 2.518835 4.181066 2.755399 9.197147 3.744996 46 H 5.634517 6.954924 3.005723 9.655971 6.660070 47 H 6.637031 7.922929 3.472514 10.548023 7.742513 48 H 6.093256 6.951983 4.187393 11.338410 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386057 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894681 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976362 2.526769 1.506824 2.481731 17 C 7.235589 4.807748 4.826263 3.916739 4.666109 18 C 6.679403 4.390981 4.277586 3.673322 4.351214 19 C 10.347832 8.952913 8.929079 8.921614 9.276514 20 C 7.381904 5.363307 5.288546 4.937794 5.488804 21 C 8.360705 6.397261 6.525887 6.143975 6.774993 22 C 9.231988 7.472145 7.590713 7.341201 7.891818 23 C 9.231160 7.661794 7.625735 7.539918 7.941503 24 C 8.353598 6.824183 6.600957 6.600314 6.883965 25 C 7.386250 5.631959 5.349004 5.240462 5.573513 26 C 3.311767 2.515201 1.525466 2.537184 2.999010 27 C 3.726353 3.582285 2.535855 3.621213 3.663815 28 C 4.387831 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074805 4.347838 5.118540 5.095034 30 C 4.370286 4.385465 3.844169 4.417123 4.637814 31 C 3.680523 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222077 6.632727 7.633726 33 H 1.080404 2.863028 3.589614 4.877041 5.918828 34 H 4.372591 2.656767 1.930886 2.491874 3.088197 35 H 4.918779 2.740786 2.164121 1.091901 2.153851 36 H 8.159119 5.768802 5.885699 4.952570 5.662797 37 H 8.603291 6.548617 6.813782 6.306285 7.047977 38 H 10.065399 8.330702 8.550131 8.270623 8.869499 39 H 8.601470 7.280873 6.943110 7.076742 7.226822 40 H 6.842843 5.148960 4.636371 4.618221 4.802259 41 H 4.011839 3.827209 2.732014 3.865216 3.817210 42 H 5.528082 6.121650 5.430623 6.168659 6.058333 43 H 5.016731 5.061875 4.689567 5.088411 5.348846 44 H 2.727287 1.089852 2.184439 2.817566 4.228836 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067399 4.219745 2.781300 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753802 2.486928 3.718359 1.398057 26 C 3.869733 6.254627 5.764736 10.297672 6.772066 27 C 4.878536 7.245948 6.567122 10.543410 7.385565 28 C 6.128154 8.532916 7.915705 11.880047 8.763038 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216301 7.963635 12.731316 9.095978 31 C 4.530114 6.858609 6.612028 11.486150 7.766587 32 H 6.769392 7.957496 7.055218 8.848919 7.132048 33 H 5.741950 7.651911 7.229655 11.266969 8.081212 34 H 2.453671 4.203963 3.189466 7.101991 3.792254 35 H 2.120113 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742547 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789719 6.929753 42 H 7.639267 10.054106 9.632432 13.940125 10.624543 43 H 6.509125 8.770631 8.658553 13.618183 9.865807 44 H 3.392235 5.164236 5.014755 9.866623 6.127701 45 H 2.565419 3.951441 3.545408 8.112948 4.480144 46 H 2.769609 4.794694 4.199919 8.596330 5.102757 47 H 2.685559 4.465643 4.390918 9.442416 5.585122 48 H 3.436812 5.699335 5.407597 10.257418 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076677 9.033579 7.932790 6.724830 27 C 8.709868 9.618342 9.377316 8.163373 7.079398 28 C 10.090002 11.000049 10.736935 9.502255 8.441021 29 C 10.843793 11.852822 11.716164 10.536997 9.395258 30 C 10.318873 11.426596 11.451797 10.367494 9.138372 31 C 8.964744 10.095004 10.179225 9.145865 7.886338 32 H 7.897562 8.335276 8.060461 7.304316 6.809266 33 H 9.087461 10.043652 10.099955 9.205132 8.157505 34 H 5.115466 6.004637 5.847293 4.733864 3.548325 35 H 6.797513 8.066115 8.394967 7.543245 6.170641 36 H 2.929032 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694534 7.427784 6.444702 42 H 11.920669 12.919047 12.754171 11.554667 10.434257 43 H 11.041201 12.201030 12.310002 11.272540 10.010953 44 H 7.082603 8.235386 8.546620 7.776917 6.547531 45 H 5.411776 6.506783 6.803259 6.090289 4.907034 46 H 6.456052 7.444776 7.324454 6.170507 4.939500 47 H 6.779979 7.937465 8.092203 7.129667 5.816556 48 H 7.837408 8.941976 8.944482 7.836971 6.554096 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640688 5.631294 6.456321 7.219611 7.227903 33 H 3.152491 3.658009 4.063051 4.065645 3.606338 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308863 8.321404 9.603042 10.028558 9.212133 37 H 8.334631 9.148350 10.513978 11.153652 10.504652 38 H 10.052113 10.639389 12.022764 12.845441 12.372768 39 H 8.157773 8.204717 9.491517 10.619046 10.590741 40 H 5.910540 6.148729 7.488533 8.492644 8.328182 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734520 3.980721 4.912099 4.966473 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319626 3.649800 4.730400 5.436789 5.220570 47 H 4.009143 4.725438 5.636446 5.960556 5.409209 48 H 2.672753 3.194921 3.929407 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486598 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990295 4.953285 0.000000 35 H 2.825546 7.126417 4.792965 3.492463 0.000000 36 H 7.857272 8.765706 8.580915 5.244059 5.209954 37 H 9.128955 8.358016 9.264604 5.643355 6.806754 38 H 11.025916 9.087088 10.880701 7.026853 8.932868 39 H 9.444507 7.352832 9.477952 5.018013 8.082228 40 H 7.134404 6.450978 7.574971 2.764752 5.631658 41 H 3.363251 5.289470 4.212885 3.180146 4.519882 42 H 3.383837 8.000975 4.830046 6.932881 6.050257 43 H 2.132238 8.015224 4.114580 6.555060 4.560111 44 H 2.794208 5.157316 2.689429 3.641586 2.568128 45 H 4.096456 4.594617 3.789566 2.556011 3.026346 46 H 4.243846 7.403124 6.244644 2.663196 3.059891 47 H 4.431885 8.588537 6.842329 3.894754 2.516295 48 H 3.073289 7.889849 5.746779 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822773 10.110544 7.366442 5.468146 42 H 11.089902 12.235968 13.916808 11.595882 9.511474 43 H 9.717339 11.142979 13.115242 11.548804 9.243343 44 H 6.059927 7.092756 9.040060 8.291437 6.109553 45 H 4.859928 5.513373 7.323172 6.660671 4.598777 46 H 5.802608 6.887157 8.469311 6.397195 4.059781 47 H 5.352930 6.961951 8.866388 7.548830 5.158641 48 H 6.692606 8.111358 9.929701 8.104579 5.718507 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571998 7.185128 6.065805 1.770809 0.000000 46 H 3.491021 6.391099 6.054252 4.763603 4.407404 47 H 4.894164 6.874333 5.987932 4.915781 4.826603 48 H 3.557146 5.135883 4.550700 4.420697 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796646206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000008 0.000000096 -0.000000134 2 9 0.000000245 0.000000609 0.000000307 3 9 0.000000155 0.000000695 0.000000188 4 8 0.000000025 0.000000148 -0.000000049 5 7 0.000000265 0.000000061 0.000000320 6 7 0.000000333 -0.000000407 0.000000494 7 7 0.000000140 -0.000000133 0.000000724 8 7 -0.000000099 -0.000000135 -0.000000261 9 7 -0.000000550 -0.000001234 -0.000000675 10 6 0.000000250 -0.000000193 0.000000455 11 6 0.000000436 0.000000324 0.000000601 12 6 0.000000064 0.000000018 0.000000248 13 6 0.000000071 0.000000207 0.000000083 14 6 -0.000000012 0.000000279 -0.000000033 15 6 -0.000000046 0.000000458 -0.000000241 16 6 -0.000000085 0.000000130 -0.000000168 17 6 -0.000000194 -0.000000183 -0.000000249 18 6 -0.000000190 -0.000000253 -0.000000203 19 6 -0.000000207 -0.000001256 -0.000000333 20 6 -0.000000217 -0.000000506 -0.000000301 21 6 -0.000000270 -0.000000710 -0.000000353 22 6 -0.000000445 -0.000000871 -0.000000422 23 6 -0.000000416 -0.000000861 -0.000000542 24 6 -0.000000283 -0.000000685 -0.000000504 25 6 -0.000000298 -0.000000451 -0.000000381 26 6 0.000000134 0.000000449 0.000000213 27 6 0.000000166 0.000000463 0.000000123 28 6 0.000000203 0.000000664 0.000000185 29 6 0.000000264 0.000000843 0.000000328 30 6 0.000000296 0.000000810 0.000000343 31 6 0.000000183 0.000000656 0.000000263 32 1 0.000000255 -0.000000427 0.000000577 33 1 0.000000360 0.000000240 0.000000709 34 1 -0.000000042 -0.000000074 -0.000000043 35 1 0.000000047 0.000000406 0.000000016 36 1 -0.000000181 -0.000000273 -0.000000308 37 1 -0.000000246 -0.000000699 -0.000000300 38 1 -0.000000355 -0.000001077 -0.000000406 39 1 -0.000000313 -0.000000692 -0.000000488 40 1 -0.000000214 -0.000000308 -0.000000392 41 1 0.000000080 0.000000330 0.000000059 42 1 0.000000309 0.000000989 0.000000369 43 1 0.000000350 0.000000941 0.000000424 44 1 0.000000208 0.000000215 0.000000369 45 1 0.000000144 -0.000000056 0.000000281 46 1 -0.000000141 0.000000352 -0.000000326 47 1 -0.000000140 0.000000487 -0.000000364 48 1 -0.000000034 0.000000616 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000065 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 3.41D-11 DEPred=-4.33D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.10649812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11014 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 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-0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.996125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927255 6.670273 2 9 0 -1.999765 10.814008 2.821665 3 9 0 2.357970 9.390853 -0.063547 4 8 0 1.085913 8.421936 4.459192 5 7 0 1.126938 11.192005 5.092775 6 7 0 2.131451 10.913680 5.954290 7 7 0 2.718898 12.602325 4.576972 8 7 0 -0.490008 7.382037 6.489540 9 7 0 3.765238 4.253774 11.995115 10 6 0 3.058296 11.782566 5.605628 11 6 0 1.499043 12.197961 4.282332 12 6 0 -0.103069 10.428059 5.111503 13 6 0 -0.055676 9.191844 4.174609 14 6 0 -1.349054 8.335759 4.370752 15 6 0 -1.361829 7.112871 3.442864 16 6 0 -1.474883 7.878245 5.800915 17 6 0 -2.192355 7.232023 8.032916 18 6 0 -0.872897 7.015624 7.765427 19 6 0 2.983643 4.723238 11.282531 20 6 0 0.122254 6.433583 8.683386 21 6 0 -0.114003 6.374872 10.060928 22 6 0 0.817804 5.812998 10.915500 23 6 0 2.013629 5.304241 10.400069 24 6 0 2.264844 5.365389 9.027012 25 6 0 1.324009 5.926432 8.180251 26 6 0 0.064278 9.651571 2.725021 27 6 0 1.173748 9.302372 1.959466 28 6 0 1.274963 9.743780 0.651896 29 6 0 0.308089 10.531845 0.054444 30 6 0 -0.803970 10.887759 0.806885 31 6 0 -0.902297 10.445340 2.112543 32 1 0 4.010814 11.832243 6.114189 33 1 0 0.857097 12.599622 3.511718 34 1 0 0.928660 7.988701 5.319968 35 1 0 -2.207867 8.968121 4.136650 36 1 0 -2.742484 7.007101 8.933751 37 1 0 -1.027141 6.786532 10.475313 38 1 0 0.628396 5.773423 11.981763 39 1 0 3.192804 4.971527 8.629115 40 1 0 1.513723 5.969045 7.115027 41 1 0 1.952154 8.688713 2.391528 42 1 0 0.426740 10.856164 -0.972135 43 1 0 -1.595473 11.502532 0.395484 44 1 0 -0.928315 11.083127 4.832878 45 1 0 -0.246510 10.104522 6.141786 46 1 0 -0.475988 6.499779 3.616249 47 1 0 -2.249481 6.504261 3.627347 48 1 0 -1.371546 7.421350 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651225 4.233782 4.797092 0.000000 5 N 5.475617 3.882924 5.598861 2.841900 0.000000 6 N 5.959772 5.185578 6.211656 3.088245 1.352301 7 N 7.659744 5.342749 5.654931 4.489562 2.188467 8 N 2.551626 5.245102 7.422214 2.772585 4.368217 9 N 9.343160 12.665865 13.182614 9.019008 10.136172 10 C 7.239569 5.854276 6.192761 4.061828 2.083728 11 C 6.630874 4.036154 5.244452 3.802673 1.344332 12 C 4.115622 2.998295 5.823542 2.421511 1.448062 13 C 4.044336 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994130 5.875223 2.438095 3.848376 15 C 3.699378 3.806739 5.596518 2.956013 5.055245 16 C 1.735502 4.215464 7.167332 2.941682 4.272229 17 C 1.718857 6.326519 9.535130 4.993439 5.945048 18 C 2.540488 6.335482 8.796194 4.092168 5.346454 19 C 8.188877 11.555002 12.284607 7.989975 9.143597 20 C 3.985441 7.619111 9.500142 4.767180 6.045201 21 C 4.700881 8.698790 10.849505 6.083561 7.030451 22 C 6.073391 9.922649 11.649576 6.968670 7.933058 23 C 6.759395 10.192992 11.238604 6.773087 7.976175 24 C 6.291687 9.294120 9.942398 5.621151 7.121974 25 C 4.977412 7.978115 9.001749 4.486704 6.107176 26 C 5.270906 2.370839 3.620097 2.358620 3.018020 27 C 6.426838 3.619339 2.345802 2.651700 3.659307 28 C 7.588974 4.071502 1.345110 4.034664 4.673401 29 C 7.831939 3.614321 2.348999 4.945556 5.146952 30 C 6.918254 2.344078 3.605030 4.794922 4.710607 31 C 5.604863 1.357647 4.059144 3.681562 3.681996 32 H 8.023449 6.928534 6.845195 4.787929 3.125689 33 H 6.819180 3.438931 5.033024 4.289886 2.133997 34 H 4.132141 4.774888 5.743796 0.976401 3.217467 35 H 2.844802 2.275915 6.218297 3.354301 4.120772 36 H 2.454509 7.238907 10.613589 6.056406 6.873059 37 H 4.424725 8.703154 11.371412 6.582800 7.281481 38 H 6.770792 10.780637 12.695145 7.988306 8.778823 39 H 7.115427 9.737753 9.787224 5.807975 7.447674 40 H 4.918465 7.365544 7.997090 3.640489 5.614127 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863663 4.503623 2.588884 5.988262 6.114426 43 H 7.352675 2.554187 4.505509 5.761390 5.438060 44 H 4.186783 2.294648 6.135017 3.358377 2.074480 45 H 3.531386 3.821057 6.767480 2.727191 2.041912 46 H 4.197085 4.643902 5.470879 2.616252 5.173634 47 H 3.436910 4.391515 6.571431 3.936279 5.960087 48 H 4.593317 3.476468 4.882466 3.360998 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430692 6.419221 0.000000 9 N 9.138664 11.217040 7.629188 0.000000 10 C 1.317411 1.358429 5.721575 9.899901 0.000000 11 C 2.201082 1.318472 5.658729 11.301893 2.086848 12 C 2.437046 3.602312 3.365554 10.023458 3.474634 13 C 3.303862 4.414922 2.970345 10.007209 4.296101 14 C 4.611635 5.898673 2.477257 10.047363 5.729759 15 C 5.740768 6.933443 3.180370 10.373151 6.783886 16 C 4.716251 6.434498 1.300155 8.886156 5.985948 17 C 6.047361 8.056308 2.302716 7.749962 7.359926 18 C 5.244154 7.367391 1.381575 6.857870 6.545437 19 C 8.212061 10.349619 6.489085 1.157180 9.059079 20 C 5.617482 7.852297 2.467264 5.384279 6.834074 21 C 6.519763 8.768139 3.729688 4.825832 7.691316 22 C 7.235760 9.480826 4.874565 3.504871 8.297608 23 C 7.158536 9.363114 5.087011 2.591484 8.126912 24 C 6.343733 8.507777 4.253804 3.506638 7.315436 25 C 5.520824 7.713422 2.875404 4.828103 6.628027 26 C 4.036620 4.379918 4.430533 11.347598 4.669388 27 C 4.412723 4.486481 5.193971 11.529025 4.795558 28 C 5.497056 5.065812 6.539957 12.845632 5.645918 29 C 6.186973 5.527400 7.208932 13.926439 6.320094 30 C 5.925634 5.437268 6.684401 13.786367 6.224605 31 C 4.917519 4.882525 5.358349 12.561314 5.447579 32 H 2.097935 2.150607 6.340554 9.595770 1.080922 33 H 3.229944 2.145012 6.156728 12.250653 3.146001 34 H 3.225612 5.004251 1.936119 8.158029 4.360088 35 H 5.091041 6.137942 3.317046 10.938855 6.149104 36 H 6.920533 8.950684 3.344906 7.700858 8.217695 37 H 6.888374 9.091022 4.065652 5.629526 8.084861 38 H 8.062992 10.287615 5.831208 3.485584 9.092267 39 H 6.602298 8.652949 4.894021 3.488955 7.453175 40 H 5.116475 7.203789 2.530360 5.641519 6.201696 41 H 4.204272 4.547574 4.946237 10.732421 4.596295 42 H 7.133353 6.252652 8.281701 14.929391 7.144948 43 H 6.718410 6.108043 7.438954 14.691262 6.991537 44 H 3.263196 3.959244 4.078567 10.952952 4.120610 45 H 2.518847 4.181065 2.755385 9.197111 3.745003 46 H 5.634509 6.954952 3.005724 9.655980 6.660078 47 H 6.637032 7.922939 3.472518 10.548037 7.742519 48 H 6.093236 6.951986 4.187394 11.338417 6.996020 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386074 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894696 3.919095 2.561955 1.535120 0.000000 16 C 5.459879 2.976359 2.526769 1.506824 2.481730 17 C 7.235596 4.807745 4.826264 3.916738 4.666107 18 C 6.679421 4.390975 4.277587 3.673322 4.351214 19 C 10.347865 8.952896 8.929078 8.921617 9.276521 20 C 7.381929 5.363297 5.288547 4.937796 5.488807 21 C 8.360769 6.397284 6.525908 6.143983 6.774989 22 C 9.232051 7.472160 7.590730 7.341207 7.891817 23 C 9.231191 7.661779 7.625735 7.539920 7.941509 24 C 8.353591 6.824137 6.600938 6.600311 6.883979 25 C 7.386236 5.631910 5.348982 5.240458 5.573527 26 C 3.311778 2.515201 1.525465 2.537184 2.999013 27 C 3.726387 3.582286 2.535855 3.621212 3.663815 28 C 4.387856 4.717553 3.805882 4.764229 4.654445 29 C 4.697804 5.074807 4.347837 5.118538 5.095036 30 C 4.370266 4.385467 3.844169 4.417122 4.637819 31 C 3.680503 3.103679 2.557369 3.122408 3.617495 32 H 3.130246 4.461070 5.222070 6.632734 7.633724 33 H 1.080404 2.863026 3.589642 4.877045 5.918851 34 H 4.372631 2.656763 1.930885 2.491875 3.088194 35 H 4.918768 2.740791 2.164122 1.091901 2.153851 36 H 8.159122 5.768799 5.885701 4.952569 5.662794 37 H 8.603382 6.548670 6.813819 6.306298 7.047968 38 H 10.065484 8.330735 8.550158 8.270632 8.869494 39 H 8.601436 7.280804 6.943077 7.076735 7.226841 40 H 6.842791 5.148877 4.636325 4.618211 4.802283 41 H 4.011892 3.827209 2.732014 3.865214 3.817207 42 H 5.528081 6.121652 5.430623 6.168657 6.058336 43 H 5.016696 5.061877 4.689567 5.088411 5.348853 44 H 2.727274 1.089852 2.184438 2.817555 4.228830 45 H 3.299548 1.089373 2.176967 2.735084 4.180681 46 H 6.067429 4.219744 2.781302 2.168488 1.091173 47 H 6.848260 4.712324 3.512176 2.172051 1.091955 48 H 5.883356 4.245271 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027719 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933474 3.763016 2.452834 2.418638 25 C 4.159881 3.753810 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764738 10.297676 6.772069 27 C 4.878536 7.245950 6.567127 10.543421 7.385573 28 C 6.128154 8.532917 7.915710 11.880060 8.763046 29 C 6.575904 8.988719 8.556740 12.921627 9.554524 30 C 5.869211 8.216297 7.963635 12.731318 9.095979 31 C 4.530112 6.858606 6.612028 11.486150 7.766587 32 H 6.769425 7.957565 7.055284 8.848999 7.132125 33 H 5.741946 7.651895 7.229657 11.266994 8.081224 34 H 2.453677 4.203972 3.189475 7.101996 3.792263 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597069 2.932290 37 H 4.821027 2.742533 2.723923 4.582048 2.157935 38 H 6.859806 5.067301 4.644829 2.671892 3.401659 39 H 6.183447 5.870709 4.631869 2.673202 3.401299 40 H 3.782024 4.021523 2.685946 4.591381 2.147494 41 H 4.901567 7.150116 6.297534 9.789734 6.929764 42 H 7.639265 10.054104 9.632434 13.940135 10.624548 43 H 6.509123 8.770626 8.658551 13.618183 9.865807 44 H 3.392212 5.164208 5.014728 9.866591 6.127672 45 H 2.565424 3.951447 3.545400 8.112913 4.480124 46 H 2.769608 4.794690 4.199918 8.596338 5.102760 47 H 2.685560 4.465640 4.390920 9.442429 5.585127 48 H 3.436812 5.699333 5.407597 10.257425 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036421 9.076695 9.033583 7.932776 6.724813 27 C 8.709893 9.618367 9.377326 8.163365 7.079387 28 C 10.090027 11.000074 10.736947 9.502250 8.441012 29 C 10.843814 11.852843 11.716172 10.536989 9.395247 30 C 10.318890 11.426611 11.451800 10.367481 9.138357 31 C 8.964761 10.095018 10.179225 9.145850 7.886320 32 H 7.897706 8.335419 8.060542 7.304324 6.809268 33 H 9.087502 10.043695 10.099977 9.205126 8.157491 34 H 5.115494 6.004661 5.847299 4.733849 3.548305 35 H 6.797520 8.066121 8.394967 7.543240 6.170635 36 H 2.929019 4.246040 5.260269 5.270412 4.274572 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273002 9.067227 8.694548 7.427780 6.444694 42 H 11.920690 12.919068 12.754180 11.554660 10.434247 43 H 11.041216 12.201043 12.310002 11.272526 10.010937 44 H 7.082604 8.235381 8.546589 7.776860 6.547471 45 H 5.411794 6.506788 6.803228 6.090222 4.906965 46 H 6.456046 7.444773 7.324461 6.170524 4.939518 47 H 6.779968 7.937459 8.092214 7.129694 5.816584 48 H 7.837406 8.941975 8.944487 7.836981 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640651 5.631244 6.456253 7.219538 7.227840 33 H 3.152532 3.658088 4.063130 4.065692 3.606346 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760878 4.035738 4.987510 5.043775 4.091854 36 H 7.308862 8.321406 9.603042 10.028555 9.212127 37 H 8.334667 9.148389 10.514015 11.153686 10.504683 38 H 10.052141 10.639424 12.022798 12.845471 12.372793 39 H 8.157745 8.204695 9.491498 10.619025 10.590716 40 H 5.910503 6.148697 7.488505 8.492617 8.328152 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734531 3.980735 4.912117 4.966492 4.032647 45 H 3.460641 4.489140 5.708231 6.127472 5.420829 46 H 3.319633 3.649807 4.730408 5.436799 5.220581 47 H 4.009144 4.725437 5.636444 5.960556 5.409211 48 H 2.672754 3.194916 3.929403 4.240291 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486550 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990319 4.953331 0.000000 35 H 2.825543 7.126419 4.792947 3.492465 0.000000 36 H 7.857268 8.765783 8.580892 5.244069 5.209952 37 H 9.128986 8.358205 9.264665 5.643398 6.806768 38 H 11.025939 9.087270 10.880761 7.026886 8.932877 39 H 9.444479 7.352783 9.477927 5.017981 8.082219 40 H 7.134369 6.450910 7.574929 2.764696 5.631645 41 H 3.363251 5.289431 4.212978 3.180145 4.519878 42 H 3.383837 8.000895 4.830092 6.932881 6.050251 43 H 2.132238 8.015158 4.114562 6.555060 4.560108 44 H 2.794221 5.157318 2.689408 3.641578 2.568119 45 H 4.096463 4.594626 3.789555 2.555995 3.026367 46 H 4.243856 7.403126 6.244687 2.663191 3.059891 47 H 4.431889 8.588543 6.842340 3.894754 2.516293 48 H 3.073298 7.889829 5.746806 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316779 0.000000 38 H 4.709051 2.456946 0.000000 39 H 6.282038 4.950820 4.296449 0.000000 40 H 4.743481 4.291363 4.950474 2.471197 0.000000 41 H 8.226064 8.822815 10.110582 7.366422 5.468114 42 H 11.089898 12.236001 13.916839 11.595864 9.511449 43 H 9.717332 11.143007 13.115264 11.548779 9.243314 44 H 6.059898 7.092783 9.040070 8.291363 6.109468 45 H 4.859935 5.513429 7.323197 6.660580 4.598673 46 H 5.802604 6.887144 8.469303 6.397220 4.059813 47 H 5.352927 6.961927 8.866373 7.548868 5.158689 48 H 6.692604 8.111353 9.929697 8.104594 5.718524 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471075 5.965389 4.506824 0.000000 45 H 4.571988 7.185131 6.065815 1.770810 0.000000 46 H 3.491024 6.391108 6.054263 4.763598 4.407399 47 H 4.894161 6.874333 5.987936 4.915771 4.826611 48 H 3.557135 5.135884 4.550710 4.420699 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791777164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000035 -0.000011 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3603 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2340 2287. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 0.000000053 -0.000000174 2 9 0.000000252 0.000000576 0.000000326 3 9 0.000000207 0.000000691 0.000000147 4 8 0.000000019 -0.000000031 0.000000069 5 7 0.000000100 -0.000000063 0.000000546 6 7 0.000000110 -0.000000068 0.000000365 7 7 0.000000585 -0.000000058 0.000000649 8 7 -0.000000108 -0.000000030 -0.000000143 9 7 -0.000000487 -0.000001292 -0.000000614 10 6 0.000000219 -0.000000235 0.000000587 11 6 0.000000271 -0.000000098 0.000000636 12 6 0.000000230 0.000000048 0.000000285 13 6 0.000000053 0.000000376 0.000000087 14 6 0.000000052 0.000000282 -0.000000052 15 6 -0.000000094 0.000000483 -0.000000248 16 6 -0.000000026 0.000000044 -0.000000105 17 6 -0.000000153 -0.000000216 -0.000000262 18 6 -0.000000155 -0.000000260 -0.000000287 19 6 -0.000000371 -0.000001140 -0.000000505 20 6 -0.000000216 -0.000000482 -0.000000322 21 6 -0.000000258 -0.000000639 -0.000000399 22 6 -0.000000257 -0.000000877 -0.000000390 23 6 -0.000000434 -0.000000862 -0.000000488 24 6 -0.000000360 -0.000000723 -0.000000499 25 6 -0.000000278 -0.000000542 -0.000000372 26 6 0.000000125 0.000000439 0.000000156 27 6 0.000000131 0.000000472 0.000000123 28 6 0.000000135 0.000000675 0.000000262 29 6 0.000000280 0.000000854 0.000000280 30 6 0.000000292 0.000000805 0.000000337 31 6 0.000000229 0.000000587 0.000000315 32 1 0.000000252 -0.000000372 0.000000592 33 1 0.000000343 0.000000296 0.000000558 34 1 -0.000000044 0.000000043 -0.000000107 35 1 0.000000068 0.000000449 0.000000008 36 1 -0.000000181 -0.000000311 -0.000000275 37 1 -0.000000226 -0.000000632 -0.000000290 38 1 -0.000000321 -0.000001012 -0.000000414 39 1 -0.000000361 -0.000000765 -0.000000488 40 1 -0.000000262 -0.000000390 -0.000000362 41 1 0.000000059 0.000000370 0.000000047 42 1 0.000000306 0.000000994 0.000000365 43 1 0.000000323 0.000000945 0.000000423 44 1 0.000000242 0.000000219 0.000000350 45 1 0.000000100 -0.000000056 0.000000189 46 1 -0.000000129 0.000000357 -0.000000338 47 1 -0.000000132 0.000000489 -0.000000359 48 1 -0.000000028 0.000000610 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000060 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.55D-12 DEPred=-5.00D-11 R=-9.10D-02 Trust test=-9.10D-02 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.75990865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50610 0.49390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.499318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927249 6.670271 2 9 0 -1.999774 10.814000 2.821656 3 9 0 2.357976 9.390861 -0.063542 4 8 0 1.085911 8.421946 4.459195 5 7 0 1.126930 11.192006 5.092784 6 7 0 2.131424 10.913688 5.954324 7 7 0 2.718909 12.602307 4.576989 8 7 0 -0.490007 7.382039 6.489537 9 7 0 3.765245 4.253773 11.995106 10 6 0 3.058282 11.782563 5.605665 11 6 0 1.499058 12.197946 4.282332 12 6 0 -0.103080 10.428065 5.111499 13 6 0 -0.055680 9.191848 4.174608 14 6 0 -1.349055 8.335758 4.370750 15 6 0 -1.361826 7.112872 3.442861 16 6 0 -1.474883 7.878244 5.800913 17 6 0 -2.192353 7.232020 8.032915 18 6 0 -0.872895 7.015625 7.765424 19 6 0 2.983649 4.723239 11.282523 20 6 0 0.122257 6.433585 8.683382 21 6 0 -0.113985 6.374902 10.060928 22 6 0 0.817824 5.813027 10.915499 23 6 0 2.013634 5.304242 10.400063 24 6 0 2.264834 5.365362 9.027002 25 6 0 1.323999 5.926406 8.180242 26 6 0 0.064276 9.651572 2.725019 27 6 0 1.173749 9.302378 1.959468 28 6 0 1.274965 9.743785 0.651897 29 6 0 0.308089 10.531844 0.054442 30 6 0 -0.803973 10.887754 0.806880 31 6 0 -0.902302 10.445336 2.112538 32 1 0 4.010790 11.832242 6.114245 33 1 0 0.857129 12.599598 3.511698 34 1 0 0.928657 7.988710 5.319972 35 1 0 -2.207871 8.968119 4.136648 36 1 0 -2.742480 7.007095 8.933750 37 1 0 -1.027111 6.786585 10.475316 38 1 0 0.628427 5.773475 11.981765 39 1 0 3.192783 4.971478 8.629101 40 1 0 1.513701 5.968997 7.115015 41 1 0 1.952156 8.688723 2.391532 42 1 0 0.426741 10.856162 -0.972137 43 1 0 -1.595478 11.502523 0.395476 44 1 0 -0.928322 11.083136 4.832863 45 1 0 -0.246534 10.104531 6.141781 46 1 0 -0.475983 6.499783 3.616245 47 1 0 -2.249475 6.504257 3.627345 48 1 0 -1.371546 7.421351 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475611 3.882936 5.598866 2.841893 0.000000 6 N 5.959752 5.185589 6.211685 3.088250 1.352301 7 N 7.659740 5.342771 5.654926 4.489541 2.188467 8 N 2.551626 5.245103 7.422211 2.772582 4.368210 9 N 9.343159 12.665868 13.182605 9.019005 10.136164 10 C 7.239553 5.854293 6.192784 4.061821 2.083728 11 C 6.630878 4.036174 5.244433 3.802651 1.344332 12 C 4.115622 2.998295 5.823542 2.421511 1.448062 13 C 4.044336 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699379 3.806734 5.596519 2.956015 5.055245 16 C 1.735502 4.215465 7.167332 2.941681 4.272224 17 C 1.718857 6.326522 9.535129 4.993436 5.945040 18 C 2.540488 6.335484 8.796191 4.092164 5.346444 19 C 8.188876 11.555005 12.284598 7.989972 9.143589 20 C 3.985441 7.619113 9.500137 4.767176 6.045191 21 C 4.700882 8.698784 10.849492 6.083547 7.030420 22 C 6.073392 9.922645 11.649563 6.968658 7.933030 23 C 6.759394 10.192994 11.238597 6.773083 7.976166 24 C 6.291685 9.294130 9.942399 5.621158 7.121985 25 C 4.977410 7.978125 9.001751 4.486713 6.107190 26 C 5.270907 2.370839 3.620097 2.358620 3.018027 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673407 29 C 7.831941 3.614321 2.348999 4.945557 5.146962 30 C 6.918257 2.344078 3.605030 4.794922 4.710619 31 C 5.604866 1.357647 4.059144 3.681562 3.682006 32 H 8.023427 6.928552 6.845231 4.787925 3.125689 33 H 6.819194 3.438955 5.032978 4.289857 2.133997 34 H 4.132138 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275914 6.218300 3.354301 4.120773 36 H 2.454510 7.238911 10.613588 6.056403 6.873051 37 H 4.424727 8.703140 11.371393 6.582778 7.281434 38 H 6.770794 10.780628 12.695127 7.988288 8.778784 39 H 7.115424 9.737768 9.787231 5.807990 7.447701 40 H 4.918461 7.365561 7.997102 3.640514 5.614164 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863666 4.503623 2.588884 5.988263 6.114436 43 H 7.352678 2.554187 4.505509 5.761391 5.438073 44 H 4.186796 2.294645 6.135008 3.358376 2.074481 45 H 3.531378 3.821050 6.767483 2.727196 2.041911 46 H 4.197087 4.643896 5.470876 2.616254 5.173631 47 H 3.436911 4.391511 6.571433 3.936280 5.960086 48 H 4.593318 3.476460 4.882470 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430677 6.419204 0.000000 9 N 9.138648 11.217009 7.629188 0.000000 10 C 1.317411 1.358429 5.721556 9.899870 0.000000 11 C 2.201082 1.318472 5.658719 11.301875 2.086848 12 C 2.437046 3.602312 3.365558 10.023466 3.474633 13 C 3.303868 4.414916 2.970344 10.007209 4.296101 14 C 4.611633 5.898670 2.477257 10.047362 5.729756 15 C 5.740771 6.933437 3.180370 10.373148 6.783885 16 C 4.716239 6.434490 1.300155 8.886156 5.985935 17 C 6.047335 8.056295 2.302716 7.749961 7.359901 18 C 5.244131 7.367373 1.381575 6.857869 6.545411 19 C 8.212043 10.349588 6.489085 1.157180 9.059047 20 C 5.617458 7.852273 2.467263 5.384278 6.834043 21 C 6.519711 8.768092 3.729685 4.825832 7.691257 22 C 7.235713 9.480778 4.874563 3.504871 8.297551 23 C 7.158516 9.363084 5.087010 2.591484 8.126880 24 C 6.343743 8.507771 4.253806 3.506638 7.315434 25 C 5.520836 7.713420 2.875407 4.828103 6.628028 26 C 4.036638 4.379921 4.430532 11.347596 4.669402 27 C 4.412747 4.486476 5.193969 11.529020 4.795575 28 C 5.497083 5.065814 6.539955 12.845626 5.645941 29 C 6.187000 5.527414 7.208931 13.926434 6.320122 30 C 5.925656 5.437289 6.684401 13.786365 6.224632 31 C 4.917537 4.882542 5.358349 12.561314 5.447600 32 H 2.097935 2.150607 6.340531 9.595729 1.080922 33 H 3.229944 2.145013 6.156722 12.250639 3.146001 34 H 3.225608 5.004228 1.936115 8.158027 4.360074 35 H 5.091037 6.137946 3.317046 10.938854 6.149103 36 H 6.920505 8.950672 3.344906 7.700855 8.217669 37 H 6.888301 9.090959 4.065646 5.629527 8.084783 38 H 8.062930 10.287554 5.831204 3.485584 9.092194 39 H 6.602331 8.652960 4.894025 3.488955 7.453196 40 H 5.116518 7.203811 2.530367 5.641519 6.201727 41 H 4.204294 4.547557 4.946234 10.732413 4.596304 42 H 7.133380 6.252668 8.281700 14.929386 7.144978 43 H 6.718431 6.108070 7.438954 14.691261 6.991565 44 H 3.263193 3.959248 4.078579 10.952967 4.120610 45 H 2.518841 4.181066 2.755391 9.197128 3.745000 46 H 5.634513 6.954938 3.005724 9.655977 6.660074 47 H 6.637032 7.922934 3.472517 10.548032 7.742516 48 H 6.093246 6.951984 4.187394 11.338415 6.996026 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386066 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894689 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976361 2.526769 1.506824 2.481731 17 C 7.235593 4.807747 4.826264 3.916738 4.666108 18 C 6.679412 4.390977 4.277587 3.673322 4.351214 19 C 10.347847 8.952903 8.929078 8.921616 9.276519 20 C 7.381916 5.363301 5.288546 4.937795 5.488807 21 C 8.360737 6.397272 6.525898 6.143979 6.774992 22 C 9.232019 7.472152 7.590721 7.341204 7.891818 23 C 9.231175 7.661785 7.625735 7.539920 7.941507 24 C 8.353593 6.824159 6.600947 6.600313 6.883973 25 C 7.386241 5.631933 5.348993 5.240460 5.573521 26 C 3.311773 2.515201 1.525466 2.537184 2.999011 27 C 3.726371 3.582285 2.535855 3.621212 3.663815 28 C 4.387845 4.717552 3.805883 4.764230 4.654444 29 C 4.697804 5.074806 4.347837 5.118539 5.095035 30 C 4.370277 4.385466 3.844169 4.417122 4.637816 31 C 3.680513 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222073 6.632730 7.633725 33 H 1.080404 2.863027 3.589628 4.877043 5.918840 34 H 4.372611 2.656765 1.930885 2.491875 3.088196 35 H 4.918773 2.740788 2.164121 1.091901 2.153851 36 H 8.159122 5.768801 5.885700 4.952570 5.662796 37 H 8.603337 6.548644 6.813801 6.306291 7.047972 38 H 10.065441 8.330719 8.550145 8.270628 8.869497 39 H 8.601450 7.280837 6.943093 7.076739 7.226833 40 H 6.842815 5.148917 4.636347 4.618216 4.802273 41 H 4.011866 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121651 5.430623 6.168658 6.058334 43 H 5.016714 5.061876 4.689567 5.088411 5.348849 44 H 2.727280 1.089852 2.184439 2.817560 4.228833 45 H 3.299550 1.089373 2.176967 2.735080 4.180679 46 H 6.067414 4.219744 2.781301 2.168488 1.091173 47 H 6.848255 4.712324 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718030 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297674 6.772068 27 C 4.878536 7.245949 6.567125 10.543416 7.385569 28 C 6.128154 8.532917 7.915708 11.880054 8.763042 29 C 6.575904 8.988720 8.556739 12.921623 9.554521 30 C 5.869211 8.216299 7.963635 12.731317 9.095978 31 C 4.530113 6.858607 6.612028 11.486150 7.766587 32 H 6.769408 7.957532 7.055251 8.848957 7.132086 33 H 5.741949 7.651904 7.229656 11.266980 8.081217 34 H 2.453674 4.203968 3.189471 7.101993 3.792259 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671892 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782027 4.021517 2.685945 4.591381 2.147494 41 H 4.901567 7.150114 6.297530 9.789727 6.929759 42 H 7.639266 10.054105 9.632433 13.940130 10.624545 43 H 6.509124 8.770629 8.658552 13.618183 9.865807 44 H 3.392224 5.164223 5.014742 9.866606 6.127686 45 H 2.565421 3.951445 3.545404 8.112929 4.480133 46 H 2.769609 4.794692 4.199919 8.596336 5.102760 47 H 2.685560 4.465641 4.390920 9.442424 5.585125 48 H 3.436812 5.699334 5.407597 10.257423 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036411 9.076686 9.033581 7.932783 6.724821 27 C 8.709881 9.618355 9.377321 8.163369 7.079392 28 C 10.090015 11.000062 10.736941 9.502252 8.441016 29 C 10.843804 11.852832 11.716168 10.536993 9.395252 30 C 10.318882 11.426603 11.451798 10.367487 9.138365 31 C 8.964752 10.095011 10.179224 9.145857 7.886328 32 H 7.897634 8.335348 8.060500 7.304317 6.809265 33 H 9.087481 10.043673 10.099965 9.205128 8.157497 34 H 5.115481 6.004649 5.847296 4.733856 3.548315 35 H 6.797516 8.066118 8.394967 7.543242 6.170638 36 H 2.929025 4.246044 5.260267 5.270406 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067213 8.694542 7.427782 6.444698 42 H 11.920680 12.919058 12.754175 11.554664 10.434252 43 H 11.041208 12.201036 12.310002 11.272533 10.010944 44 H 7.082603 8.235383 8.546604 7.776887 6.547500 45 H 5.411785 6.506785 6.803242 6.090254 4.906998 46 H 6.456050 7.444776 7.324459 6.170517 4.939511 47 H 6.779974 7.937463 8.092209 7.129682 5.816571 48 H 7.837407 8.941976 8.944486 7.836978 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640669 5.631269 6.456286 7.219574 7.227871 33 H 3.152513 3.658050 4.063092 4.065670 3.606343 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308863 8.321405 9.603042 10.028556 9.212130 37 H 8.334649 9.148370 10.513997 11.153669 10.504667 38 H 10.052127 10.639407 12.022782 12.845456 12.372780 39 H 8.157759 8.204706 9.491508 10.619035 10.590728 40 H 5.910521 6.148712 7.488519 8.492630 8.328166 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912108 4.966482 4.032639 45 H 3.460641 4.489142 5.708233 6.127471 5.420825 46 H 3.319629 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636444 5.960556 5.409209 48 H 2.672754 3.194919 3.929405 4.240290 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486574 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990306 4.953308 0.000000 35 H 2.825545 7.126418 4.792956 3.492464 0.000000 36 H 7.857270 8.765746 8.580905 5.244064 5.209953 37 H 9.128970 8.358112 9.264635 5.643377 6.806761 38 H 11.025927 9.087180 10.880731 7.026870 8.932872 39 H 9.444493 7.352804 9.477938 5.017996 8.082223 40 H 7.134386 6.450940 7.574949 2.764723 5.631652 41 H 3.363251 5.289449 4.212933 3.180146 4.519880 42 H 3.383837 8.000934 4.830070 6.932881 6.050254 43 H 2.132238 8.015191 4.114572 6.555060 4.560109 44 H 2.794215 5.157317 2.689418 3.641582 2.568123 45 H 4.096460 4.594622 3.789560 2.556002 3.026356 46 H 4.243851 7.403124 6.244666 2.663194 3.059891 47 H 4.431887 8.588540 6.842335 3.894755 2.516294 48 H 3.073293 7.889838 5.746793 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.709059 2.456947 0.000000 39 H 6.282030 4.950821 4.296449 0.000000 40 H 4.743471 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822795 10.110564 7.366432 5.468130 42 H 11.089900 12.235985 13.916824 11.595873 9.511462 43 H 9.717335 11.142993 13.115253 11.548791 9.243328 44 H 6.059913 7.092770 9.040065 8.291398 6.109509 45 H 4.859933 5.513401 7.323184 6.660623 4.598723 46 H 5.802606 6.887151 8.469308 6.397209 4.059799 47 H 5.352928 6.961939 8.866381 7.548851 5.158667 48 H 6.692605 8.111355 9.929700 8.104588 5.718517 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965379 4.506816 0.000000 45 H 4.571993 7.185129 6.065810 1.770810 0.000000 46 H 3.491022 6.391103 6.054257 4.763600 4.407401 47 H 4.894163 6.874333 5.987934 4.915775 4.826607 48 H 3.557141 5.135883 4.550704 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794229375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000067 0.000000073 -0.000000156 2 9 0.000000248 0.000000594 0.000000304 3 9 0.000000169 0.000000697 0.000000177 4 8 0.000000010 0.000000102 0.000000001 5 7 0.000000348 0.000000178 0.000000330 6 7 0.000000203 -0.000000291 0.000000444 7 7 0.000000130 -0.000000017 0.000000552 8 7 -0.000000111 -0.000000072 -0.000000208 9 7 -0.000000482 -0.000001287 -0.000000606 10 6 0.000000237 -0.000000334 0.000000671 11 6 0.000000364 0.000000069 0.000000581 12 6 0.000000160 0.000000047 0.000000297 13 6 0.000000063 0.000000202 0.000000078 14 6 0.000000011 0.000000309 -0.000000051 15 6 -0.000000069 0.000000464 -0.000000243 16 6 -0.000000040 0.000000080 -0.000000117 17 6 -0.000000201 -0.000000195 -0.000000241 18 6 -0.000000143 -0.000000255 -0.000000288 19 6 -0.000000416 -0.000001121 -0.000000538 20 6 -0.000000227 -0.000000494 -0.000000283 21 6 -0.000000271 -0.000000659 -0.000000354 22 6 -0.000000329 -0.000000881 -0.000000425 23 6 -0.000000336 -0.000000912 -0.000000475 24 6 -0.000000306 -0.000000724 -0.000000424 25 6 -0.000000288 -0.000000502 -0.000000405 26 6 0.000000138 0.000000457 0.000000184 27 6 0.000000147 0.000000469 0.000000133 28 6 0.000000206 0.000000657 0.000000210 29 6 0.000000262 0.000000850 0.000000302 30 6 0.000000272 0.000000813 0.000000359 31 6 0.000000195 0.000000640 0.000000271 32 1 0.000000298 -0.000000395 0.000000601 33 1 0.000000412 0.000000233 0.000000701 34 1 -0.000000039 -0.000000032 -0.000000065 35 1 0.000000057 0.000000418 0.000000016 36 1 -0.000000183 -0.000000292 -0.000000294 37 1 -0.000000229 -0.000000677 -0.000000302 38 1 -0.000000347 -0.000001047 -0.000000413 39 1 -0.000000346 -0.000000717 -0.000000494 40 1 -0.000000236 -0.000000343 -0.000000380 41 1 0.000000069 0.000000345 0.000000054 42 1 0.000000310 0.000000990 0.000000363 43 1 0.000000345 0.000000940 0.000000426 44 1 0.000000201 0.000000219 0.000000354 45 1 0.000000110 -0.000000060 0.000000252 46 1 -0.000000131 0.000000353 -0.000000330 47 1 -0.000000132 0.000000491 -0.000000362 48 1 -0.000000033 0.000000615 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000020 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= -3.46D-11 DEPred=-3.50D-11 R= 9.88D-01 Trust test= 9.88D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.90799119D-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= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 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2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.954420D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927248 6.670271 2 9 0 -1.999773 10.814001 2.821656 3 9 0 2.357975 9.390858 -0.063542 4 8 0 1.085911 8.421945 4.459195 5 7 0 1.126931 11.192007 5.092784 6 7 0 2.131425 10.913688 5.954323 7 7 0 2.718909 12.602308 4.576990 8 7 0 -0.490007 7.382040 6.489538 9 7 0 3.765245 4.253773 11.995106 10 6 0 3.058283 11.782564 5.605665 11 6 0 1.499058 12.197947 4.282332 12 6 0 -0.103080 10.428066 5.111499 13 6 0 -0.055680 9.191848 4.174608 14 6 0 -1.349055 8.335759 4.370751 15 6 0 -1.361828 7.112873 3.442861 16 6 0 -1.474883 7.878245 5.800914 17 6 0 -2.192353 7.232019 8.032915 18 6 0 -0.872895 7.015625 7.765425 19 6 0 2.983649 4.723239 11.282523 20 6 0 0.122257 6.433585 8.683383 21 6 0 -0.113986 6.374899 10.060928 22 6 0 0.817822 5.813025 10.915499 23 6 0 2.013634 5.304242 10.400063 24 6 0 2.264836 5.365365 9.027002 25 6 0 1.324000 5.926409 8.180243 26 6 0 0.064276 9.651572 2.725019 27 6 0 1.173749 9.302377 1.959468 28 6 0 1.274965 9.743783 0.651897 29 6 0 0.308089 10.531842 0.054441 30 6 0 -0.803972 10.887754 0.806880 31 6 0 -0.902301 10.445336 2.112538 32 1 0 4.010791 11.832243 6.114245 33 1 0 0.857129 12.599599 3.511698 34 1 0 0.928657 7.988710 5.319972 35 1 0 -2.207871 8.968120 4.136649 36 1 0 -2.742481 7.007093 8.933749 37 1 0 -1.027113 6.786580 10.475315 38 1 0 0.628425 5.773469 11.981765 39 1 0 3.192786 4.971483 8.629102 40 1 0 1.513703 5.969003 7.115016 41 1 0 1.952156 8.688721 2.391532 42 1 0 0.426741 10.856160 -0.972138 43 1 0 -1.595478 11.502523 0.395475 44 1 0 -0.928321 11.083136 4.832863 45 1 0 -0.246534 10.104532 6.141781 46 1 0 -0.475984 6.499784 3.616245 47 1 0 -2.249477 6.504259 3.627346 48 1 0 -1.371548 7.421352 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475613 3.882935 5.598866 2.841893 0.000000 6 N 5.959754 5.185589 6.211686 3.088250 1.352301 7 N 7.659742 5.342771 5.654929 4.489543 2.188467 8 N 2.551626 5.245103 7.422211 2.772582 4.368210 9 N 9.343159 12.665868 13.182604 9.019005 10.136165 10 C 7.239555 5.854293 6.192786 4.061822 2.083728 11 C 6.630879 4.036174 5.244435 3.802652 1.344331 12 C 4.115624 2.998295 5.823542 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848375 15 C 3.699378 3.806734 5.596518 2.956016 5.055245 16 C 1.735502 4.215465 7.167332 2.941681 4.272225 17 C 1.718857 6.326523 9.535129 4.993436 5.945041 18 C 2.540488 6.335484 8.796191 4.092164 5.346445 19 C 8.188876 11.555005 12.284598 7.989971 9.143590 20 C 3.985441 7.619114 9.500136 4.767175 6.045192 21 C 4.700882 8.698785 10.849493 6.083548 7.030423 22 C 6.073392 9.922646 11.649563 6.968658 7.933033 23 C 6.759394 10.192994 11.238596 6.773083 7.976166 24 C 6.291685 9.294129 9.942398 5.621157 7.121984 25 C 4.977410 7.978124 9.001750 4.486711 6.107189 26 C 5.270907 2.370839 3.620097 2.358620 3.018027 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673408 29 C 7.831941 3.614321 2.348999 4.945557 5.146962 30 C 6.918257 2.344078 3.605030 4.794922 4.710619 31 C 5.604866 1.357647 4.059144 3.681562 3.682006 32 H 8.023429 6.928552 6.845233 4.787927 3.125689 33 H 6.819196 3.438954 5.032981 4.289858 2.133996 34 H 4.132138 4.774888 5.743796 0.976401 3.217458 35 H 2.844803 2.275914 6.218300 3.354301 4.120773 36 H 2.454510 7.238912 10.613588 6.056403 6.873053 37 H 4.424727 8.703143 11.371394 6.582780 7.281438 38 H 6.770794 10.780630 12.695128 7.988289 8.778788 39 H 7.115424 9.737767 9.787229 5.807988 7.447698 40 H 4.918461 7.365559 7.997099 3.640511 5.614159 41 H 6.570814 4.507722 2.585551 2.257605 3.774148 42 H 8.863666 4.503623 2.588884 5.988262 6.114437 43 H 7.352679 2.554187 4.505509 5.761391 5.438073 44 H 4.186798 2.294645 6.135008 3.358376 2.074481 45 H 3.531379 3.821050 6.767483 2.727196 2.041911 46 H 4.197086 4.643896 5.470874 2.616254 5.173631 47 H 3.436909 4.391511 6.571432 3.936280 5.960086 48 H 4.593317 3.476459 4.882469 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430677 6.419204 0.000000 9 N 9.138649 11.217010 7.629188 0.000000 10 C 1.317411 1.358429 5.721556 9.899871 0.000000 11 C 2.201082 1.318472 5.658719 11.301876 2.086848 12 C 2.437046 3.602312 3.365557 10.023466 3.474633 13 C 3.303868 4.414917 2.970344 10.007209 4.296102 14 C 4.611633 5.898670 2.477257 10.047362 5.729756 15 C 5.740771 6.933438 3.180371 10.373149 6.783886 16 C 4.716239 6.434490 1.300155 8.886156 5.985935 17 C 6.047337 8.056297 2.302716 7.749961 7.359903 18 C 5.244132 7.367374 1.381575 6.857869 6.545412 19 C 8.212044 10.349589 6.489085 1.157180 9.059048 20 C 5.617459 7.852274 2.467264 5.384278 6.834044 21 C 6.519714 8.768095 3.729685 4.825832 7.691260 22 C 7.235716 9.480781 4.874563 3.504871 8.297554 23 C 7.158517 9.363085 5.087010 2.591484 8.126881 24 C 6.343740 8.507769 4.253806 3.506638 7.315432 25 C 5.520833 7.713419 2.875407 4.828103 6.628026 26 C 4.036638 4.379922 4.430531 11.347596 4.669403 27 C 4.412747 4.486478 5.193969 11.529020 4.795576 28 C 5.497083 5.065816 6.539954 12.845626 5.645943 29 C 6.187000 5.527416 7.208931 13.926434 6.320123 30 C 5.925656 5.437290 6.684400 13.786365 6.224632 31 C 4.917536 4.882542 5.358349 12.561314 5.447600 32 H 2.097936 2.150607 6.340531 9.595730 1.080922 33 H 3.229944 2.145012 6.156722 12.250639 3.146001 34 H 3.225608 5.004229 1.936115 8.158027 4.360074 35 H 5.091037 6.137946 3.317046 10.938855 6.149103 36 H 6.920507 8.950674 3.344906 7.700855 8.217671 37 H 6.888306 9.090964 4.065646 5.629527 8.084788 38 H 8.062934 10.287558 5.831205 3.485584 9.092198 39 H 6.602327 8.652956 4.894025 3.488955 7.453192 40 H 5.116513 7.203807 2.530366 5.641519 6.201722 41 H 4.204295 4.547560 4.946233 10.732413 4.596306 42 H 7.133380 6.252670 8.281699 14.929385 7.144979 43 H 6.718431 6.108070 7.438954 14.691261 6.991565 44 H 3.263193 3.959247 4.078579 10.952967 4.120610 45 H 2.518841 4.181065 2.755391 9.197128 3.744999 46 H 5.634513 6.954939 3.005725 9.655978 6.660075 47 H 6.637032 7.922934 3.472517 10.548032 7.742516 48 H 6.093246 6.951985 4.187395 11.338416 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386066 1.551852 0.000000 14 C 4.799590 2.545370 1.563388 0.000000 15 C 5.894689 3.919095 2.561955 1.535120 0.000000 16 C 5.459876 2.976361 2.526769 1.506824 2.481730 17 C 7.235595 4.807749 4.826265 3.916738 4.666107 18 C 6.679413 4.390978 4.277587 3.673322 4.351214 19 C 10.347848 8.952904 8.929078 8.921616 9.276520 20 C 7.381917 5.363302 5.288546 4.937795 5.488807 21 C 8.360739 6.397274 6.525899 6.143979 6.774992 22 C 9.232022 7.472154 7.590722 7.341204 7.891818 23 C 9.231175 7.661786 7.625735 7.539920 7.941508 24 C 8.353591 6.824158 6.600946 6.600313 6.883974 25 C 7.386240 5.631932 5.348992 5.240460 5.573522 26 C 3.311774 2.515201 1.525466 2.537184 2.999011 27 C 3.726372 3.582285 2.535855 3.621212 3.663814 28 C 4.387846 4.717552 3.805883 4.764230 4.654444 29 C 4.697805 5.074807 4.347837 5.118539 5.095034 30 C 4.370277 4.385466 3.844169 4.417122 4.637816 31 C 3.680513 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222074 6.632731 7.633726 33 H 1.080404 2.863026 3.589629 4.877043 5.918841 34 H 4.372611 2.656765 1.930885 2.491875 3.088197 35 H 4.918773 2.740788 2.164121 1.091901 2.153851 36 H 8.159124 5.768803 5.885701 4.952570 5.662795 37 H 8.603341 6.548648 6.813803 6.306292 7.047972 38 H 10.065445 8.330721 8.550146 8.270628 8.869497 39 H 8.601447 7.280834 6.943091 7.076738 7.226835 40 H 6.842811 5.148914 4.636345 4.618216 4.802274 41 H 4.011868 3.827209 2.732014 3.865215 3.817208 42 H 5.528083 6.121651 5.430623 6.168657 6.058333 43 H 5.016714 5.061876 4.689567 5.088411 5.348849 44 H 2.727280 1.089852 2.184439 2.817560 4.228833 45 H 3.299550 1.089373 2.176967 2.735079 4.180679 46 H 6.067415 4.219744 2.781301 2.168487 1.091173 47 H 6.848256 4.712323 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718030 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402726 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753806 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297674 6.772068 27 C 4.878536 7.245949 6.567124 10.543415 7.385569 28 C 6.128154 8.532917 7.915707 11.880054 8.763042 29 C 6.575904 8.988720 8.556739 12.921622 9.554521 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530113 6.858608 6.612028 11.486150 7.766587 32 H 6.769409 7.957534 7.055252 8.848958 7.132087 33 H 5.741949 7.651905 7.229657 11.266981 8.081218 34 H 2.453674 4.203968 3.189471 7.101993 3.792258 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742540 2.723922 4.582049 2.157934 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870705 4.631869 2.673202 3.401299 40 H 3.782026 4.021517 2.685945 4.591381 2.147494 41 H 4.901566 7.150114 6.297530 9.789727 6.929758 42 H 7.639266 10.054105 9.632433 13.940130 10.624545 43 H 6.509124 8.770629 8.658552 13.618183 9.865807 44 H 3.392224 5.164224 5.014742 9.866606 6.127687 45 H 2.565422 3.951447 3.545405 8.112930 4.480133 46 H 2.769609 4.794691 4.199920 8.596337 5.102760 47 H 2.685560 4.465640 4.390919 9.442424 5.585125 48 H 3.436812 5.699333 5.407598 10.257424 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036412 9.076687 9.033581 7.932782 6.724820 27 C 8.709882 9.618356 9.377321 8.163368 7.079391 28 C 10.090016 11.000062 10.736941 9.502251 8.441015 29 C 10.843804 11.852833 11.716168 10.536992 9.395251 30 C 10.318883 11.426604 11.451798 10.367487 9.138364 31 C 8.964753 10.095012 10.179225 9.145856 7.886328 32 H 7.897638 8.335351 8.060501 7.304316 6.809263 33 H 9.087483 10.043675 10.099966 9.205126 8.157495 34 H 5.115481 6.004649 5.847296 4.733855 3.548313 35 H 6.797517 8.066118 8.394967 7.543242 6.170638 36 H 2.929025 4.246044 5.260267 5.270406 4.274566 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272988 9.067213 8.694541 7.427781 6.444697 42 H 11.920680 12.919059 12.754175 11.554663 10.434251 43 H 11.041210 12.201037 12.310002 11.272532 10.010944 44 H 7.082605 8.235384 8.546604 7.776886 6.547498 45 H 5.411787 6.506787 6.803243 6.090253 4.906996 46 H 6.456050 7.444776 7.324460 6.170518 4.939512 47 H 6.779973 7.937462 8.092210 7.129683 5.816573 48 H 7.837408 8.941976 8.944486 7.836979 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640670 5.631270 6.456288 7.219575 7.227871 33 H 3.152514 3.658052 4.063094 4.065672 3.606344 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334651 9.148371 10.513998 11.153671 10.504669 38 H 10.052129 10.639408 12.022783 12.845457 12.372782 39 H 8.157757 8.204704 9.491505 10.619033 10.590727 40 H 5.910519 6.148710 7.488516 8.492628 8.328164 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980729 4.912108 4.966482 4.032639 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319628 3.649802 4.730402 5.436792 5.220574 47 H 4.009143 4.725437 5.636444 5.960555 5.409209 48 H 2.672754 3.194918 3.929405 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486574 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990307 4.953309 0.000000 35 H 2.825545 7.126418 4.792956 3.492464 0.000000 36 H 7.857271 8.765749 8.580906 5.244064 5.209953 37 H 9.128972 8.358117 9.264638 5.643378 6.806762 38 H 11.025929 9.087185 10.880734 7.026871 8.932873 39 H 9.444491 7.352800 9.477935 5.017995 8.082223 40 H 7.134384 6.450936 7.574945 2.764721 5.631651 41 H 3.363251 5.289451 4.212935 3.180145 4.519880 42 H 3.383837 8.000935 4.830072 6.932881 6.050254 43 H 2.132238 8.015191 4.114572 6.555060 4.560109 44 H 2.794215 5.157317 2.689417 3.641582 2.568123 45 H 4.096460 4.594622 3.789560 2.556002 3.026356 46 H 4.243850 7.403126 6.244667 2.663195 3.059891 47 H 4.431886 8.588541 6.842335 3.894755 2.516294 48 H 3.073292 7.889840 5.746794 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.709058 2.456947 0.000000 39 H 6.282030 4.950821 4.296449 0.000000 40 H 4.743472 4.291362 4.950474 2.471197 0.000000 41 H 8.226062 8.822796 10.110565 7.366430 5.468127 42 H 11.089900 12.235987 13.916825 11.595871 9.511459 43 H 9.717336 11.142995 13.115254 11.548790 9.243326 44 H 6.059915 7.092773 9.040067 8.291396 6.109506 45 H 4.859935 5.513405 7.323187 6.660621 4.598720 46 H 5.802605 6.887151 8.469308 6.397211 4.059802 47 H 5.352926 6.961937 8.866380 7.548853 5.158669 48 H 6.692604 8.111355 9.929700 8.104589 5.718519 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965379 4.506816 0.000000 45 H 4.571993 7.185130 6.065810 1.770810 0.000000 46 H 3.491021 6.391102 6.054256 4.763600 4.407402 47 H 4.894162 6.874332 5.987933 4.915775 4.826607 48 H 3.557141 5.135882 4.550703 4.420697 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793525451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2428 614. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 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 -0.000000053 0.000000140 -0.000000157 2 9 0.000000210 0.000000567 0.000000305 3 9 0.000000216 0.000000738 0.000000167 4 8 0.000000013 0.000000101 0.000000002 5 7 0.000000060 -0.000000290 0.000000569 6 7 0.000000061 0.000000027 0.000000383 7 7 0.000000751 -0.000000140 0.000000716 8 7 -0.000000148 -0.000000200 -0.000000184 9 7 -0.000000388 -0.000001313 -0.000000539 10 6 0.000000261 -0.000000208 0.000000463 11 6 0.000000252 0.000000072 0.000000707 12 6 0.000000184 0.000000104 0.000000281 13 6 0.000000093 0.000000326 0.000000093 14 6 0.000000002 0.000000273 -0.000000060 15 6 -0.000000062 0.000000447 -0.000000250 16 6 -0.000000086 0.000000087 -0.000000158 17 6 -0.000000107 -0.000000152 -0.000000245 18 6 -0.000000177 -0.000000261 -0.000000248 19 6 -0.000000646 -0.000001002 -0.000000730 20 6 -0.000000223 -0.000000485 -0.000000383 21 6 -0.000000186 -0.000000597 -0.000000291 22 6 -0.000000111 -0.000000855 -0.000000429 23 6 -0.000000339 -0.000000917 -0.000000419 24 6 -0.000000422 -0.000000815 -0.000000348 25 6 -0.000000268 -0.000000643 -0.000000366 26 6 0.000000144 0.000000411 0.000000155 27 6 0.000000116 0.000000498 0.000000148 28 6 0.000000150 0.000000670 0.000000245 29 6 0.000000292 0.000000860 0.000000305 30 6 0.000000275 0.000000800 0.000000324 31 6 0.000000249 0.000000580 0.000000309 32 1 0.000000206 -0.000000396 0.000000551 33 1 0.000000306 0.000000298 0.000000531 34 1 -0.000000031 -0.000000035 -0.000000079 35 1 0.000000055 0.000000408 0.000000016 36 1 -0.000000186 -0.000000273 -0.000000275 37 1 -0.000000236 -0.000000585 -0.000000284 38 1 -0.000000324 -0.000000957 -0.000000452 39 1 -0.000000406 -0.000000775 -0.000000508 40 1 -0.000000276 -0.000000412 -0.000000387 41 1 0.000000075 0.000000361 0.000000052 42 1 0.000000312 0.000001004 0.000000368 43 1 0.000000323 0.000000942 0.000000418 44 1 0.000000237 0.000000188 0.000000374 45 1 0.000000122 -0.000000042 0.000000199 46 1 -0.000000133 0.000000358 -0.000000323 47 1 -0.000000133 0.000000484 -0.000000369 48 1 -0.000000024 0.000000610 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 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 0.000000686 RMS 0.000000138 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 Trust test= 0.00D+00 RLast= 6.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.13357168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 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-0.00238 D11 -3.13594 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D12 -3.11394 0.00000 0.00000 0.00002 0.00002 -3.11392 D13 0.03569 -0.00000 0.00000 0.00001 0.00001 0.03570 D14 -1.56987 -0.00000 0.00000 -0.00004 -0.00004 -1.56991 D15 2.57076 -0.00000 0.00000 -0.00004 -0.00004 2.57072 D16 0.53019 -0.00000 0.00000 -0.00004 -0.00004 0.53015 D17 1.53869 -0.00000 0.00000 -0.00005 -0.00005 1.53864 D18 -0.60387 -0.00000 0.00000 -0.00005 -0.00005 -0.60392 D19 -2.64443 -0.00000 0.00000 -0.00005 -0.00005 -2.64449 D20 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13530 0.00000 0.00000 0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 0.00000 -0.00001 -0.00001 -3.12029 D28 0.01261 -0.00000 0.00000 0.00000 0.00000 0.01262 D29 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0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.631965D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927260 6.670273 2 9 0 -1.999808 10.813960 2.821626 3 9 0 2.358014 9.390928 -0.063514 4 8 0 1.085904 8.421968 4.459202 5 7 0 1.126896 11.191999 5.092815 6 7 0 2.131336 10.913698 5.954421 7 7 0 2.718931 12.602246 4.577047 8 7 0 -0.490011 7.382022 6.489520 9 7 0 3.765274 4.253787 11.995075 10 6 0 3.058231 11.782540 5.605777 11 6 0 1.499087 12.197898 4.282341 12 6 0 -0.103123 10.428071 5.111488 13 6 0 -0.055697 9.191851 4.174603 14 6 0 -1.349061 8.335743 4.370737 15 6 0 -1.361809 7.112855 3.442850 16 6 0 -1.474889 7.878231 5.800901 17 6 0 -2.192343 7.232038 8.032916 18 6 0 -0.872890 7.015627 7.765415 19 6 0 2.983672 4.723249 11.282496 20 6 0 0.122266 6.433588 8.683369 21 6 0 -0.113916 6.375020 10.060929 22 6 0 0.817897 5.813147 10.915497 23 6 0 2.013650 5.304248 10.400040 24 6 0 2.264790 5.365253 9.026962 25 6 0 1.323951 5.926297 8.180207 26 6 0 0.064266 9.651576 2.725014 27 6 0 1.173758 9.302408 1.959477 28 6 0 1.274984 9.743823 0.651911 29 6 0 0.308100 10.531865 0.054444 30 6 0 -0.803980 10.887748 0.806868 31 6 0 -0.902319 10.445322 2.112522 32 1 0 4.010712 11.832222 6.114407 33 1 0 0.857209 12.599529 3.511654 34 1 0 0.928647 7.988721 5.319973 35 1 0 -2.207884 8.968091 4.136629 36 1 0 -2.742461 7.007124 8.933760 37 1 0 -1.026995 6.786795 10.475328 38 1 0 0.628550 5.773685 11.981775 39 1 0 3.192695 4.971281 8.629047 40 1 0 1.513605 5.968803 7.114968 41 1 0 1.952173 8.688768 2.391551 42 1 0 0.426761 10.856192 -0.972131 43 1 0 -1.595493 11.502501 0.395455 44 1 0 -0.928350 11.083147 4.832820 45 1 0 -0.246614 10.104545 6.141767 46 1 0 -0.475958 6.499779 3.616241 47 1 0 -2.249450 6.504228 3.627329 48 1 0 -1.371525 7.421332 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909006 0.000000 3 F 8.714321 5.416610 0.000000 4 O 4.651212 4.233781 4.797093 0.000000 5 N 5.475564 3.882974 5.598860 2.841869 0.000000 6 N 5.959662 5.185625 6.211743 3.088257 1.352301 7 N 7.659695 5.342843 5.654877 4.489476 2.188467 8 N 2.551626 5.245105 7.422210 2.772577 4.368192 9 N 9.343157 12.665867 13.182570 9.018987 10.136125 10 C 7.239473 5.854349 6.192816 4.061791 2.083728 11 C 6.630854 4.036241 5.244358 3.802585 1.344331 12 C 4.115591 2.998298 5.823530 2.421511 1.448061 13 C 4.044323 2.870776 4.881317 1.406047 2.498446 14 C 2.846420 2.994124 5.875236 2.438097 3.848371 15 C 3.699402 3.806723 5.596542 2.956018 5.055240 16 C 1.735502 4.215462 7.167339 2.941677 4.272204 17 C 1.718857 6.326514 9.535131 4.993423 5.944984 18 C 2.540487 6.335481 8.796187 4.092152 5.346402 19 C 8.188874 11.555005 12.284568 7.989955 9.143550 20 C 3.985440 7.619113 9.500125 4.767162 6.045150 21 C 4.700886 8.698751 10.849445 6.083494 7.030296 22 C 6.073395 9.922617 11.649513 6.968609 7.932916 23 C 6.759391 10.192994 11.238572 6.773068 7.976126 24 C 6.291678 9.294160 9.942410 5.621184 7.122029 25 C 4.977403 7.978158 9.001771 4.486749 6.107245 26 C 5.270901 2.370839 3.620097 2.358620 3.018040 27 C 6.426841 3.619339 2.345802 2.651701 3.659311 28 C 7.588981 4.071501 1.345110 4.034665 4.673411 29 C 7.831947 3.614321 2.348999 4.945557 5.146978 30 C 6.918257 2.344078 3.605030 4.794922 4.710647 31 C 5.604860 1.357647 4.059144 3.681562 3.682035 32 H 8.023330 6.928608 6.845292 4.787905 3.125689 33 H 6.819204 3.439032 5.032828 4.289775 2.133996 34 H 4.132124 4.774889 5.743797 0.976401 3.217436 35 H 2.844802 2.275909 6.218312 3.354302 4.120779 36 H 2.454512 7.238902 10.613590 6.056388 6.872988 37 H 4.424735 8.703078 11.371323 6.582697 7.281245 38 H 6.770800 10.780582 12.695057 7.988221 8.778625 39 H 7.115416 9.737819 9.787266 5.808047 7.447805 40 H 4.918447 7.365623 7.997160 3.640610 5.614306 41 H 6.570816 4.507722 2.585551 2.257607 3.774132 42 H 8.863674 4.503623 2.588884 5.988263 6.114452 43 H 7.352678 2.554187 4.505509 5.761390 5.438107 44 H 4.186800 2.294642 6.134971 3.358375 2.074483 45 H 3.531317 3.821033 6.767484 2.727213 2.041908 46 H 4.197109 4.643887 5.470898 2.616258 5.173620 47 H 3.436948 4.391500 6.571459 3.936283 5.960081 48 H 4.593339 3.476447 4.882497 3.361006 5.266115 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430635 6.419159 0.000000 9 N 9.138581 11.216895 7.629183 0.000000 10 C 1.317411 1.358429 5.721501 9.899755 0.000000 11 C 2.201082 1.318472 5.658693 11.301804 2.086848 12 C 2.437043 3.602313 3.365571 10.023475 3.474632 13 C 3.303880 4.414897 2.970346 10.007201 4.296099 14 C 4.611624 5.898659 2.477255 10.047353 5.729743 15 C 5.740772 6.933416 3.180358 10.373128 6.783875 16 C 4.716194 6.434459 1.300155 8.886151 5.985889 17 C 6.047228 8.056226 2.302716 7.749959 7.359796 18 C 5.244047 7.367304 1.381575 6.857867 6.545319 19 C 8.211974 10.349480 6.489080 1.157180 9.058934 20 C 5.617375 7.852190 2.467262 5.384277 6.833940 21 C 6.519521 8.767914 3.729673 4.825833 7.691044 22 C 7.235538 9.480598 4.874552 3.504871 8.297341 23 C 7.158443 9.362983 5.087006 2.591484 8.126768 24 C 6.343782 8.507765 4.253810 3.506636 7.315438 25 C 5.520884 7.713432 2.875416 4.828101 6.628046 26 C 4.036682 4.379923 4.430530 11.347581 4.669435 27 C 4.412798 4.486442 5.193967 11.528996 4.795601 28 C 5.497142 5.065793 6.539953 12.845599 5.645983 29 C 6.187060 5.527434 7.208931 13.926413 6.320182 30 C 5.925712 5.437340 6.684402 13.786352 6.224698 31 C 4.917584 4.882587 5.358350 12.561304 5.447654 32 H 2.097936 2.150606 6.340465 9.595581 1.080922 33 H 3.229944 2.145013 6.156709 12.250579 3.146001 34 H 3.225597 5.004165 1.936108 8.158012 4.360031 35 H 5.091031 6.137961 3.317047 10.938850 6.149105 36 H 6.920382 8.950595 3.344905 7.700852 8.217548 37 H 6.888032 9.090718 4.065626 5.629529 8.084495 38 H 8.062697 10.287319 5.831191 3.485585 9.091921 39 H 6.602456 8.653022 4.894034 3.488952 7.453287 40 H 5.116683 7.203917 2.530386 5.641518 6.201859 41 H 4.204338 4.547485 4.946231 10.732384 4.596307 42 H 7.133443 6.252690 8.281700 14.929362 7.145042 43 H 6.718486 6.108143 7.438956 14.691251 6.991640 44 H 3.263186 3.959260 4.078617 10.952997 4.120612 45 H 2.518824 4.181067 2.755413 9.197164 3.744990 46 H 5.634514 6.954895 3.005708 9.655951 6.660053 47 H 6.637023 7.922917 3.472505 10.548012 7.742500 48 H 6.093264 6.951975 4.187384 11.338392 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386042 1.551852 0.000000 14 C 4.799584 2.545371 1.563388 0.000000 15 C 5.894670 3.919094 2.561956 1.535119 0.000000 16 C 5.459861 2.976359 2.526767 1.506824 2.481731 17 C 7.235554 4.807724 4.826252 3.916739 4.666122 18 C 6.679372 4.390973 4.277580 3.673320 4.351213 19 C 10.347780 8.952913 8.929071 8.921608 9.276500 20 C 7.381866 5.363304 5.288540 4.937792 5.488799 21 C 8.360608 6.397211 6.525853 6.143964 6.774998 22 C 9.231892 7.472103 7.590682 7.341190 7.891819 23 C 9.231112 7.661794 7.625728 7.539913 7.941490 24 C 8.353609 6.824228 6.600978 6.600315 6.883941 25 C 7.386272 5.632011 5.349031 5.240466 5.573488 26 C 3.311757 2.515198 1.525465 2.537187 2.999014 27 C 3.726312 3.582278 2.535855 3.621220 3.663828 28 C 4.387793 4.717542 3.805882 4.764239 4.654462 29 C 4.697789 5.074797 4.347837 5.118547 5.095049 30 C 4.370301 4.385460 3.844169 4.417127 4.637822 31 C 3.680542 3.103676 2.557368 3.122409 3.617491 32 H 3.130246 4.461068 5.222076 6.632716 7.633716 33 H 1.080404 2.863029 3.589591 4.877041 5.918815 34 H 4.372557 2.656773 1.930888 2.491872 3.088190 35 H 4.918793 2.740787 2.164122 1.091901 2.153851 36 H 8.159079 5.768774 5.885687 4.952572 5.662815 37 H 8.603152 6.548528 6.813726 6.306267 7.047990 38 H 10.065268 8.330636 8.550087 8.270609 8.869506 39 H 8.601521 7.280948 6.943150 7.076748 7.226789 40 H 6.842924 5.149060 4.636431 4.618232 4.802219 41 H 4.011779 3.827202 2.732015 3.865224 3.817225 42 H 5.528068 6.121641 5.430623 6.168667 6.058351 43 H 5.016761 5.061871 4.689567 5.088414 5.348853 44 H 2.727297 1.089853 2.184439 2.817578 4.228844 45 H 3.299555 1.089373 2.176969 2.735068 4.180672 46 H 6.067376 4.219745 2.781302 2.168487 1.091173 47 H 6.848245 4.712324 3.512177 2.172051 1.091955 48 H 5.883338 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738253 6.606430 5.700695 0.000000 20 C 3.598127 2.533382 1.473684 4.227099 0.000000 21 C 4.718022 3.027734 2.501160 3.716937 1.398887 22 C 5.973318 4.402734 3.771967 2.452172 2.418935 23 C 6.320394 5.197117 4.266402 1.434305 2.792795 24 C 5.541455 4.933462 3.763014 2.452833 2.418637 25 C 4.159885 3.753795 2.486926 3.718359 1.398057 26 C 3.869732 6.254620 5.764731 10.297661 6.772060 27 C 4.878539 7.245946 6.567118 10.543394 7.385559 28 C 6.128159 8.532916 7.915703 11.880030 8.763032 29 C 6.575909 8.988720 8.556736 12.921604 9.554514 30 C 5.869214 8.216298 7.963632 12.731306 9.095974 31 C 4.530113 6.858602 6.612024 11.486142 7.766582 32 H 6.769353 7.957403 7.055138 8.848811 7.131958 33 H 5.741950 7.651898 7.229639 11.266926 8.081188 34 H 2.453667 4.203952 3.189456 7.101980 3.792245 35 H 2.120113 4.265581 4.331560 9.799712 5.703170 36 H 3.490039 1.079229 2.204632 6.597063 2.932286 37 H 4.821008 2.742563 2.723921 4.582051 2.157933 38 H 6.859794 5.067318 4.644829 2.671891 3.401658 39 H 6.183454 5.870692 4.631867 2.673201 3.401298 40 H 3.782034 4.021498 2.685941 4.591382 2.147494 41 H 4.901570 7.150111 6.297523 9.789701 6.929745 42 H 7.639272 10.054107 9.632431 13.940110 10.624538 43 H 6.509126 8.770628 8.658551 13.618175 9.865804 44 H 3.392251 5.164236 5.014768 9.866638 6.127717 45 H 2.565408 3.951405 3.545400 8.112964 4.480149 46 H 2.769609 4.794706 4.199916 8.596311 5.102748 47 H 2.685563 4.465666 4.390923 9.442406 5.585120 48 H 3.436812 5.699347 5.407596 10.257402 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036368 9.076646 9.033570 7.932807 6.724852 27 C 8.709834 9.618309 9.377302 8.163387 7.079418 28 C 10.089970 11.000015 10.736921 9.502267 8.441040 29 C 10.843763 11.852791 11.716153 10.537011 9.395277 30 C 10.318844 11.426567 11.451789 10.367510 9.138392 31 C 8.964714 10.094976 10.179217 9.145882 7.886359 32 H 7.897382 8.335094 8.060357 7.304308 6.809271 33 H 9.087387 10.043576 10.099918 9.205144 8.157528 34 H 5.115430 6.004604 5.847282 4.733882 3.548351 35 H 6.797503 8.066107 8.394964 7.543250 6.170648 36 H 2.929047 4.246059 5.260263 5.270388 4.274545 37 H 1.083974 2.131987 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141092 1.082825 41 H 8.272939 9.067163 8.694519 7.427797 6.444723 42 H 11.920639 12.919016 12.754159 11.554680 10.434275 43 H 11.041174 12.201003 12.309995 11.272556 10.010973 44 H 7.082576 8.235365 8.546635 7.776972 6.547592 45 H 5.411727 6.506748 6.803274 6.090352 4.907103 46 H 6.456054 7.444774 7.324437 6.170474 4.939468 47 H 6.780001 7.937481 8.092194 7.129633 5.816520 48 H 7.837409 8.941972 8.944468 7.836947 6.554074 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640712 5.631315 6.456352 7.219654 7.227950 33 H 3.152457 3.657931 4.062969 4.065594 3.606330 34 H 3.200945 3.616460 4.999114 5.880345 5.636885 35 H 2.760883 4.035748 4.987523 5.043788 4.091862 36 H 7.308856 8.321401 9.603042 10.028558 9.212129 37 H 8.334578 9.148297 10.513927 11.153603 10.504603 38 H 10.052068 10.639341 12.022716 12.845395 12.372725 39 H 8.157808 8.204750 9.491548 10.619077 10.590773 40 H 5.910591 6.148780 7.488580 8.492689 8.328226 41 H 2.145318 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163459 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734507 3.980702 4.912074 4.966447 4.032610 45 H 3.460639 4.489145 5.708231 6.127463 5.420813 46 H 3.319631 3.649816 4.730420 5.436806 5.220579 47 H 4.009146 4.725452 5.636464 5.960573 5.409217 48 H 2.672757 3.194935 3.929426 4.240307 3.855387 31 32 33 34 35 31 C 0.000000 32 H 6.486636 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990265 4.953249 0.000000 35 H 2.825547 7.126415 4.792988 3.492463 0.000000 36 H 7.857265 8.765596 8.580901 5.244047 5.209955 37 H 9.128904 8.357778 9.264495 5.643301 6.806737 38 H 11.025874 9.086853 10.880597 7.026809 8.932855 39 H 9.444541 7.352896 9.477994 5.018050 8.082238 40 H 7.134450 6.451073 7.575042 2.764824 5.631671 41 H 3.363252 5.289475 4.212793 3.180146 4.519889 42 H 3.383837 8.001022 4.829993 6.932882 6.050265 43 H 2.132238 8.015277 4.114598 6.555060 4.560114 44 H 2.794193 5.157316 2.689446 3.641597 2.568142 45 H 4.096448 4.594610 3.789574 2.556031 3.026333 46 H 4.243850 7.403106 6.244615 2.663187 3.059891 47 H 4.431887 8.588522 6.842325 3.894748 2.516294 48 H 3.073292 7.889852 5.746765 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316852 0.000000 38 H 4.709085 2.456950 0.000000 39 H 6.282005 4.950822 4.296449 0.000000 40 H 4.743440 4.291361 4.950475 2.471200 0.000000 41 H 8.226058 8.822721 10.110494 7.366476 5.468201 42 H 11.089904 12.235919 13.916762 11.595912 9.511518 43 H 9.717335 11.142932 13.115202 11.548837 9.243385 44 H 6.059923 7.092691 9.040015 8.291517 6.109653 45 H 4.859886 5.513276 7.323111 6.660766 4.598897 46 H 5.802624 6.887169 8.469315 6.397151 4.059728 47 H 5.352960 6.961993 8.866417 7.548778 5.158575 48 H 6.692623 8.111365 9.929702 8.104548 5.718473 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471046 5.965341 4.506789 0.000000 45 H 4.572003 7.185120 6.065794 1.770810 0.000000 46 H 3.491040 6.391118 6.054259 4.763610 4.407405 47 H 4.894180 6.874353 5.987938 4.915792 4.826597 48 H 3.557160 5.135903 4.550708 4.420700 4.742848 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724363 0.0654476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4816242226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000070 0.000023 -0.000033 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3151 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2017 74. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000064 -0.000000155 2 9 0.000000132 0.000000655 0.000000353 3 9 0.000000036 0.000000648 0.000000260 4 8 -0.000000098 0.000000143 -0.000000062 5 7 0.000000093 0.000000096 0.000000845 6 7 0.000000295 -0.000000587 0.000000073 7 7 0.000000063 0.000000099 0.000001099 8 7 0.000000070 -0.000000116 -0.000000179 9 7 -0.000000364 -0.000001416 -0.000000450 10 6 0.000000475 0.000000028 0.000000480 11 6 0.000000513 -0.000000038 -0.000000072 12 6 0.000000195 0.000000698 0.000000404 13 6 0.000000134 -0.000000404 0.000000239 14 6 -0.000000044 0.000000438 -0.000000223 15 6 -0.000000161 0.000000304 -0.000000382 16 6 -0.000000278 0.000000332 -0.000000215 17 6 0.000000034 -0.000000148 -0.000000206 18 6 -0.000000340 -0.000000331 -0.000000054 19 6 -0.000000563 -0.000000997 -0.000000711 20 6 -0.000000253 -0.000000397 -0.000000493 21 6 -0.000000331 -0.000000796 -0.000000206 22 6 -0.000000587 -0.000000826 -0.000000264 23 6 -0.000000170 -0.000001013 -0.000000408 24 6 -0.000000208 -0.000000674 -0.000000556 25 6 -0.000000167 -0.000000337 -0.000000392 26 6 0.000000239 0.000000477 0.000000040 27 6 -0.000000009 0.000000513 0.000000220 28 6 0.000000438 0.000000729 -0.000000095 29 6 0.000000190 0.000000722 0.000000449 30 6 0.000000220 0.000000888 0.000000396 31 6 0.000000317 0.000000623 0.000000046 32 1 0.000000222 -0.000000451 0.000000633 33 1 0.000000392 0.000000238 0.000000767 34 1 -0.000000060 0.000000032 -0.000000114 35 1 0.000000140 0.000000330 0.000000093 36 1 -0.000000233 -0.000000302 -0.000000369 37 1 -0.000000197 -0.000000740 -0.000000309 38 1 -0.000000368 -0.000001064 -0.000000432 39 1 -0.000000338 -0.000000723 -0.000000512 40 1 -0.000000230 -0.000000397 -0.000000329 41 1 0.000000084 0.000000282 0.000000111 42 1 0.000000348 0.000000969 0.000000336 43 1 0.000000355 0.000000933 0.000000451 44 1 0.000000224 0.000000076 0.000000524 45 1 0.000000041 -0.000000103 0.000000235 46 1 -0.000000064 0.000000332 -0.000000312 47 1 -0.000000057 0.000000575 -0.000000361 48 1 -0.000000034 0.000000635 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001416 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000115 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= 1.07D-10 DEPred=-1.63D-10 R=-6.58D-01 Trust test=-6.58D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.85621873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58094 0.41906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.830630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927263 6.670275 2 9 0 -1.999793 10.813976 2.821638 3 9 0 2.357998 9.390895 -0.063526 4 8 0 1.085909 8.421961 4.459201 5 7 0 1.126908 11.192008 5.092800 6 7 0 2.131373 10.913702 5.954376 7 7 0 2.718913 12.602285 4.577022 8 7 0 -0.490008 7.382030 6.489528 9 7 0 3.765256 4.253765 11.995086 10 6 0 3.058248 11.782563 5.605727 11 6 0 1.499068 12.197926 4.282335 12 6 0 -0.103105 10.428071 5.111492 13 6 0 -0.055688 9.191851 4.174606 14 6 0 -1.349056 8.335749 4.370743 15 6 0 -1.361811 7.112860 3.442857 16 6 0 -1.474884 7.878239 5.800907 17 6 0 -2.192344 7.232038 8.032919 18 6 0 -0.872890 7.015629 7.765421 19 6 0 2.983658 4.723232 11.282506 20 6 0 0.122263 6.433586 8.683375 21 6 0 -0.113942 6.374972 10.060930 22 6 0 0.817867 5.813095 10.915498 23 6 0 2.013641 5.304237 10.400049 24 6 0 2.264804 5.365288 9.026978 25 6 0 1.323968 5.926336 8.180221 26 6 0 0.064272 9.651574 2.725016 27 6 0 1.173755 9.302394 1.959474 28 6 0 1.274976 9.743804 0.651905 29 6 0 0.308096 10.531852 0.054442 30 6 0 -0.803977 10.887747 0.806871 31 6 0 -0.902311 10.445326 2.112528 32 1 0 4.010740 11.832247 6.114336 33 1 0 0.857166 12.599564 3.511671 34 1 0 0.928653 7.988719 5.319974 35 1 0 -2.207877 8.968101 4.136636 36 1 0 -2.742467 7.007121 8.933759 37 1 0 -1.027039 6.786713 10.475325 38 1 0 0.628501 5.773597 11.981772 39 1 0 3.192725 4.971348 8.629067 40 1 0 1.513641 5.968876 7.114987 41 1 0 1.952167 8.688748 2.391544 42 1 0 0.426752 10.856173 -0.972136 43 1 0 -1.595487 11.502506 0.395461 44 1 0 -0.928340 11.083142 4.832839 45 1 0 -0.246579 10.104542 6.141773 46 1 0 -0.475962 6.499781 3.616247 47 1 0 -2.249454 6.504238 3.627338 48 1 0 -1.371527 7.421337 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651215 4.233781 4.797093 0.000000 5 N 5.475580 3.882956 5.598865 2.841881 0.000000 6 N 5.959698 5.185608 6.211718 3.088254 1.352301 7 N 7.659710 5.342809 5.654907 4.489509 2.188467 8 N 2.551626 5.245105 7.422210 2.772580 4.368204 9 N 9.343158 12.665871 13.182587 9.018997 10.136155 10 C 7.239504 5.854323 6.192807 4.061808 2.083728 11 C 6.630859 4.036209 5.244396 3.802616 1.344331 12 C 4.115600 2.998296 5.823537 2.421511 1.448061 13 C 4.044327 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994126 5.875230 2.438096 3.848373 15 C 3.699396 3.806730 5.596529 2.956016 5.055242 16 C 1.735502 4.215463 7.167335 2.941678 4.272213 17 C 1.718857 6.326516 9.535129 4.993428 5.945006 18 C 2.540487 6.335482 8.796188 4.092157 5.346423 19 C 8.188874 11.555009 12.284582 7.989965 9.143579 20 C 3.985441 7.619114 9.500130 4.767169 6.045173 21 C 4.700884 8.698766 10.849464 6.083516 7.030353 22 C 6.073394 9.922631 11.649533 6.968630 7.932971 23 C 6.759392 10.192997 11.238583 6.773077 7.976154 24 C 6.291681 9.294151 9.942407 5.621177 7.122024 25 C 4.977406 7.978147 9.001764 4.486737 6.107234 26 C 5.270902 2.370839 3.620097 2.358620 3.018034 27 C 6.426839 3.619339 2.345802 2.651701 3.659313 28 C 7.588978 4.071502 1.345110 4.034665 4.673411 29 C 7.831943 3.614321 2.348999 4.945557 5.146971 30 C 6.918255 2.344078 3.605030 4.794922 4.710634 31 C 5.604861 1.357647 4.059144 3.681562 3.682022 32 H 8.023369 6.928582 6.845271 4.787918 3.125689 33 H 6.819193 3.438995 5.032901 4.289813 2.133996 34 H 4.132129 4.774889 5.743796 0.976401 3.217449 35 H 2.844802 2.275911 6.218305 3.354302 4.120777 36 H 2.454511 7.238904 10.613588 6.056394 6.873013 37 H 4.424732 8.703105 11.371351 6.582730 7.281325 38 H 6.770798 10.780603 12.695086 7.988249 8.778697 39 H 7.115419 9.737802 9.787254 5.808028 7.447778 40 H 4.918453 7.365600 7.997137 3.640575 5.614260 41 H 6.570814 4.507722 2.585552 2.257606 3.774142 42 H 8.863668 4.503623 2.588884 5.988263 6.114446 43 H 7.352676 2.554187 4.505509 5.761390 5.438091 44 H 4.186791 2.294644 6.134990 3.358376 2.074482 45 H 3.531339 3.821041 6.767484 2.727205 2.041909 46 H 4.197103 4.643893 5.470886 2.616255 5.173625 47 H 3.436938 4.391506 6.571444 3.936281 5.960083 48 H 4.593333 3.476455 4.882481 3.361003 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430658 6.419184 0.000000 9 N 9.138627 11.216964 7.629185 0.000000 10 C 1.317411 1.358429 5.721531 9.899826 0.000000 11 C 2.201082 1.318472 5.658708 11.301850 2.086848 12 C 2.437044 3.602312 3.365568 10.023479 3.474633 13 C 3.303875 4.414908 2.970346 10.007208 4.296102 14 C 4.611629 5.898665 2.477256 10.047357 5.729750 15 C 5.740771 6.933428 3.180361 10.373131 6.783881 16 C 4.716214 6.434473 1.300156 8.886154 5.985911 17 C 6.047274 8.056254 2.302716 7.749960 7.359841 18 C 5.244087 7.367338 1.381575 6.857868 6.545363 19 C 8.212020 10.349545 6.489082 1.157180 9.059002 20 C 5.617419 7.852234 2.467263 5.384277 6.833994 21 C 6.519608 8.767995 3.729678 4.825832 7.691141 22 C 7.235622 9.480684 4.874557 3.504871 8.297441 23 C 7.158489 9.363042 5.087008 2.591484 8.126833 24 C 6.343783 8.507788 4.253808 3.506637 7.315458 25 C 5.520879 7.713444 2.875412 4.828102 6.628056 26 C 4.036662 4.379925 4.430531 11.347590 4.669422 27 C 4.412776 4.486463 5.193968 11.529008 4.795593 28 C 5.497115 5.065809 6.539954 12.845613 5.645968 29 C 6.187033 5.527429 7.208931 13.926424 6.320157 30 C 5.925686 5.437318 6.684401 13.786361 6.224668 31 C 4.917562 4.882568 5.358350 12.561312 5.447630 32 H 2.097936 2.150607 6.340500 9.595669 1.080922 33 H 3.229944 2.145013 6.156718 12.250618 3.146001 34 H 3.225605 5.004199 1.936112 8.158021 4.360055 35 H 5.091034 6.137955 3.317047 10.938853 6.149105 36 H 6.920435 8.950625 3.344905 7.700853 8.217599 37 H 6.888148 9.090821 4.065634 5.629528 8.084619 38 H 8.062804 10.287426 5.831197 3.485584 9.092045 39 H 6.602425 8.653021 4.894031 3.488953 7.453276 40 H 5.116631 7.203893 2.530378 5.641519 6.201825 41 H 4.204320 4.547525 4.946232 10.732398 4.596311 42 H 7.133415 6.252684 8.281700 14.929374 7.145016 43 H 6.718460 6.108110 7.438956 14.691259 6.991606 44 H 3.263189 3.959255 4.078601 10.952991 4.120611 45 H 2.518832 4.181066 2.755406 9.197156 3.744994 46 H 5.634513 6.954917 3.005712 9.655954 6.660064 47 H 6.637027 7.922926 3.472507 10.548013 7.742509 48 H 6.093255 6.951981 4.187386 11.338396 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894679 3.919095 2.561955 1.535120 0.000000 16 C 5.459867 2.976359 2.526767 1.506824 2.481731 17 C 7.235568 4.807732 4.826256 3.916739 4.666118 18 C 6.679392 4.390975 4.277583 3.673321 4.351213 19 C 10.347823 8.952916 8.929077 8.921611 9.276503 20 C 7.381894 5.363306 5.288544 4.937793 5.488799 21 C 8.360667 6.397238 6.525872 6.143971 6.774993 22 C 9.231953 7.472127 7.590700 7.341196 7.891815 23 C 9.231151 7.661796 7.625733 7.539916 7.941493 24 C 8.353617 6.824207 6.600968 6.600314 6.883948 25 C 7.386272 5.631985 5.349018 5.240463 5.573497 26 C 3.311765 2.515200 1.525465 2.537185 2.999012 27 C 3.726341 3.582282 2.535855 3.621216 3.663820 28 C 4.387819 4.717548 3.805883 4.764234 4.654452 29 C 4.697797 5.074802 4.347838 5.118542 5.095041 30 C 4.370290 4.385463 3.844169 4.417124 4.637820 31 C 3.680528 3.103678 2.557369 3.122408 3.617492 32 H 3.130247 4.461068 5.222076 6.632724 7.633722 33 H 1.080404 2.863028 3.589609 4.877042 5.918827 34 H 4.372584 2.656771 1.930887 2.491873 3.088190 35 H 4.918784 2.740788 2.164122 1.091901 2.153851 36 H 8.159094 5.768783 5.885692 4.952571 5.662808 37 H 8.603230 6.548576 6.813757 6.306277 7.047982 38 H 10.065347 8.330673 8.550112 8.270617 8.869500 39 H 8.601511 7.280911 6.943131 7.076744 7.226801 40 H 6.842894 5.149008 4.636400 4.618225 4.802235 41 H 4.011822 3.827206 2.732014 3.865218 3.817215 42 H 5.528076 6.121646 5.430623 6.168662 6.058342 43 H 5.016739 5.061873 4.689567 5.088413 5.348852 44 H 2.727290 1.089852 2.184439 2.817570 4.228839 45 H 3.299553 1.089373 2.176968 2.735074 4.180675 46 H 6.067394 4.219744 2.781301 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718025 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402731 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933465 3.763015 2.452833 2.418638 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764734 10.297669 6.772064 27 C 4.878537 7.245946 6.567121 10.543405 7.385564 28 C 6.128156 8.532916 7.915705 11.880042 8.763037 29 C 6.575906 8.988719 8.556737 12.921614 9.554518 30 C 5.869212 8.216297 7.963633 12.731313 9.095976 31 C 4.530113 6.858603 6.612026 11.486148 7.766585 32 H 6.769379 7.957459 7.055192 8.848897 7.132024 33 H 5.741948 7.651897 7.229648 11.266962 8.081206 34 H 2.453670 4.203958 3.189463 7.101988 3.792252 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932287 37 H 4.821014 2.742554 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671891 3.401659 39 H 6.183453 5.870697 4.631868 2.673201 3.401298 40 H 3.782031 4.021505 2.685943 4.591382 2.147494 41 H 4.901568 7.150111 6.297525 9.789713 6.929751 42 H 7.639269 10.054105 9.632432 13.940120 10.624541 43 H 6.509125 8.770627 8.658551 13.618181 9.865806 44 H 3.392237 5.164225 5.014756 9.866630 6.127705 45 H 2.565414 3.951419 3.545402 8.112956 4.480145 46 H 2.769609 4.794701 4.199916 8.596314 5.102749 47 H 2.685562 4.465658 4.390920 9.442407 5.585119 48 H 3.436812 5.699343 5.407596 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036386 9.076664 9.033577 7.932800 6.724842 27 C 8.709854 9.618329 9.377312 8.163382 7.079409 28 C 10.089989 11.000035 10.736931 9.502263 8.441031 29 C 10.843780 11.852809 11.716161 10.537006 9.395268 30 C 10.318860 11.426584 11.451795 10.367503 9.138383 31 C 8.964731 10.094992 10.179223 9.145875 7.886349 32 H 7.897497 8.335214 8.060438 7.304337 6.809289 33 H 9.087430 10.043623 10.099949 9.205150 8.157526 34 H 5.115452 6.004624 5.847290 4.733874 3.548339 35 H 6.797510 8.066113 8.394966 7.543248 6.170644 36 H 2.929038 4.246053 5.260264 5.270395 4.274554 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272959 9.067184 8.694530 7.427793 6.444714 42 H 11.920656 12.919034 12.754168 11.554675 10.434267 43 H 11.041189 12.201019 12.310001 11.272549 10.010963 44 H 7.082587 8.235374 8.546627 7.776942 6.547558 45 H 5.411753 6.506767 6.803266 6.090318 4.907065 46 H 6.456049 7.444770 7.324440 6.170485 4.939479 47 H 6.779987 7.937470 8.092194 7.129646 5.816534 48 H 7.837406 8.941971 8.944471 7.836954 6.554081 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640694 5.631298 6.456327 7.219620 7.227915 33 H 3.152483 3.657988 4.063028 4.065630 3.606336 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760881 4.035743 4.987517 5.043782 4.091858 36 H 7.308858 8.321402 9.603041 10.028556 9.212128 37 H 8.334607 9.148326 10.513955 11.153630 10.504629 38 H 10.052093 10.639369 12.022743 12.845421 12.372749 39 H 8.157791 8.204735 9.491534 10.619063 10.590758 40 H 5.910566 6.148755 7.488557 8.492667 8.328204 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980716 4.912092 4.966465 4.032624 45 H 3.460641 4.489145 5.708232 6.127468 5.420819 46 H 3.319630 3.649809 4.730412 5.436800 5.220578 47 H 4.009144 4.725443 5.636453 5.960564 5.409213 48 H 2.672755 3.194925 3.929414 4.240298 3.855384 31 32 33 34 35 31 C 0.000000 32 H 6.486608 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990289 4.953278 0.000000 35 H 2.825546 7.126418 4.792973 3.492463 0.000000 36 H 7.857266 8.765660 8.580898 5.244054 5.209954 37 H 9.128931 8.357922 9.264553 5.643332 6.806748 38 H 11.025897 9.087002 10.880658 7.026835 8.932864 39 H 9.444525 7.352888 9.477988 5.018032 8.082232 40 H 7.134426 6.451041 7.575016 2.764787 5.631663 41 H 3.363251 5.289469 4.212860 3.180145 4.519883 42 H 3.383837 8.000985 4.830031 6.932881 6.050259 43 H 2.132238 8.015238 4.114585 6.555060 4.560111 44 H 2.794204 5.157316 2.689434 3.641591 2.568134 45 H 4.096454 4.594615 3.789568 2.556019 3.026345 46 H 4.243851 7.403117 6.244639 2.663187 3.059891 47 H 4.431887 8.588532 6.842329 3.894749 2.516294 48 H 3.073293 7.889847 5.746778 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316829 0.000000 38 H 4.709075 2.456949 0.000000 39 H 6.282015 4.950821 4.296449 0.000000 40 H 4.743452 4.291362 4.950474 2.471199 0.000000 41 H 8.226058 8.822750 10.110523 7.366461 5.468174 42 H 11.089901 12.235946 13.916788 11.595899 9.511496 43 H 9.717334 11.142957 13.115224 11.548821 9.243364 44 H 6.059913 7.092721 9.040037 8.291475 6.109599 45 H 4.859903 5.513327 7.323144 6.660715 4.598832 46 H 5.802618 6.887160 8.469308 6.397167 4.059749 47 H 5.352949 6.961970 8.866399 7.548799 5.158605 48 H 6.692617 8.111361 9.929699 8.104558 5.718486 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471058 5.965360 4.506803 0.000000 45 H 4.571999 7.185125 6.065802 1.770810 0.000000 46 H 3.491029 6.391111 6.054259 4.763606 4.407402 47 H 4.894169 6.874342 5.987936 4.915785 4.826602 48 H 3.557147 5.135892 4.550707 4.420700 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724361 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4803665022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000036 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1103 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000068 0.000000089 -0.000000163 2 9 0.000000245 0.000000621 0.000000295 3 9 0.000000195 0.000000675 0.000000161 4 8 0.000000015 0.000000140 -0.000000025 5 7 0.000000414 -0.000000310 0.000000460 6 7 -0.000000119 0.000000044 0.000000351 7 7 0.000000712 -0.000000058 0.000000580 8 7 -0.000000130 -0.000000081 -0.000000240 9 7 -0.000000378 -0.000001363 -0.000000505 10 6 0.000000322 -0.000000270 0.000000598 11 6 -0.000000108 0.000000043 0.000000772 12 6 0.000000306 0.000000226 0.000000263 13 6 0.000000040 0.000000245 0.000000099 14 6 -0.000000015 0.000000340 -0.000000056 15 6 -0.000000110 0.000000396 -0.000000276 16 6 -0.000000061 0.000000068 -0.000000116 17 6 -0.000000114 -0.000000210 -0.000000255 18 6 -0.000000208 -0.000000235 -0.000000236 19 6 -0.000000725 -0.000000922 -0.000000824 20 6 -0.000000241 -0.000000464 -0.000000373 21 6 -0.000000230 -0.000000720 -0.000000243 22 6 -0.000000180 -0.000000949 -0.000000447 23 6 -0.000000293 -0.000000948 -0.000000396 24 6 -0.000000345 -0.000000733 -0.000000291 25 6 -0.000000169 -0.000000519 -0.000000355 26 6 0.000000209 0.000000425 0.000000137 27 6 0.000000055 0.000000506 0.000000196 28 6 0.000000181 0.000000672 0.000000203 29 6 0.000000273 0.000000817 0.000000314 30 6 0.000000252 0.000000826 0.000000352 31 6 0.000000251 0.000000572 0.000000301 32 1 0.000000265 -0.000000392 0.000000579 33 1 0.000000376 0.000000282 0.000000590 34 1 -0.000000055 -0.000000024 -0.000000057 35 1 0.000000078 0.000000387 0.000000040 36 1 -0.000000216 -0.000000276 -0.000000294 37 1 -0.000000235 -0.000000627 -0.000000288 38 1 -0.000000349 -0.000000979 -0.000000461 39 1 -0.000000401 -0.000000741 -0.000000518 40 1 -0.000000252 -0.000000390 -0.000000383 41 1 0.000000079 0.000000351 0.000000055 42 1 0.000000317 0.000000995 0.000000352 43 1 0.000000335 0.000000943 0.000000416 44 1 0.000000258 0.000000144 0.000000406 45 1 0.000000118 -0.000000061 0.000000166 46 1 -0.000000131 0.000000351 -0.000000330 47 1 -0.000000120 0.000000503 -0.000000362 48 1 -0.000000040 0.000000613 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001363 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000055 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -8.09D-11 DEPred=-6.83D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.73304721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.08405. Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 -0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 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1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 -0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 0.00000 -0.00000 1.88848 A39 1.98311 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1.01216 D46 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D47 -1.07596 -0.00000 -0.00000 -0.00000 -0.00000 -1.07596 D48 -0.01254 -0.00000 -0.00000 0.00000 0.00000 -0.01254 D49 -3.13730 0.00000 -0.00000 0.00000 0.00000 -3.13730 D50 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06556 D51 -1.05919 0.00000 -0.00000 0.00000 0.00000 -1.05919 D52 -2.10837 -0.00000 -0.00000 0.00000 0.00000 -2.10837 D53 1.05006 -0.00000 -0.00000 0.00000 0.00000 1.05006 D54 1.00148 -0.00000 0.00000 -0.00000 -0.00000 1.00148 D55 3.09620 -0.00000 0.00000 -0.00000 -0.00000 3.09619 D56 -1.09543 -0.00000 0.00000 -0.00000 -0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 -0.00000 -0.00000 -1.14260 D58 0.95212 0.00000 0.00000 -0.00000 -0.00000 0.95212 D59 3.04368 0.00000 0.00000 -0.00000 -0.00000 3.04368 D60 3.07801 -0.00000 0.00000 -0.00000 -0.00000 3.07801 D61 -1.11046 -0.00000 0.00000 -0.00000 -0.00000 -1.11046 D62 0.98110 -0.00000 0.00000 -0.00000 -0.00000 0.98110 D63 2.38358 -0.00000 -0.00000 -0.00000 -0.00000 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D100 0.00394 0.00000 -0.00000 0.00000 0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01407 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 -0.00000 0.00000 0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.200849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927270 6.670279 2 9 0 -1.999791 10.813975 2.821635 3 9 0 2.358002 9.390888 -0.063522 4 8 0 1.085910 8.421964 4.459206 5 7 0 1.126904 11.192015 5.092797 6 7 0 2.131370 10.913716 5.954375 7 7 0 2.718904 12.602297 4.577015 8 7 0 -0.490008 7.382029 6.489529 9 7 0 3.765254 4.253751 11.995079 10 6 0 3.058242 11.782579 5.605723 11 6 0 1.499059 12.197933 4.282331 12 6 0 -0.103107 10.428074 5.111493 13 6 0 -0.055687 9.191853 4.174608 14 6 0 -1.349055 8.335750 4.370745 15 6 0 -1.361808 7.112861 3.442860 16 6 0 -1.474884 7.878241 5.800909 17 6 0 -2.192343 7.232043 8.032922 18 6 0 -0.872890 7.015631 7.765422 19 6 0 2.983656 4.723220 11.282501 20 6 0 0.122263 6.433585 8.683375 21 6 0 -0.113939 6.374974 10.060931 22 6 0 0.817870 5.813094 10.915498 23 6 0 2.013640 5.304229 10.400046 24 6 0 2.264800 5.365276 9.026974 25 6 0 1.323964 5.926328 8.180219 26 6 0 0.064274 9.651574 2.725018 27 6 0 1.173759 9.302392 1.959477 28 6 0 1.274981 9.743799 0.651907 29 6 0 0.308101 10.531846 0.054442 30 6 0 -0.803972 10.887743 0.806870 31 6 0 -0.902308 10.445325 2.112527 32 1 0 4.010734 11.832268 6.114331 33 1 0 0.857156 12.599567 3.511666 34 1 0 0.928652 7.988720 5.319978 35 1 0 -2.207876 8.968101 4.136636 36 1 0 -2.742465 7.007128 8.933763 37 1 0 -1.027032 6.786721 10.475328 38 1 0 0.628507 5.773599 11.981771 39 1 0 3.192717 4.971329 8.629062 40 1 0 1.513635 5.968864 7.114984 41 1 0 1.952170 8.688747 2.391549 42 1 0 0.426758 10.856165 -0.972136 43 1 0 -1.595482 11.502501 0.395458 44 1 0 -0.928345 11.083141 4.832840 45 1 0 -0.246577 10.104546 6.141774 46 1 0 -0.475959 6.499782 3.616251 47 1 0 -2.249451 6.504237 3.627341 48 1 0 -1.371525 7.421336 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909009 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475577 3.882951 5.598865 2.841883 0.000000 6 N 5.959698 5.185604 6.211718 3.088259 1.352301 7 N 7.659707 5.342801 5.654907 4.489513 2.188467 8 N 2.551626 5.245107 7.422207 2.772579 4.368210 9 N 9.343158 12.665874 13.182579 9.018995 10.136168 10 C 7.239503 5.854317 6.192807 4.061813 2.083728 11 C 6.630855 4.036201 5.244399 3.802620 1.344331 12 C 4.115596 2.998296 5.823537 2.421511 1.448061 13 C 4.044325 2.870776 4.881317 1.406047 2.498448 14 C 2.846420 2.994127 5.875229 2.438096 3.848374 15 C 3.699399 3.806730 5.596527 2.956017 5.055243 16 C 1.735502 4.215464 7.167334 2.941678 4.272215 17 C 1.718857 6.326518 9.535127 4.993425 5.945007 18 C 2.540487 6.335484 8.796185 4.092155 5.346427 19 C 8.188874 11.555011 12.284575 7.989962 9.143591 20 C 3.985441 7.619116 9.500126 4.767167 6.045181 21 C 4.700885 8.698768 10.849459 6.083512 7.030357 22 C 6.073394 9.922633 11.649527 6.968626 7.932978 23 C 6.759392 10.193000 11.238577 6.773074 7.976165 24 C 6.291681 9.294153 9.942402 5.621177 7.122039 25 C 4.977405 7.978150 9.001760 4.486737 6.107247 26 C 5.270902 2.370839 3.620097 2.358619 3.018032 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588977 4.071502 1.345110 4.034665 4.673410 29 C 7.831943 3.614321 2.348999 4.945557 5.146969 30 C 6.918255 2.344078 3.605030 4.794922 4.710630 31 C 5.604861 1.357647 4.059144 3.681562 3.682018 32 H 8.023369 6.928576 6.845270 4.787923 3.125689 33 H 6.819188 3.438986 5.032904 4.289816 2.133997 34 H 4.132126 4.774889 5.743795 0.976401 3.217454 35 H 2.844802 2.275912 6.218305 3.354302 4.120776 36 H 2.454511 7.238906 10.613586 6.056391 6.873013 37 H 4.424733 8.703106 11.371345 6.582725 7.281325 38 H 6.770798 10.780605 12.695079 7.988244 8.778701 39 H 7.115418 9.737805 9.787250 5.808030 7.447797 40 H 4.918452 7.365603 7.997135 3.640578 5.614277 41 H 6.570813 4.507722 2.585551 2.257606 3.774143 42 H 8.863669 4.503623 2.588884 5.988263 6.114443 43 H 7.352677 2.554187 4.505509 5.761390 5.438087 44 H 4.186784 2.294644 6.134994 3.358376 2.074483 45 H 3.531337 3.821043 6.767484 2.727203 2.041909 46 H 4.197106 4.643893 5.470883 2.616255 5.173626 47 H 3.436941 4.391507 6.571442 3.936281 5.960084 48 H 4.593335 3.476455 4.882480 3.361004 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430668 6.419191 0.000000 9 N 9.138645 11.216985 7.629185 0.000000 10 C 1.317411 1.358429 5.721540 9.899848 0.000000 11 C 2.201082 1.318472 5.658714 11.301865 2.086848 12 C 2.437044 3.602312 3.365571 10.023485 3.474632 13 C 3.303876 4.414908 2.970346 10.007208 4.296103 14 C 4.611632 5.898665 2.477255 10.047355 5.729752 15 C 5.740775 6.933428 3.180358 10.373125 6.783884 16 C 4.716219 6.434475 1.300156 8.886153 5.985915 17 C 6.047277 8.056256 2.302716 7.749959 7.359844 18 C 5.244095 7.367344 1.381575 6.857868 6.545371 19 C 8.212037 10.349564 6.489082 1.157180 9.059024 20 C 5.617431 7.852245 2.467263 5.384277 6.834007 21 C 6.519616 8.768003 3.729678 4.825832 7.691150 22 C 7.235632 9.480694 4.874556 3.504870 8.297453 23 C 7.158505 9.363059 5.087008 2.591483 8.126853 24 C 6.343805 8.507810 4.253808 3.506636 7.315483 25 C 5.520899 7.713462 2.875412 4.828101 6.628079 26 C 4.036661 4.379922 4.430531 11.347589 4.669420 27 C 4.412776 4.486463 5.193966 11.529004 4.795593 28 C 5.497115 5.065806 6.539952 12.845608 5.645966 29 C 6.187030 5.527423 7.208930 13.926421 6.320153 30 C 5.925683 5.437311 6.684401 13.786360 6.224662 31 C 4.917558 4.882561 5.358350 12.561312 5.447625 32 H 2.097936 2.150607 6.340511 9.595697 1.080922 33 H 3.229944 2.145013 6.156721 12.250632 3.146001 34 H 3.225614 5.004207 1.936110 8.158020 4.360065 35 H 5.091035 6.137953 3.317047 10.938853 6.149105 36 H 6.920437 8.950626 3.344905 7.700853 8.217601 37 H 6.888150 9.090822 4.065634 5.629528 8.084621 38 H 8.062810 10.287434 5.831196 3.485584 9.092054 39 H 6.602452 8.653049 4.894031 3.488953 7.453307 40 H 5.116657 7.203916 2.530378 5.641518 6.201852 41 H 4.204322 4.547528 4.946229 10.732393 4.596314 42 H 7.133412 6.252678 8.281698 14.929370 7.145011 43 H 6.718456 6.108101 7.438956 14.691259 6.991599 44 H 3.263188 3.959255 4.078601 10.952996 4.120611 45 H 2.518830 4.181065 2.755411 9.197161 3.744993 46 H 5.634518 6.954919 3.005709 9.655947 6.660069 47 H 6.637031 7.922927 3.472504 10.548005 7.742512 48 H 6.093258 6.951981 4.187384 11.338391 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799586 2.545371 1.563388 0.000000 15 C 5.894679 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976359 2.526767 1.506824 2.481731 17 C 7.235568 4.807730 4.826255 3.916739 4.666118 18 C 6.679396 4.390977 4.277582 3.673321 4.351211 19 C 10.347837 8.952921 8.929077 8.921610 9.276497 20 C 7.381902 5.363309 5.288544 4.937792 5.488796 21 C 8.360671 6.397239 6.525871 6.143970 6.774991 22 C 9.231960 7.472129 7.590699 7.341195 7.891812 23 C 9.231164 7.661801 7.625734 7.539915 7.941488 24 C 8.353634 6.824214 6.600970 6.600313 6.883942 25 C 7.386286 5.631992 5.349020 5.240462 5.573491 26 C 3.311763 2.515200 1.525465 2.537185 2.999012 27 C 3.726342 3.582283 2.535855 3.621215 3.663820 28 C 4.387820 4.717548 3.805883 4.764233 4.654451 29 C 4.697794 5.074803 4.347837 5.118542 5.095040 30 C 4.370284 4.385463 3.844169 4.417124 4.637819 31 C 3.680523 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461068 5.222078 6.632727 7.633726 33 H 1.080404 2.863028 3.589608 4.877039 5.918824 34 H 4.372590 2.656772 1.930887 2.491872 3.088189 35 H 4.918781 2.740788 2.164122 1.091901 2.153851 36 H 8.159093 5.768781 5.885691 4.952571 5.662809 37 H 8.603230 6.548573 6.813754 6.306276 7.047982 38 H 10.065352 8.330674 8.550110 8.270616 8.869497 39 H 8.601532 7.280921 6.943134 7.076743 7.226793 40 H 6.842912 5.149018 4.636404 4.618224 4.802228 41 H 4.011826 3.827207 2.732014 3.865218 3.817214 42 H 5.528073 6.121647 5.430623 6.168661 6.058341 43 H 5.016731 5.061873 4.689567 5.088413 5.348851 44 H 2.727290 1.089852 2.184439 2.817567 4.228837 45 H 3.299552 1.089373 2.176968 2.735076 4.180677 46 H 6.067395 4.219745 2.781301 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883343 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738254 6.606430 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452171 2.418935 23 C 6.320395 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933465 3.763014 2.452833 2.418637 25 C 4.159884 3.753799 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764733 10.297668 6.772063 27 C 4.878536 7.245945 6.567119 10.543401 7.385561 28 C 6.128155 8.532914 7.915702 11.880038 8.763034 29 C 6.575906 8.988718 8.556736 12.921611 9.554516 30 C 5.869212 8.216297 7.963633 12.731312 9.095976 31 C 4.530113 6.858604 6.612026 11.486148 7.766585 32 H 6.769384 7.957463 7.055202 8.848923 7.132039 33 H 5.741947 7.651895 7.229650 11.266974 8.081211 34 H 2.453668 4.203955 3.189460 7.101986 3.792249 35 H 2.120113 4.265581 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204632 6.597064 2.932288 37 H 4.821014 2.742555 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671891 3.401658 39 H 6.183452 5.870697 4.631868 2.673201 3.401298 40 H 3.782031 4.021505 2.685943 4.591381 2.147494 41 H 4.901566 7.150109 6.297522 9.789708 6.929747 42 H 7.639268 10.054105 9.632430 13.940117 10.624539 43 H 6.509125 8.770628 8.658552 13.618181 9.865807 44 H 3.392233 5.164221 5.014754 9.866634 6.127706 45 H 2.565415 3.951419 3.545405 8.112961 4.480149 46 H 2.769609 4.794702 4.199914 8.596307 5.102745 47 H 2.685562 4.465659 4.390918 9.442399 5.585115 48 H 3.436812 5.699344 5.407594 10.257400 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036384 9.076662 9.033575 7.932800 6.724842 27 C 8.709850 9.618324 9.377308 8.163380 7.079407 28 C 10.089985 11.000031 10.736927 9.502260 8.441029 29 C 10.843778 11.852806 11.716158 10.537004 9.395267 30 C 10.318860 11.426583 11.451794 10.367503 9.138383 31 C 8.964731 10.094992 10.179223 9.145876 7.886350 32 H 7.897508 8.335229 8.060461 7.304367 6.809314 33 H 9.087433 10.043629 10.099960 9.205164 8.157537 34 H 5.115448 6.004620 5.847289 4.733875 3.548340 35 H 6.797510 8.066113 8.394967 7.543248 6.170644 36 H 2.929039 4.246054 5.260265 5.270395 4.274553 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272953 9.067178 8.694525 7.427790 6.444711 42 H 11.920654 12.919031 12.754164 11.554673 10.434265 43 H 11.041189 12.201019 12.310001 11.272550 10.010963 44 H 7.082586 8.235375 8.546630 7.776948 6.547563 45 H 5.411754 6.506769 6.803271 6.090326 4.907073 46 H 6.456046 7.444766 7.324434 6.170477 4.939472 47 H 6.779985 7.937466 8.092188 7.129638 5.816527 48 H 7.837405 8.941968 8.944466 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640692 5.631297 6.456324 7.219615 7.227909 33 H 3.152481 3.657990 4.063030 4.065628 3.606329 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308857 8.321401 9.603040 10.028556 9.212129 37 H 8.334604 9.148322 10.513951 11.153627 10.504628 38 H 10.052091 10.639364 12.022738 12.845418 12.372748 39 H 8.157792 8.204734 9.491532 10.619061 10.590758 40 H 5.910567 6.148755 7.488555 8.492666 8.328204 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980718 4.912095 4.966468 4.032627 45 H 3.460641 4.489144 5.708232 6.127468 5.420820 46 H 3.319629 3.649807 4.730409 5.436798 5.220576 47 H 4.009145 4.725443 5.636452 5.960563 5.409213 48 H 2.672755 3.194925 3.929413 4.240297 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486603 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990299 4.953283 0.000000 35 H 2.825546 7.126418 4.792968 3.492463 0.000000 36 H 7.857266 8.765664 8.580896 5.244051 5.209955 37 H 9.128930 8.357926 9.264552 5.643327 6.806749 38 H 11.025897 9.087012 10.880662 7.026830 8.932864 39 H 9.444526 7.352925 9.478006 5.018035 8.082232 40 H 7.134428 6.451072 7.575031 2.764792 5.631663 41 H 3.363251 5.289472 4.212865 3.180145 4.519883 42 H 3.383837 8.000979 4.830029 6.932881 6.050259 43 H 2.132238 8.015230 4.114577 6.555060 4.560112 44 H 2.794206 5.157316 2.689434 3.641591 2.568130 45 H 4.096455 4.594614 3.789568 2.556018 3.026347 46 H 4.243850 7.403123 6.244638 2.663185 3.059891 47 H 4.431888 8.588536 6.842327 3.894747 2.516294 48 H 3.073293 7.889850 5.746775 3.763161 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316832 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282014 4.950821 4.296449 0.000000 40 H 4.743451 4.291362 4.950474 2.471199 0.000000 41 H 8.226056 8.822745 10.110516 7.366459 5.468173 42 H 11.089901 12.235943 13.916785 11.595896 9.511495 43 H 9.717335 11.142957 13.115224 11.548822 9.243364 44 H 6.059908 7.092717 9.040036 8.291484 6.109606 45 H 4.859902 5.513325 7.323144 6.660725 4.598842 46 H 5.802619 6.887159 8.469305 6.397158 4.059741 47 H 5.352951 6.961970 8.866396 7.548789 5.158595 48 H 6.692618 8.111360 9.929696 8.104551 5.718479 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471061 5.965364 4.506805 0.000000 45 H 4.571997 7.185126 6.065804 1.770809 0.000000 46 H 3.491027 6.391108 6.054257 4.763604 4.407403 47 H 4.894168 6.874341 5.987937 4.915782 4.826604 48 H 3.557148 5.135891 4.550706 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802585384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000114 0.000000087 -0.000000095 2 9 0.000000215 0.000000618 0.000000331 3 9 0.000000145 0.000000690 0.000000203 4 8 0.000000101 0.000000111 0.000000004 5 7 0.000000116 0.000000293 0.000000399 6 7 0.000000496 -0.000000534 0.000000574 7 7 -0.000000096 -0.000000097 0.000000793 8 7 -0.000000019 -0.000000051 -0.000000187 9 7 -0.000000510 -0.000001286 -0.000000608 10 6 0.000000278 -0.000000137 0.000000450 11 6 0.000000693 0.000000196 0.000000279 12 6 0.000000026 0.000000027 0.000000287 13 6 0.000000118 0.000000086 0.000000150 14 6 -0.000000027 0.000000377 -0.000000081 15 6 -0.000000098 0.000000436 -0.000000263 16 6 -0.000000073 0.000000064 -0.000000167 17 6 -0.000000153 -0.000000231 -0.000000298 18 6 -0.000000213 -0.000000282 -0.000000143 19 6 -0.000000253 -0.000001202 -0.000000409 20 6 -0.000000266 -0.000000466 -0.000000342 21 6 -0.000000299 -0.000000632 -0.000000355 22 6 -0.000000556 -0.000000824 -0.000000345 23 6 -0.000000314 -0.000000925 -0.000000477 24 6 -0.000000262 -0.000000679 -0.000000618 25 6 -0.000000286 -0.000000488 -0.000000427 26 6 0.000000065 0.000000457 0.000000159 27 6 0.000000184 0.000000456 0.000000108 28 6 0.000000231 0.000000672 0.000000113 29 6 0.000000219 0.000000832 0.000000368 30 6 0.000000292 0.000000807 0.000000340 31 6 0.000000197 0.000000678 0.000000151 32 1 0.000000251 -0.000000443 0.000000591 33 1 0.000000405 0.000000219 0.000000749 34 1 -0.000000052 0.000000003 -0.000000102 35 1 0.000000069 0.000000406 0.000000042 36 1 -0.000000196 -0.000000271 -0.000000315 37 1 -0.000000212 -0.000000725 -0.000000296 38 1 -0.000000369 -0.000001072 -0.000000384 39 1 -0.000000304 -0.000000701 -0.000000498 40 1 -0.000000207 -0.000000324 -0.000000345 41 1 0.000000081 0.000000327 0.000000077 42 1 0.000000319 0.000000980 0.000000367 43 1 0.000000359 0.000000934 0.000000441 44 1 0.000000217 0.000000259 0.000000380 45 1 0.000000071 -0.000000136 0.000000280 46 1 -0.000000114 0.000000348 -0.000000319 47 1 -0.000000115 0.000000520 -0.000000356 48 1 -0.000000038 0.000000621 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000421 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 0.000000079 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= -3.64D-12 DEPred=-4.20D-12 R= 8.66D-01 Trust test= 8.66D-01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.01278933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 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A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 -0.00000 0.00000 -0.00001 -0.00001 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 D9 3.11610 0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13595 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-0.00000 -0.00000 3.14148 D30 0.91502 0.00000 0.00000 0.00001 0.00001 0.91503 D31 3.03145 0.00000 0.00000 0.00001 0.00001 3.03147 D32 -1.13342 0.00000 0.00000 0.00001 0.00001 -1.13341 D33 3.04278 -0.00000 0.00000 0.00001 0.00001 3.04279 D34 -1.12397 0.00000 0.00000 0.00001 0.00001 -1.12396 D35 0.99434 -0.00000 0.00000 0.00001 0.00001 0.99435 D36 -1.14985 -0.00000 0.00000 0.00001 0.00001 -1.14984 D37 0.96658 0.00000 0.00000 0.00001 0.00001 0.96659 D38 3.08489 -0.00000 0.00000 0.00001 0.00001 3.08490 D39 -1.04973 0.00000 0.00000 0.00000 0.00000 -1.04973 D40 1.08010 0.00000 0.00000 0.00000 0.00000 1.08011 D41 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D42 3.12194 0.00000 0.00000 0.00000 0.00000 3.12195 D43 -1.03140 0.00000 0.00000 0.00000 0.00000 -1.03140 D44 1.03382 0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 -0.00000 0.00000 0.00000 0.00000 1.01217 D46 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D47 -1.07596 0.00000 0.00000 0.00000 0.00000 -1.07596 D48 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01254 D49 -3.13730 0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06556 -0.00000 0.00000 0.00000 0.00000 2.06556 D51 -1.05919 -0.00000 0.00000 0.00000 0.00000 -1.05919 D52 -2.10837 0.00000 0.00000 0.00000 0.00000 -2.10836 D53 1.05006 0.00000 0.00000 0.00000 0.00000 1.05006 D54 1.00148 0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 0.00000 0.00000 0.00000 0.00000 3.09619 D56 -1.09543 0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 -0.00000 0.00000 -0.00000 -0.00000 -1.14260 D58 0.95212 -0.00000 0.00000 -0.00000 -0.00000 0.95212 D59 3.04368 -0.00000 0.00000 -0.00000 -0.00000 3.04367 D60 3.07801 0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98110 0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38357 0.00000 0.00000 0.00001 0.00001 2.38358 D64 -0.78872 0.00000 0.00000 0.00001 0.00001 -0.78871 D65 -1.74736 0.00000 0.00000 0.00001 0.00001 -1.74735 D66 1.36353 0.00000 0.00000 0.00001 0.00001 1.36354 D67 0.32282 0.00000 0.00000 0.00001 0.00001 0.32284 D68 -2.84947 0.00000 0.00000 0.00001 0.00001 -2.84946 D69 -0.01237 -0.00000 0.00000 0.00000 0.00000 -0.01237 D70 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D71 3.10626 0.00000 0.00000 0.00000 0.00000 3.10626 D72 -0.02157 0.00000 0.00000 0.00000 0.00000 -0.02157 D73 2.84606 0.00000 0.00000 0.00004 0.00004 2.84610 D74 -0.29788 0.00000 0.00000 0.00003 0.00003 -0.29785 D75 -0.30999 0.00000 0.00000 0.00004 0.00004 -0.30995 D76 2.82926 0.00000 0.00000 0.00004 0.00004 2.82929 D77 3.12836 -0.00000 0.00000 -0.00000 -0.00000 3.12836 D78 -0.03136 0.00000 0.00000 0.00000 0.00000 -0.03136 D79 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D81 -3.13152 -0.00000 0.00000 0.00000 0.00000 -3.13152 D82 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D83 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13463 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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 0.000031 0.000004 NO Predicted change in Energy=-2.624812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927264 6.670276 2 9 0 -1.999780 10.813989 2.821649 3 9 0 2.357987 9.390873 -0.063535 4 8 0 1.085914 8.421954 4.459200 5 7 0 1.126919 11.192014 5.092785 6 7 0 2.131409 10.913704 5.954332 7 7 0 2.718897 12.602317 4.576992 8 7 0 -0.490006 7.382034 6.489535 9 7 0 3.765240 4.253750 11.995098 10 6 0 3.058266 11.782581 5.605675 11 6 0 1.499049 12.197949 4.282328 12 6 0 -0.103088 10.428069 5.111498 13 6 0 -0.055680 9.191850 4.174609 14 6 0 -1.349052 8.335754 4.370749 15 6 0 -1.361814 7.112865 3.442863 16 6 0 -1.474881 7.878244 5.800913 17 6 0 -2.192347 7.232035 8.032920 18 6 0 -0.872891 7.015629 7.765426 19 6 0 2.983645 4.723220 11.282517 20 6 0 0.122259 6.433584 8.683382 21 6 0 -0.113967 6.374930 10.060931 22 6 0 0.817839 5.813050 10.915501 23 6 0 2.013633 5.304229 10.400059 24 6 0 2.264817 5.365320 9.026993 25 6 0 1.323984 5.926371 8.180235 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173754 9.302385 1.959471 28 6 0 1.274972 9.743791 0.651901 29 6 0 0.308093 10.531844 0.054442 30 6 0 -0.803973 10.887749 0.806876 31 6 0 -0.902304 10.445331 2.112534 32 1 0 4.010770 11.832266 6.114261 33 1 0 0.857124 12.599594 3.511687 34 1 0 0.928660 7.988715 5.319974 35 1 0 -2.207870 8.968110 4.136642 36 1 0 -2.742472 7.007117 8.933758 37 1 0 -1.027079 6.786640 10.475323 38 1 0 0.628455 5.773520 11.981770 39 1 0 3.192752 4.971409 8.629088 40 1 0 1.513673 5.968939 7.115005 41 1 0 1.952164 8.688734 2.391539 42 1 0 0.426747 10.856162 -0.972137 43 1 0 -1.595481 11.502512 0.395469 44 1 0 -0.928332 11.083135 4.832858 45 1 0 -0.246544 10.104536 6.141780 46 1 0 -0.475967 6.499782 3.616251 47 1 0 -2.249460 6.504247 3.627345 48 1 0 -1.371532 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909011 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651219 4.233782 4.797093 0.000000 5 N 5.475596 3.882939 5.598863 2.841891 0.000000 6 N 5.959734 5.185592 6.211688 3.088252 1.352301 7 N 7.659724 5.342776 5.654920 4.489537 2.188467 8 N 2.551626 5.245105 7.422211 2.772583 4.368215 9 N 9.343158 12.665874 13.182603 9.019007 10.136181 10 C 7.239535 5.854297 6.192786 4.061821 2.083728 11 C 6.630863 4.036178 5.244423 3.802645 1.344332 12 C 4.115608 2.998296 5.823540 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699390 3.806734 5.596522 2.956015 5.055244 16 C 1.735502 4.215463 7.167333 2.941681 4.272222 17 C 1.718857 6.326517 9.535130 4.993433 5.945028 18 C 2.540488 6.335483 8.796191 4.092163 5.346442 19 C 8.188875 11.555011 12.284597 7.989973 9.143604 20 C 3.985441 7.619115 9.500136 4.767175 6.045195 21 C 4.700883 8.698778 10.849483 6.083537 7.030404 22 C 6.073393 9.922641 11.649554 6.968649 7.933020 23 C 6.759393 10.192999 11.238595 6.773085 7.976178 24 C 6.291683 9.294142 9.942407 5.621171 7.122020 25 C 4.977409 7.978137 9.001760 4.486727 6.107224 26 C 5.270903 2.370839 3.620097 2.358620 3.018027 27 C 6.426838 3.619339 2.345802 2.651701 3.659310 28 C 7.588975 4.071502 1.345110 4.034665 4.673406 29 C 7.831939 3.614321 2.348999 4.945557 5.146961 30 C 6.918253 2.344078 3.605030 4.794923 4.710620 31 C 5.604861 1.357647 4.059144 3.681562 3.682008 32 H 8.023408 6.928556 6.845235 4.787927 3.125689 33 H 6.819182 3.438959 5.032961 4.289849 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217460 35 H 2.844802 2.275913 6.218300 3.354302 4.120774 36 H 2.454510 7.238905 10.613588 6.056400 6.873036 37 H 4.424729 8.703126 11.371377 6.582760 7.281397 38 H 6.770795 10.780620 12.695113 7.988275 8.778762 39 H 7.115422 9.737786 9.787246 5.808012 7.447754 40 H 4.918458 7.365580 7.997120 3.640544 5.614220 41 H 6.570813 4.507722 2.585552 2.257605 3.774145 42 H 8.863665 4.503623 2.588884 5.988263 6.114436 43 H 7.352674 2.554187 4.505509 5.761391 5.438074 44 H 4.186781 2.294647 6.135006 3.358376 2.074482 45 H 3.531360 3.821051 6.767482 2.727196 2.041911 46 H 4.197098 4.643897 5.470880 2.616253 5.173629 47 H 3.436927 4.391510 6.571436 3.936280 5.960085 48 H 4.593327 3.476461 4.882472 3.361001 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430683 6.419208 0.000000 9 N 9.138668 11.217028 7.629187 0.000000 10 C 1.317411 1.358429 5.721560 9.899891 0.000000 11 C 2.201082 1.318472 5.658723 11.301892 2.086848 12 C 2.437045 3.602312 3.365564 10.023479 3.474633 13 C 3.303870 4.414915 2.970346 10.007213 4.296102 14 C 4.611634 5.898669 2.477256 10.047360 5.729756 15 C 5.740771 6.933436 3.180364 10.373136 6.783886 16 C 4.716236 6.434487 1.300156 8.886155 5.985932 17 C 6.047320 8.056282 2.302716 7.749960 7.359885 18 C 5.244127 7.367370 1.381575 6.857869 6.545407 19 C 8.212061 10.349605 6.489084 1.157180 9.059065 20 C 5.617461 7.852276 2.467263 5.384278 6.834046 21 C 6.519689 8.768071 3.729682 4.825832 7.691233 22 C 7.235699 9.480763 4.874561 3.504870 8.297534 23 C 7.158531 9.363097 5.087010 2.591483 8.126894 24 C 6.343785 8.507810 4.253807 3.506637 7.315477 25 C 5.520876 7.713456 2.875409 4.828102 6.628068 26 C 4.036641 4.379920 4.430533 11.347599 4.669405 27 C 4.412750 4.486473 5.193970 11.529021 4.795577 28 C 5.497086 5.065810 6.539956 12.845626 5.645944 29 C 6.187003 5.527413 7.208932 13.926436 6.320126 30 C 5.925660 5.437291 6.684402 13.786369 6.224636 31 C 4.917540 4.882544 5.358350 12.561318 5.447604 32 H 2.097935 2.150607 6.340535 9.595752 1.080922 33 H 3.229944 2.145012 6.156726 12.250654 3.146001 34 H 3.225613 5.004228 1.936116 8.158029 4.360076 35 H 5.091038 6.137947 3.317047 10.938855 6.149105 36 H 6.920486 8.950655 3.344906 7.700854 8.217649 37 H 6.888255 9.090915 4.065642 5.629527 8.084735 38 H 8.062901 10.287524 5.831202 3.485584 9.092160 39 H 6.602397 8.653022 4.894028 3.488954 7.453266 40 H 5.116586 7.203872 2.530371 5.641519 6.201796 41 H 4.204297 4.547551 4.946234 10.732413 4.596305 42 H 7.133383 6.252667 8.281700 14.929387 7.144981 43 H 6.718434 6.108074 7.438955 14.691265 6.991570 44 H 3.263192 3.959250 4.078585 10.952981 4.120611 45 H 2.518839 4.181066 2.755399 9.197143 3.744998 46 H 5.634513 6.954935 3.005716 9.655961 6.660073 47 H 6.637032 7.922932 3.472509 10.548016 7.742516 48 H 6.093247 6.951983 4.187389 11.338403 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976359 2.526768 1.506824 2.481731 17 C 7.235582 4.807737 4.826260 3.916738 4.666113 18 C 6.679410 4.390977 4.277586 3.673322 4.351212 19 C 10.347862 8.952916 8.929082 8.921614 9.276507 20 C 7.381920 5.363306 5.288547 4.937794 5.488801 21 C 8.360720 6.397261 6.525889 6.143976 6.774990 22 C 9.232008 7.472146 7.590715 7.341201 7.891814 23 C 9.231187 7.661796 7.625738 7.539918 7.941497 24 C 8.353626 6.824185 6.600960 6.600314 6.883958 25 C 7.386273 5.631960 5.349007 5.240461 5.573506 26 C 3.311769 2.515201 1.525466 2.537184 2.999012 27 C 3.726362 3.582284 2.535855 3.621213 3.663817 28 C 4.387836 4.717551 3.805883 4.764231 4.654447 29 C 4.697798 5.074806 4.347838 5.118539 5.095037 30 C 4.370275 4.385466 3.844169 4.417123 4.637818 31 C 3.680513 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222075 6.632731 7.633726 33 H 1.080404 2.863027 3.589624 4.877041 5.918836 34 H 4.372609 2.656767 1.930886 2.491874 3.088192 35 H 4.918774 2.740789 2.164121 1.091901 2.153851 36 H 8.159108 5.768790 5.885696 4.952570 5.662802 37 H 8.603301 6.548617 6.813784 6.306286 7.047975 38 H 10.065418 8.330704 8.550134 8.270624 8.869495 39 H 8.601502 7.280875 6.943113 7.076741 7.226814 40 H 6.842868 5.148961 4.636373 4.618220 4.802252 41 H 4.011856 3.827208 2.732014 3.865216 3.817210 42 H 5.528076 6.121650 5.430623 6.168658 6.058337 43 H 5.016714 5.061876 4.689567 5.088411 5.348851 44 H 2.727283 1.089852 2.184439 2.817561 4.228834 45 H 3.299551 1.089373 2.176967 2.735080 4.180678 46 H 6.067410 4.219744 2.781301 2.168488 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764737 10.297676 6.772068 27 C 4.878537 7.245948 6.567124 10.543416 7.385569 28 C 6.128155 8.532916 7.915707 11.880054 8.763042 29 C 6.575905 8.988718 8.556738 12.921624 9.554521 30 C 5.869211 8.216297 7.963634 12.731320 9.095979 31 C 4.530112 6.858604 6.612027 11.486154 7.766588 32 H 6.769405 7.957515 7.055246 8.848977 7.132088 33 H 5.741946 7.651896 7.229655 11.266994 8.081221 34 H 2.453673 4.203965 3.189469 7.101995 3.792258 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067307 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401298 40 H 3.782029 4.021513 2.685944 4.591381 2.147494 41 H 4.901567 7.150113 6.297530 9.789726 6.929758 42 H 7.639267 10.054104 9.632433 13.940131 10.624545 43 H 6.509123 8.770626 8.658552 13.618186 9.865808 44 H 3.392222 5.164213 5.014742 9.866619 6.127691 45 H 2.565419 3.951432 3.545403 8.112944 4.480139 46 H 2.769609 4.794697 4.199916 8.596320 5.102751 47 H 2.685561 4.465650 4.390918 9.442409 5.585118 48 H 3.436812 5.699339 5.407596 10.257411 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076680 9.033583 7.932794 6.724833 27 C 8.709872 9.618347 9.377322 8.163379 7.079403 28 C 10.090006 11.000054 10.736941 9.502261 8.441026 29 C 10.843796 11.852826 11.716169 10.537002 9.395262 30 C 10.318875 11.426598 11.451801 10.367498 9.138375 31 C 8.964745 10.095006 10.179228 9.145868 7.886340 32 H 7.897607 8.335328 8.060514 7.304366 6.809308 33 H 9.087467 10.043664 10.099976 9.205157 8.157525 34 H 5.115471 6.004641 5.847297 4.733868 3.548329 35 H 6.797515 8.066117 8.394968 7.543245 6.170641 36 H 2.929030 4.246047 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272978 9.067204 8.694541 7.427792 6.444709 42 H 11.920672 12.919051 12.754176 11.554673 10.434261 43 H 11.041202 12.201031 12.310005 11.272543 10.010955 44 H 7.082593 8.235378 8.546615 7.776913 6.547524 45 H 5.411773 6.506780 6.803255 6.090284 4.907028 46 H 6.456046 7.444769 7.324445 6.170497 4.939492 47 H 6.779976 7.937461 8.092196 7.129659 5.816549 48 H 7.837405 8.941971 8.944476 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640673 5.631273 6.456291 7.219579 7.227876 33 H 3.152504 3.658035 4.063076 4.065658 3.606337 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760879 4.035740 4.987513 5.043778 4.091855 36 H 7.308860 8.321404 9.603041 10.028555 9.212127 37 H 8.334633 9.148353 10.513981 11.153654 10.504652 38 H 10.052116 10.639394 12.022769 12.845444 12.372770 39 H 8.157777 8.204724 9.491524 10.619052 10.590745 40 H 5.910543 6.148734 7.488538 8.492649 8.328185 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912107 4.966481 4.032639 45 H 3.460641 4.489142 5.708232 6.127471 5.420825 46 H 3.319630 3.649806 4.730407 5.436797 5.220577 47 H 4.009144 4.725439 5.636447 5.960558 5.409211 48 H 2.672754 3.194920 3.929408 4.240293 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486579 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990309 4.953305 0.000000 35 H 2.825544 7.126419 4.792957 3.492464 0.000000 36 H 7.857266 8.765724 8.580894 5.244061 5.209953 37 H 9.128955 8.358058 9.264603 5.643360 6.806757 38 H 11.025918 9.087141 10.880711 7.026858 8.932870 39 H 9.444511 7.352882 9.477983 5.018016 8.082228 40 H 7.134406 6.451014 7.574994 2.764755 5.631656 41 H 3.363251 5.289453 4.212917 3.180145 4.519880 42 H 3.383837 8.000940 4.830058 6.932881 6.050254 43 H 2.132238 8.015196 4.114569 6.555060 4.560109 44 H 2.794215 5.157317 2.689423 3.641584 2.568125 45 H 4.096460 4.594620 3.789563 2.556006 3.026357 46 H 4.243852 7.403125 6.244660 2.663188 3.059891 47 H 4.431887 8.588540 6.842332 3.894750 2.516294 48 H 3.073294 7.889841 5.746788 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709065 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822778 10.110549 7.366450 5.468153 42 H 11.089899 12.235970 13.916812 11.595889 9.511479 43 H 9.717332 11.142979 13.115243 11.548808 9.243346 44 H 6.059902 7.092744 9.040052 8.291435 6.109548 45 H 4.859918 5.513371 7.323169 6.660665 4.598771 46 H 5.802613 6.887153 8.469304 6.397184 4.059772 47 H 5.352939 6.961950 8.866384 7.548820 5.158633 48 H 6.692611 8.111357 9.929697 8.104570 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965377 4.506816 0.000000 45 H 4.571993 7.185129 6.065810 1.770809 0.000000 46 H 3.491025 6.391107 6.054259 4.763601 4.407400 47 H 4.894164 6.874336 5.987935 4.915777 4.826607 48 H 3.557142 5.135886 4.550707 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793709991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000024 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3040 2473. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000040 0.000000110 -0.000000210 2 9 0.000000263 0.000000591 0.000000287 3 9 0.000000266 0.000000680 0.000000100 4 8 -0.000000013 0.000000073 -0.000000007 5 7 0.000000501 -0.000000326 0.000000472 6 7 -0.000000281 0.000000263 0.000000223 7 7 0.000000961 0.000000068 0.000000370 8 7 -0.000000290 -0.000000050 -0.000000229 9 7 -0.000000570 -0.000001226 -0.000000718 10 6 0.000000168 -0.000000505 0.000000787 11 6 -0.000000253 -0.000000198 0.000001095 12 6 0.000000358 0.000000018 0.000000205 13 6 -0.000000039 0.000000591 -0.000000049 14 6 0.000000059 0.000000264 0.000000029 15 6 -0.000000053 0.000000481 -0.000000225 16 6 0.000000092 -0.000000016 -0.000000096 17 6 -0.000000174 -0.000000246 -0.000000245 18 6 -0.000000047 -0.000000214 -0.000000314 19 6 -0.000000186 -0.000001265 -0.000000290 20 6 -0.000000194 -0.000000518 -0.000000354 21 6 -0.000000206 -0.000000642 -0.000000395 22 6 -0.000000242 -0.000000874 -0.000000425 23 6 -0.000000550 -0.000000791 -0.000000582 24 6 -0.000000399 -0.000000734 -0.000000492 25 6 -0.000000352 -0.000000544 -0.000000340 26 6 0.000000175 0.000000385 0.000000203 27 6 0.000000040 0.000000510 0.000000212 28 6 0.000000063 0.000000648 0.000000398 29 6 0.000000355 0.000000870 0.000000204 30 6 0.000000245 0.000000808 0.000000349 31 6 0.000000326 0.000000496 0.000000471 32 1 0.000000305 -0.000000327 0.000000575 33 1 0.000000346 0.000000327 0.000000495 34 1 -0.000000018 -0.000000075 -0.000000043 35 1 0.000000048 0.000000428 0.000000004 36 1 -0.000000198 -0.000000282 -0.000000246 37 1 -0.000000252 -0.000000587 -0.000000267 38 1 -0.000000312 -0.000000990 -0.000000416 39 1 -0.000000362 -0.000000774 -0.000000487 40 1 -0.000000256 -0.000000377 -0.000000380 41 1 0.000000061 0.000000374 0.000000010 42 1 0.000000290 0.000000996 0.000000352 43 1 0.000000310 0.000000955 0.000000389 44 1 0.000000260 0.000000215 0.000000343 45 1 0.000000160 -0.000000004 0.000000131 46 1 -0.000000170 0.000000364 -0.000000339 47 1 -0.000000161 0.000000451 -0.000000366 48 1 -0.000000034 0.000000596 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000110 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 9.09D-12 DEPred=-2.62D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.31455579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Quartic linear search produced a step of -0.52960. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 -0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 -0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 -0.00000 0.00000 2.11015 A44 2.24454 0.00000 -0.00000 0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 0.00000 -0.00000 2.10776 A52 2.09761 0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 -0.00000 0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 -0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 -0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 0.00000 1.25201 D6 -0.85722 0.00000 0.00000 -0.00000 0.00000 -0.85721 D7 -2.95498 -0.00000 0.00000 -0.00000 0.00000 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.073805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670278 2 9 0 -1.999785 10.813981 2.821641 3 9 0 2.357995 9.390880 -0.063528 4 8 0 1.085912 8.421960 4.459203 5 7 0 1.126911 11.192015 5.092792 6 7 0 2.131387 10.913711 5.954356 7 7 0 2.718901 12.602307 4.577006 8 7 0 -0.490007 7.382032 6.489532 9 7 0 3.765247 4.253748 11.995087 10 6 0 3.058252 11.782580 5.605702 11 6 0 1.499055 12.197941 4.282330 12 6 0 -0.103098 10.428072 5.111495 13 6 0 -0.055684 9.191852 4.174608 14 6 0 -1.349054 8.335753 4.370747 15 6 0 -1.361812 7.112863 3.442862 16 6 0 -1.474882 7.878243 5.800911 17 6 0 -2.192344 7.232040 8.032921 18 6 0 -0.872890 7.015630 7.765424 19 6 0 2.983651 4.723219 11.282508 20 6 0 0.122262 6.433585 8.683378 21 6 0 -0.113952 6.374953 10.060931 22 6 0 0.817856 5.813073 10.915499 23 6 0 2.013637 5.304229 10.400051 24 6 0 2.264808 5.365297 9.026982 25 6 0 1.323974 5.926349 8.180227 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173757 9.302388 1.959474 28 6 0 1.274977 9.743794 0.651904 29 6 0 0.308097 10.531843 0.054441 30 6 0 -0.803973 10.887744 0.806872 31 6 0 -0.902306 10.445327 2.112530 32 1 0 4.010750 11.832268 6.114301 33 1 0 0.857142 12.599580 3.511677 34 1 0 0.928656 7.988718 5.319977 35 1 0 -2.207873 8.968106 4.136639 36 1 0 -2.742468 7.007124 8.933761 37 1 0 -1.027054 6.786682 10.475325 38 1 0 0.628483 5.773560 11.981770 39 1 0 3.192734 4.971367 8.629073 40 1 0 1.513653 5.968901 7.114994 41 1 0 1.952167 8.688741 2.391545 42 1 0 0.426753 10.856162 -0.972137 43 1 0 -1.595482 11.502505 0.395462 44 1 0 -0.928338 11.083139 4.832847 45 1 0 -0.246563 10.104542 6.141776 46 1 0 -0.475964 6.499782 3.616250 47 1 0 -2.249456 6.504242 3.627344 48 1 0 -1.371529 7.421339 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909010 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475586 3.882946 5.598865 2.841887 0.000000 6 N 5.959714 5.185599 6.211706 3.088256 1.352301 7 N 7.659715 5.342791 5.654915 4.489525 2.188467 8 N 2.551626 5.245106 7.422209 2.772581 4.368212 9 N 9.343158 12.665874 13.182590 9.019001 10.136175 10 C 7.239517 5.854309 6.192799 4.061817 2.083728 11 C 6.630859 4.036191 5.244411 3.802632 1.344331 12 C 4.115602 2.998296 5.823539 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875228 2.438096 3.848374 15 C 3.699394 3.806731 5.596525 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272218 17 C 1.718857 6.326518 9.535128 4.993429 5.945016 18 C 2.540487 6.335484 8.796188 4.092159 5.346434 19 C 8.188875 11.555011 12.284585 7.989968 9.143598 20 C 3.985441 7.619116 9.500130 4.767170 6.045187 21 C 4.700884 8.698773 10.849470 6.083524 7.030379 22 C 6.073393 9.922637 11.649539 6.968637 7.932998 23 C 6.759393 10.192999 11.238585 6.773079 7.976171 24 C 6.291682 9.294148 9.942403 5.621174 7.122029 25 C 4.977407 7.978143 9.001759 4.486732 6.107235 26 C 5.270902 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034665 4.673409 29 C 7.831941 3.614321 2.348999 4.945557 5.146966 30 C 6.918254 2.344078 3.605030 4.794922 4.710627 31 C 5.604861 1.357647 4.059144 3.681562 3.682014 32 H 8.023386 6.928568 6.845256 4.787925 3.125689 33 H 6.819185 3.438975 5.032932 4.289832 2.133997 34 H 4.132130 4.774888 5.743796 0.976401 3.217456 35 H 2.844802 2.275912 6.218303 3.354302 4.120775 36 H 2.454511 7.238906 10.613587 6.056395 6.873023 37 H 4.424731 8.703116 11.371360 6.582741 7.281359 38 H 6.770797 10.780612 12.695094 7.988259 8.778730 39 H 7.115420 9.737796 9.787247 5.808021 7.447776 40 H 4.918454 7.365591 7.997126 3.640561 5.614249 41 H 6.570813 4.507722 2.585551 2.257606 3.774144 42 H 8.863667 4.503623 2.588884 5.988263 6.114441 43 H 7.352676 2.554187 4.505509 5.761390 5.438082 44 H 4.186783 2.294645 6.134999 3.358376 2.074482 45 H 3.531347 3.821046 6.767483 2.727200 2.041910 46 H 4.197102 4.643894 5.470881 2.616255 5.173628 47 H 3.436934 4.391508 6.571440 3.936281 5.960084 48 H 4.593331 3.476456 4.882477 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430674 6.419199 0.000000 9 N 9.138656 11.217005 7.629186 0.000000 10 C 1.317411 1.358429 5.721549 9.899868 0.000000 11 C 2.201082 1.318472 5.658718 11.301878 2.086848 12 C 2.437045 3.602312 3.365568 10.023483 3.474633 13 C 3.303873 4.414912 2.970346 10.007211 4.296103 14 C 4.611632 5.898668 2.477256 10.047358 5.729754 15 C 5.740774 6.933433 3.180361 10.373130 6.783885 16 C 4.716226 6.434480 1.300156 8.886154 5.985922 17 C 6.047296 8.056267 2.302716 7.749960 7.359862 18 C 5.244109 7.367355 1.381575 6.857869 6.545387 19 C 8.212048 10.349583 6.489083 1.157180 9.059043 20 C 5.617444 7.852258 2.467263 5.384278 6.834024 21 C 6.519649 8.768034 3.729680 4.825832 7.691188 22 C 7.235663 9.480726 4.874559 3.504871 8.297490 23 C 7.158517 9.363076 5.087009 2.591484 8.126871 24 C 6.343794 8.507808 4.253808 3.506637 7.315479 25 C 5.520887 7.713458 2.875411 4.828102 6.628072 26 C 4.036652 4.379922 4.430532 11.347594 4.669414 27 C 4.412765 4.486469 5.193968 11.529012 4.795587 28 C 5.497103 5.065810 6.539953 12.845616 5.645958 29 C 6.187019 5.527421 7.208930 13.926428 6.320142 30 C 5.925673 5.437304 6.684401 13.786364 6.224652 31 C 4.917551 4.882555 5.358350 12.561315 5.447616 32 H 2.097936 2.150607 6.340521 9.595722 1.080922 33 H 3.229944 2.145013 6.156723 12.250642 3.146001 34 H 3.225613 5.004216 1.936113 8.158024 4.360069 35 H 5.091036 6.137950 3.317047 10.938854 6.149105 36 H 6.920458 8.950639 3.344905 7.700854 8.217622 37 H 6.888198 9.090865 4.065638 5.629528 8.084674 38 H 8.062852 10.287476 5.831199 3.485584 9.092103 39 H 6.602425 8.653034 4.894029 3.488954 7.453286 40 H 5.116622 7.203893 2.530375 5.641519 6.201823 41 H 4.204311 4.547540 4.946231 10.732402 4.596311 42 H 7.133400 6.252676 8.281699 14.929378 7.145000 43 H 6.718447 6.108091 7.438955 14.691262 6.991587 44 H 3.263190 3.959252 4.078594 10.952991 4.120610 45 H 2.518834 4.181065 2.755405 9.197155 3.744995 46 H 5.634517 6.954927 3.005713 9.655954 6.660072 47 H 6.637031 7.922930 3.472506 10.548010 7.742514 48 H 6.093254 6.951983 4.187387 11.338397 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459870 2.976359 2.526767 1.506824 2.481731 17 C 7.235574 4.807734 4.826257 3.916739 4.666116 18 C 6.679402 4.390977 4.277584 3.673321 4.351212 19 C 10.347849 8.952920 8.929080 8.921612 9.276502 20 C 7.381909 5.363308 5.288545 4.937793 5.488798 21 C 8.360694 6.397250 6.525880 6.143973 6.774991 22 C 9.231983 7.472138 7.590707 7.341198 7.891813 23 C 9.231174 7.661799 7.625736 7.539916 7.941492 24 C 8.353630 6.824201 6.600965 6.600313 6.883950 25 C 7.386279 5.631977 5.349013 5.240462 5.573499 26 C 3.311767 2.515200 1.525465 2.537185 2.999012 27 C 3.726353 3.582283 2.535855 3.621214 3.663818 28 C 4.387829 4.717550 3.805883 4.764232 4.654449 29 C 4.697798 5.074804 4.347837 5.118541 5.095038 30 C 4.370282 4.385464 3.844169 4.417123 4.637818 31 C 3.680520 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222077 6.632729 7.633727 33 H 1.080404 2.863028 3.589616 4.877041 5.918830 34 H 4.372599 2.656770 1.930887 2.491873 3.088191 35 H 4.918778 2.740788 2.164122 1.091901 2.153851 36 H 8.159100 5.768785 5.885693 4.952571 5.662806 37 H 8.603263 6.548595 6.813768 6.306281 7.047979 38 H 10.065383 8.330689 8.550122 8.270620 8.869496 39 H 8.601517 7.280900 6.943124 7.076741 7.226803 40 H 6.842890 5.148990 4.636389 4.618222 4.802240 41 H 4.011841 3.827207 2.732014 3.865217 3.817213 42 H 5.528077 6.121648 5.430623 6.168660 6.058338 43 H 5.016726 5.061875 4.689567 5.088412 5.348850 44 H 2.727286 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764734 10.297672 6.772065 27 C 4.878536 7.245946 6.567121 10.543408 7.385564 28 C 6.128155 8.532915 7.915704 11.880045 8.763037 29 C 6.575905 8.988718 8.556737 12.921617 9.554518 30 C 5.869212 8.216297 7.963634 12.731316 9.095977 31 C 4.530113 6.858604 6.612027 11.486151 7.766586 32 H 6.769393 7.957486 7.055221 8.848947 7.132060 33 H 5.741947 7.651896 7.229652 11.266984 8.081216 34 H 2.453671 4.203959 3.189464 7.101990 3.792253 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671892 3.401659 39 H 6.183451 5.870699 4.631868 2.673202 3.401298 40 H 3.782030 4.021508 2.685943 4.591382 2.147494 41 H 4.901567 7.150111 6.297526 9.789716 6.929752 42 H 7.639267 10.054104 9.632431 13.940123 10.624542 43 H 6.509124 8.770627 8.658552 13.618184 9.865807 44 H 3.392229 5.164218 5.014749 9.866629 6.127700 45 H 2.565417 3.951425 3.545404 8.112955 4.480145 46 H 2.769609 4.794700 4.199915 8.596314 5.102748 47 H 2.685561 4.465654 4.390918 9.442404 5.585116 48 H 3.436812 5.699341 5.407595 10.257406 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036393 9.076670 9.033579 7.932796 6.724837 27 C 8.709860 9.618335 9.377314 8.163379 7.079404 28 C 10.089995 11.000042 10.736933 9.502260 8.441027 29 C 10.843786 11.852815 11.716163 10.537002 9.395263 30 C 10.318867 11.426590 11.451797 10.367500 9.138378 31 C 8.964738 10.094999 10.179225 9.145872 7.886344 32 H 7.897553 8.335274 8.060485 7.304364 6.809309 33 H 9.087449 10.043645 10.099967 9.205160 8.157531 34 H 5.115458 6.004630 5.847292 4.733871 3.548334 35 H 6.797512 8.066115 8.394967 7.543246 6.170642 36 H 2.929035 4.246051 5.260265 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272965 9.067190 8.694532 7.427790 6.444709 42 H 11.920662 12.919041 12.754170 11.554672 10.434262 43 H 11.041195 12.201025 12.310003 11.272546 10.010959 44 H 7.082591 8.235378 8.546624 7.776932 6.547545 45 H 5.411764 6.506775 6.803265 6.090307 4.907052 46 H 6.456047 7.444768 7.324440 6.170487 4.939482 47 H 6.779981 7.937464 8.092192 7.129648 5.816537 48 H 7.837405 8.941970 8.944471 7.836956 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640685 5.631288 6.456311 7.219601 7.227896 33 H 3.152493 3.658012 4.063053 4.065644 3.606335 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035742 4.987516 5.043780 4.091857 36 H 7.308858 8.321402 9.603040 10.028555 9.212128 37 H 8.334618 9.148337 10.513965 11.153640 10.504640 38 H 10.052103 10.639378 12.022753 12.845431 12.372759 39 H 8.157784 8.204728 9.491527 10.619056 10.590751 40 H 5.910555 6.148744 7.488546 8.492657 8.328194 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980722 4.912100 4.966474 4.032632 45 H 3.460641 4.489143 5.708232 6.127469 5.420822 46 H 3.319629 3.649806 4.730408 5.436796 5.220575 47 H 4.009144 4.725441 5.636450 5.960560 5.409212 48 H 2.672755 3.194923 3.929411 4.240294 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990303 4.953293 0.000000 35 H 2.825545 7.126418 4.792964 3.492463 0.000000 36 H 7.857266 8.765690 8.580895 5.244055 5.209954 37 H 9.128942 8.357986 9.264576 5.643342 6.806753 38 H 11.025907 9.087071 10.880685 7.026843 8.932867 39 H 9.444518 7.352903 9.477994 5.018025 8.082230 40 H 7.134416 6.451042 7.575012 2.764774 5.631659 41 H 3.363251 5.289464 4.212890 3.180145 4.519882 42 H 3.383837 8.000964 4.830045 6.932881 6.050257 43 H 2.132238 8.015216 4.114576 6.555060 4.560110 44 H 2.794210 5.157316 2.689428 3.641588 2.568127 45 H 4.096457 4.594617 3.789565 2.556013 3.026351 46 H 4.243850 7.403125 6.244649 2.663188 3.059891 47 H 4.431887 8.588538 6.842330 3.894749 2.516294 48 H 3.073292 7.889847 5.746782 3.763162 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709071 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822760 10.110532 7.366453 5.468162 42 H 11.089900 12.235956 13.916798 11.595892 9.511486 43 H 9.717334 11.142968 13.115234 11.548815 9.243354 44 H 6.059906 7.092732 9.040045 8.291461 6.109578 45 H 4.859909 5.513348 7.323157 6.660697 4.598808 46 H 5.802616 6.887156 8.469305 6.397170 4.059756 47 H 5.352945 6.961961 8.866390 7.548804 5.158613 48 H 6.692615 8.111358 9.929697 8.104560 5.718489 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965370 4.506810 0.000000 45 H 4.571995 7.185127 6.065806 1.770809 0.000000 46 H 3.491027 6.391106 6.054257 4.763602 4.407402 47 H 4.894167 6.874338 5.987935 4.915779 4.826604 48 H 3.557146 5.135888 4.550705 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798191560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000008 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2953 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000214 0.000000066 -0.000000120 2 9 0.000000245 0.000000616 0.000000328 3 9 0.000000138 0.000000678 0.000000194 4 8 0.000000088 0.000000092 -0.000000033 5 7 0.000000088 0.000000139 0.000000313 6 7 0.000000509 -0.000000464 0.000000680 7 7 0.000000019 -0.000000218 0.000000757 8 7 -0.000000093 -0.000000029 -0.000000028 9 7 -0.000000516 -0.000001261 -0.000000620 10 6 0.000000220 -0.000000110 0.000000355 11 6 0.000000708 0.000000385 0.000000464 12 6 -0.000000011 -0.000000042 0.000000269 13 6 0.000000095 0.000000163 0.000000156 14 6 0.000000022 0.000000350 -0.000000105 15 6 -0.000000075 0.000000453 -0.000000247 16 6 0.000000077 0.000000039 -0.000000073 17 6 -0.000000120 -0.000000284 -0.000000279 18 6 -0.000000119 -0.000000228 -0.000000356 19 6 -0.000000259 -0.000001216 -0.000000407 20 6 -0.000000263 -0.000000488 -0.000000303 21 6 -0.000000283 -0.000000695 -0.000000435 22 6 -0.000000521 -0.000000880 -0.000000384 23 6 -0.000000353 -0.000000889 -0.000000514 24 6 -0.000000258 -0.000000631 -0.000000565 25 6 -0.000000347 -0.000000429 -0.000000378 26 6 0.000000091 0.000000459 0.000000210 27 6 0.000000241 0.000000420 0.000000057 28 6 0.000000189 0.000000686 0.000000141 29 6 0.000000249 0.000000835 0.000000354 30 6 0.000000336 0.000000808 0.000000324 31 6 0.000000109 0.000000725 0.000000177 32 1 0.000000223 -0.000000446 0.000000571 33 1 0.000000361 0.000000230 0.000000715 34 1 -0.000000082 -0.000000029 -0.000000068 35 1 0.000000037 0.000000442 0.000000015 36 1 -0.000000197 -0.000000295 -0.000000317 37 1 -0.000000242 -0.000000755 -0.000000296 38 1 -0.000000370 -0.000001119 -0.000000393 39 1 -0.000000287 -0.000000657 -0.000000475 40 1 -0.000000193 -0.000000287 -0.000000343 41 1 0.000000069 0.000000315 0.000000070 42 1 0.000000309 0.000000977 0.000000379 43 1 0.000000360 0.000000942 0.000000445 44 1 0.000000213 0.000000258 0.000000361 45 1 0.000000101 -0.000000097 0.000000298 46 1 -0.000000118 0.000000350 -0.000000319 47 1 -0.000000138 0.000000499 -0.000000355 48 1 -0.000000036 0.000000624 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000133 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= -5.46D-11 DEPred=-4.07D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.95894860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48356 0.51644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 0.00000 2.93258 R19 2.05952 0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.864777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927257 6.670274 2 9 0 -1.999781 10.813990 2.821646 3 9 0 2.357986 9.390870 -0.063534 4 8 0 1.085912 8.421957 4.459200 5 7 0 1.126918 11.192013 5.092790 6 7 0 2.131398 10.913705 5.954349 7 7 0 2.718907 12.602305 4.577001 8 7 0 -0.490006 7.382036 6.489534 9 7 0 3.765246 4.253756 11.995095 10 6 0 3.058263 11.782574 5.605693 11 6 0 1.499059 12.197942 4.282330 12 6 0 -0.103092 10.428071 5.111496 13 6 0 -0.055682 9.191852 4.174608 14 6 0 -1.349054 8.335756 4.370748 15 6 0 -1.361817 7.112868 3.442861 16 6 0 -1.474882 7.878244 5.800912 17 6 0 -2.192347 7.232029 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983650 4.723226 11.282514 20 6 0 0.122261 6.433585 8.683380 21 6 0 -0.113963 6.374936 10.060930 22 6 0 0.817845 5.813058 10.915500 23 6 0 2.013636 5.304234 10.400056 24 6 0 2.264818 5.365320 9.026990 25 6 0 1.323983 5.926369 8.180232 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173753 9.302384 1.959471 28 6 0 1.274971 9.743789 0.651900 29 6 0 0.308092 10.531842 0.054440 30 6 0 -0.803974 10.887748 0.806874 31 6 0 -0.902305 10.445331 2.112532 32 1 0 4.010763 11.832259 6.114286 33 1 0 0.857142 12.599584 3.511682 34 1 0 0.928657 7.988718 5.319975 35 1 0 -2.207872 8.968112 4.136643 36 1 0 -2.742473 7.007107 8.933755 37 1 0 -1.027073 6.786649 10.475322 38 1 0 0.628463 5.773532 11.981769 39 1 0 3.192752 4.971405 8.629084 40 1 0 1.513671 5.968934 7.115002 41 1 0 1.952162 8.688734 2.391540 42 1 0 0.426746 10.856159 -0.972139 43 1 0 -1.595482 11.502511 0.395466 44 1 0 -0.928332 11.083140 4.832852 45 1 0 -0.246554 10.104540 6.141777 46 1 0 -0.475970 6.499785 3.616247 47 1 0 -2.249462 6.504248 3.627344 48 1 0 -1.371537 7.421345 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233781 4.797092 0.000000 5 N 5.475598 3.882943 5.598868 2.841888 0.000000 6 N 5.959729 5.185597 6.211705 3.088255 1.352301 7 N 7.659727 5.342785 5.654922 4.489528 2.188467 8 N 2.551626 5.245105 7.422209 2.772581 4.368210 9 N 9.343158 12.665874 13.182597 9.019004 10.136172 10 C 7.239532 5.854305 6.192800 4.061818 2.083728 11 C 6.630869 4.036187 5.244420 3.802635 1.344331 12 C 4.115612 2.998295 5.823541 2.421511 1.448061 13 C 4.044332 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848374 15 C 3.699387 3.806732 5.596520 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326521 9.535128 4.993432 5.945027 18 C 2.540488 6.335485 8.796188 4.092161 5.346438 19 C 8.188875 11.555011 12.284591 7.989971 9.143595 20 C 3.985441 7.619116 9.500132 4.767173 6.045188 21 C 4.700883 8.698778 10.849478 6.083532 7.030393 22 C 6.073393 9.922641 11.649548 6.968645 7.933009 23 C 6.759393 10.192999 11.238590 6.773082 7.976170 24 C 6.291683 9.294143 9.942403 5.621170 7.122015 25 C 4.977408 7.978139 9.001757 4.486727 6.107220 26 C 5.270905 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588976 4.071502 1.345110 4.034664 4.673412 29 C 7.831941 3.614321 2.348999 4.945557 5.146968 30 C 6.918256 2.344078 3.605030 4.794922 4.710626 31 C 5.604864 1.357647 4.059144 3.681562 3.682013 32 H 8.023402 6.928564 6.845255 4.787925 3.125689 33 H 6.819193 3.438969 5.032946 4.289837 2.133997 34 H 4.132133 4.774888 5.743796 0.976401 3.217455 35 H 2.844802 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238910 10.613586 6.056399 6.873036 37 H 4.424730 8.703125 11.371371 6.582754 7.281384 38 H 6.770796 10.780618 12.695106 7.988270 8.778748 39 H 7.115421 9.737788 9.787243 5.808012 7.447751 40 H 4.918457 7.365583 7.997118 3.640547 5.614220 41 H 6.570813 4.507722 2.585552 2.257605 3.774148 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352678 2.554187 4.505509 5.761390 5.438081 44 H 4.186793 2.294645 6.135003 3.358376 2.074482 45 H 3.531360 3.821046 6.767485 2.727199 2.041910 46 H 4.197095 4.643894 5.470875 2.616255 5.173629 47 H 3.436922 4.391510 6.571434 3.936281 5.960085 48 H 4.593324 3.476457 4.882472 3.361005 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419198 0.000000 9 N 9.138654 11.217005 7.629187 0.000000 10 C 1.317411 1.358429 5.721549 9.899868 0.000000 11 C 2.201082 1.318472 5.658717 11.301877 2.086848 12 C 2.437045 3.602312 3.365564 10.023480 3.474633 13 C 3.303873 4.414913 2.970346 10.007212 4.296103 14 C 4.611633 5.898668 2.477256 10.047360 5.729754 15 C 5.740774 6.933433 3.180365 10.373138 6.783886 16 C 4.716230 6.434483 1.300155 8.886155 5.985926 17 C 6.047310 8.056279 2.302716 7.749960 7.359877 18 C 5.244116 7.367361 1.381575 6.857869 6.545394 19 C 8.212047 10.349584 6.489084 1.157180 9.059043 20 C 5.617448 7.852262 2.467263 5.384278 6.834029 21 C 6.519668 8.768052 3.729681 4.825832 7.691209 22 C 7.235679 9.480742 4.874560 3.504871 8.297508 23 C 7.158516 9.363078 5.087010 2.591484 8.126873 24 C 6.343777 8.507794 4.253808 3.506637 7.315462 25 C 5.520869 7.713443 2.875410 4.828102 6.628055 26 C 4.036650 4.379922 4.430532 11.347596 4.669412 27 C 4.412764 4.486473 5.193968 11.529017 4.795587 28 C 5.497102 5.065814 6.539953 12.845622 5.645957 29 C 6.187017 5.527422 7.208930 13.926432 6.320141 30 C 5.925671 5.437302 6.684401 13.786367 6.224649 31 C 4.917548 4.882552 5.358350 12.561317 5.447613 32 H 2.097936 2.150607 6.340521 9.595723 1.080922 33 H 3.229944 2.145013 6.156722 12.250641 3.146001 34 H 3.225611 5.004217 1.936113 8.158027 4.360069 35 H 5.091036 6.137949 3.317046 10.938855 6.149104 36 H 6.920476 8.950654 3.344906 7.700853 8.217640 37 H 6.888231 9.090897 4.065640 5.629527 8.084709 38 H 8.062877 10.287501 5.831201 3.485584 9.092132 39 H 6.602394 8.653007 4.894029 3.488954 7.453254 40 H 5.116587 7.203864 2.530373 5.641519 6.201789 41 H 4.204311 4.547546 4.946231 10.732408 4.596312 42 H 7.133399 6.252677 8.281699 14.929383 7.144998 43 H 6.718445 6.108087 7.438955 14.691264 6.991583 44 H 3.263191 3.959251 4.078590 10.952985 4.120610 45 H 2.518836 4.181066 2.755400 9.197148 3.744997 46 H 5.634517 6.954929 3.005719 9.655965 6.660072 47 H 6.637032 7.922930 3.472511 10.548018 7.742514 48 H 6.093253 6.951983 4.187391 11.338405 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459872 2.976361 2.526768 1.506824 2.481731 17 C 7.235584 4.807741 4.826261 3.916738 4.666112 18 C 6.679406 4.390979 4.277585 3.673322 4.351213 19 C 10.347848 8.952916 8.929081 8.921614 9.276510 20 C 7.381911 5.363307 5.288546 4.937794 5.488802 21 C 8.360708 6.397259 6.525886 6.143975 6.774992 22 C 9.231995 7.472144 7.590713 7.341201 7.891816 23 C 9.231174 7.661796 7.625737 7.539918 7.941499 24 C 8.353616 6.824188 6.600960 6.600314 6.883959 25 C 7.386266 5.631964 5.349008 5.240462 5.573508 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726359 3.582285 2.535855 3.621213 3.663815 28 C 4.387836 4.717551 3.805883 4.764231 4.654445 29 C 4.697802 5.074806 4.347838 5.118539 5.095035 30 C 4.370282 4.385465 3.844169 4.417123 4.637816 31 C 3.680519 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589618 4.877041 5.918832 34 H 4.372600 2.656768 1.930886 2.491874 3.088194 35 H 4.918776 2.740788 2.164121 1.091901 2.153851 36 H 8.159112 5.768794 5.885697 4.952570 5.662800 37 H 8.603288 6.548612 6.813779 6.306284 7.047977 38 H 10.065403 8.330700 8.550130 8.270623 8.869497 39 H 8.601493 7.280880 6.943115 7.076742 7.226816 40 H 6.842863 5.148968 4.636376 4.618221 4.802253 41 H 4.011849 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058335 43 H 5.016724 5.061875 4.689567 5.088411 5.348849 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878536 7.245947 6.567122 10.543412 7.385566 28 C 6.128154 8.532916 7.915705 11.880050 8.763039 29 C 6.575905 8.988719 8.556737 12.921620 9.554520 30 C 5.869212 8.216299 7.963635 12.731318 9.095978 31 C 4.530113 6.858606 6.612028 11.486153 7.766587 32 H 6.769397 7.957502 7.055230 8.848949 7.132066 33 H 5.741948 7.651902 7.229655 11.266982 8.081216 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120112 4.265581 4.331560 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644829 2.671892 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297527 9.789722 6.929754 42 H 7.639266 10.054104 9.632432 13.940127 10.624543 43 H 6.509124 8.770629 8.658553 13.618185 9.865808 44 H 3.392229 5.164224 5.014749 9.866623 6.127697 45 H 2.565419 3.951435 3.545406 8.112948 4.480142 46 H 2.769609 4.794696 4.199918 8.596324 5.102754 47 H 2.685560 4.465647 4.390918 9.442411 5.585119 48 H 3.436812 5.699337 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076677 9.033581 7.932793 6.724833 27 C 8.709868 9.618343 9.377318 8.163377 7.079401 28 C 10.090002 11.000049 10.736937 9.502259 8.441024 29 C 10.843792 11.852822 11.716166 10.537000 9.395260 30 C 10.318872 11.426596 11.451799 10.367497 9.138375 31 C 8.964743 10.095004 10.179226 9.145868 7.886340 32 H 7.897578 8.335296 8.060487 7.304346 6.809292 33 H 9.087461 10.043655 10.099967 9.205149 8.157519 34 H 5.115466 6.004637 5.847295 4.733868 3.548329 35 H 6.797513 8.066116 8.394967 7.543246 6.170641 36 H 2.929032 4.246048 5.260265 5.270400 4.274559 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694536 7.427788 6.444706 42 H 11.920668 12.919047 12.754173 11.554670 10.434260 43 H 11.041200 12.201030 12.310004 11.272543 10.010955 44 H 7.082597 8.235381 8.546619 7.776919 6.547532 45 H 5.411772 6.506780 6.803259 6.090291 4.907036 46 H 6.456049 7.444773 7.324449 6.170500 4.939494 47 H 6.779978 7.937463 8.092198 7.129660 5.816549 48 H 7.837406 8.941973 8.944478 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631286 6.456309 7.219598 7.227892 33 H 3.152498 3.658022 4.063065 4.065653 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308861 8.321403 9.603041 10.028556 9.212130 37 H 8.334629 9.148348 10.513976 11.153650 10.504650 38 H 10.052112 10.639389 12.022763 12.845440 12.372767 39 H 8.157778 8.204722 9.491522 10.619050 10.590745 40 H 5.910545 6.148734 7.488537 8.492649 8.328186 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489144 5.708233 6.127471 5.420823 46 H 3.319628 3.649802 4.730403 5.436792 5.220573 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929407 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990302 4.953295 0.000000 35 H 2.825546 7.126418 4.792962 3.492463 0.000000 36 H 7.857269 8.765711 8.580904 5.244059 5.209954 37 H 9.128952 8.358026 9.264597 5.643354 6.806755 38 H 11.025915 9.087105 10.880702 7.026853 8.932868 39 H 9.444511 7.352868 9.477974 5.018018 8.082229 40 H 7.134408 6.451006 7.574990 2.764759 5.631658 41 H 3.363251 5.289464 4.212901 3.180145 4.519881 42 H 3.383837 8.000960 4.830054 6.932881 6.050256 43 H 2.132238 8.015212 4.114576 6.555060 4.560110 44 H 2.794211 5.157316 2.689426 3.641586 2.568126 45 H 4.096458 4.594618 3.789564 2.556009 3.026351 46 H 4.243849 7.403124 6.244652 2.663191 3.059891 47 H 4.431887 8.588539 6.842331 3.894752 2.516294 48 H 3.073292 7.889846 5.746784 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316814 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282022 4.950821 4.296450 0.000000 40 H 4.743461 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822772 10.110543 7.366448 5.468152 42 H 11.089900 12.235966 13.916807 11.595887 9.511479 43 H 9.717336 11.142977 13.115241 11.548809 9.243347 44 H 6.059914 7.092746 9.040054 8.291442 6.109557 45 H 4.859921 5.513367 7.323168 6.660675 4.598782 46 H 5.802611 6.887156 8.469308 6.397187 4.059773 47 H 5.352935 6.961952 8.866387 7.548821 5.158633 48 H 6.692609 8.111357 9.929699 8.104573 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571996 7.185129 6.065808 1.770809 0.000000 46 H 3.491021 6.391102 6.054255 4.763602 4.407402 47 H 4.894164 6.874334 5.987934 4.915779 4.826604 48 H 3.557143 5.135884 4.550703 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794976812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000005 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1398 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000020 0.000000074 -0.000000152 2 9 0.000000256 0.000000592 0.000000303 3 9 0.000000184 0.000000696 0.000000165 4 8 0.000000009 0.000000102 0.000000018 5 7 0.000000228 0.000000166 0.000000404 6 7 0.000000268 -0.000000344 0.000000411 7 7 0.000000180 -0.000000016 0.000000703 8 7 -0.000000107 -0.000000066 -0.000000278 9 7 -0.000000494 -0.000001272 -0.000000627 10 6 0.000000235 -0.000000281 0.000000582 11 6 0.000000442 0.000000034 0.000000505 12 6 0.000000113 -0.000000012 0.000000288 13 6 0.000000091 0.000000319 0.000000044 14 6 -0.000000002 0.000000258 0.000000001 15 6 -0.000000044 0.000000490 -0.000000224 16 6 -0.000000101 0.000000110 -0.000000191 17 6 -0.000000240 -0.000000183 -0.000000248 18 6 -0.000000193 -0.000000269 -0.000000192 19 6 -0.000000417 -0.000001128 -0.000000521 20 6 -0.000000209 -0.000000506 -0.000000276 21 6 -0.000000254 -0.000000666 -0.000000344 22 6 -0.000000261 -0.000000920 -0.000000460 23 6 -0.000000382 -0.000000884 -0.000000484 24 6 -0.000000324 -0.000000715 -0.000000376 25 6 -0.000000267 -0.000000526 -0.000000380 26 6 0.000000120 0.000000455 0.000000198 27 6 0.000000162 0.000000468 0.000000117 28 6 0.000000174 0.000000648 0.000000253 29 6 0.000000270 0.000000861 0.000000287 30 6 0.000000284 0.000000801 0.000000347 31 6 0.000000203 0.000000632 0.000000306 32 1 0.000000269 -0.000000394 0.000000585 33 1 0.000000380 0.000000236 0.000000656 34 1 -0.000000017 -0.000000055 -0.000000061 35 1 0.000000049 0.000000416 0.000000011 36 1 -0.000000167 -0.000000285 -0.000000288 37 1 -0.000000247 -0.000000653 -0.000000301 38 1 -0.000000344 -0.000001036 -0.000000426 39 1 -0.000000359 -0.000000717 -0.000000490 40 1 -0.000000241 -0.000000332 -0.000000410 41 1 0.000000073 0.000000353 0.000000046 42 1 0.000000306 0.000000989 0.000000366 43 1 0.000000340 0.000000939 0.000000420 44 1 0.000000210 0.000000225 0.000000342 45 1 0.000000127 -0.000000050 0.000000269 46 1 -0.000000144 0.000000353 -0.000000334 47 1 -0.000000144 0.000000484 -0.000000360 48 1 -0.000000032 0.000000611 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000413 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 0.000000022 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.41D-11 DEPred=-3.86D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.55610961D-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= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 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-1.07596 D48 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13730 0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 D51 -1.05919 0.00000 0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 -0.00000 0.00000 -0.00000 -0.00000 -2.10836 D53 1.05006 -0.00000 0.00000 -0.00000 -0.00000 1.05006 D54 1.00148 -0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 -0.00000 0.00000 0.00000 0.00000 3.09619 D56 -1.09543 -0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 0.00000 0.00000 -1.14260 D58 0.95211 0.00000 0.00000 0.00000 0.00000 0.95212 D59 3.04367 0.00000 0.00000 0.00000 0.00000 3.04367 D60 3.07801 0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98110 -0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38359 -0.00000 0.00000 -0.00000 -0.00000 2.38359 D64 -0.78871 -0.00000 0.00000 -0.00000 -0.00000 -0.78871 D65 -1.74734 -0.00000 0.00000 -0.00000 -0.00000 -1.74734 D66 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0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.946571D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927260 6.670275 2 9 0 -1.999782 10.813988 2.821646 3 9 0 2.357987 9.390873 -0.063533 4 8 0 1.085911 8.421956 4.459200 5 7 0 1.126918 11.192011 5.092790 6 7 0 2.131398 10.913703 5.954348 7 7 0 2.718906 12.602305 4.577003 8 7 0 -0.490006 7.382035 6.489534 9 7 0 3.765247 4.253757 11.995094 10 6 0 3.058262 11.782573 5.605694 11 6 0 1.499059 12.197941 4.282331 12 6 0 -0.103093 10.428070 5.111496 13 6 0 -0.055683 9.191851 4.174608 14 6 0 -1.349054 8.335755 4.370748 15 6 0 -1.361817 7.112867 3.442861 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192347 7.232031 8.032918 18 6 0 -0.872891 7.015628 7.765424 19 6 0 2.983651 4.723226 11.282513 20 6 0 0.122261 6.433585 8.683380 21 6 0 -0.113962 6.374937 10.060930 22 6 0 0.817845 5.813058 10.915499 23 6 0 2.013636 5.304234 10.400055 24 6 0 2.264818 5.365320 9.026989 25 6 0 1.323983 5.926369 8.180232 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173754 9.302385 1.959472 28 6 0 1.274972 9.743791 0.651901 29 6 0 0.308093 10.531843 0.054440 30 6 0 -0.803974 10.887747 0.806874 31 6 0 -0.902305 10.445330 2.112532 32 1 0 4.010762 11.832258 6.114288 33 1 0 0.857142 12.599583 3.511682 34 1 0 0.928657 7.988717 5.319975 35 1 0 -2.207872 8.968111 4.136643 36 1 0 -2.742472 7.007111 8.933756 37 1 0 -1.027073 6.786650 10.475322 38 1 0 0.628465 5.773532 11.981769 39 1 0 3.192751 4.971405 8.629083 40 1 0 1.513670 5.968934 7.115001 41 1 0 1.952163 8.688735 2.391540 42 1 0 0.426747 10.856161 -0.972138 43 1 0 -1.595482 11.502510 0.395466 44 1 0 -0.928332 11.083140 4.832851 45 1 0 -0.246555 10.104539 6.141777 46 1 0 -0.475970 6.499784 3.616248 47 1 0 -2.249463 6.504248 3.627344 48 1 0 -1.371536 7.421344 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651219 4.233781 4.797092 0.000000 5 N 5.475595 3.882944 5.598866 2.841888 0.000000 6 N 5.959726 5.185597 6.211703 3.088254 1.352301 7 N 7.659724 5.342787 5.654921 4.489528 2.188467 8 N 2.551626 5.245105 7.422209 2.772581 4.368210 9 N 9.343158 12.665873 13.182596 9.019003 10.136170 10 C 7.239529 5.854305 6.192798 4.061818 2.083728 11 C 6.630867 4.036188 5.244418 3.802635 1.344331 12 C 4.115610 2.998295 5.823540 2.421511 1.448061 13 C 4.044331 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699388 3.806732 5.596522 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941680 4.272219 17 C 1.718857 6.326520 9.535128 4.993432 5.945024 18 C 2.540487 6.335484 8.796189 4.092161 5.346437 19 C 8.188875 11.555010 12.284590 7.989970 9.143594 20 C 3.985441 7.619115 9.500132 4.767172 6.045187 21 C 4.700883 8.698777 10.849477 6.083532 7.030391 22 C 6.073393 9.922640 11.649547 6.968644 7.933007 23 C 6.759393 10.192998 11.238589 6.773081 7.976168 24 C 6.291683 9.294142 9.942402 5.621169 7.122013 25 C 4.977408 7.978138 9.001756 4.486726 6.107219 26 C 5.270904 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918256 2.344078 3.605030 4.794922 4.710626 31 C 5.604863 1.357647 4.059144 3.681562 3.682013 32 H 8.023399 6.928564 6.845254 4.787925 3.125689 33 H 6.819191 3.438970 5.032943 4.289836 2.133997 34 H 4.132133 4.774888 5.743796 0.976401 3.217455 35 H 2.844802 2.275913 6.218302 3.354302 4.120774 36 H 2.454510 7.238909 10.613587 6.056398 6.873034 37 H 4.424730 8.703125 11.371371 6.582754 7.281382 38 H 6.770796 10.780618 12.695105 7.988269 8.778747 39 H 7.115421 9.737787 9.787242 5.808011 7.447749 40 H 4.918456 7.365582 7.997118 3.640546 5.614219 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352677 2.554187 4.505509 5.761390 5.438081 44 H 4.186791 2.294645 6.135001 3.358376 2.074482 45 H 3.531358 3.821046 6.767484 2.727200 2.041910 46 H 4.197096 4.643894 5.470878 2.616255 5.173628 47 H 3.436924 4.391509 6.571437 3.936281 5.960084 48 H 4.593326 3.476457 4.882474 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430672 6.419198 0.000000 9 N 9.138651 11.217002 7.629187 0.000000 10 C 1.317411 1.358429 5.721548 9.899865 0.000000 11 C 2.201082 1.318472 5.658716 11.301875 2.086848 12 C 2.437045 3.602312 3.365564 10.023478 3.474633 13 C 3.303872 4.414913 2.970346 10.007211 4.296103 14 C 4.611632 5.898668 2.477256 10.047359 5.729754 15 C 5.740773 6.933434 3.180365 10.373137 6.783885 16 C 4.716229 6.434483 1.300155 8.886155 5.985925 17 C 6.047308 8.056277 2.302716 7.749960 7.359874 18 C 5.244114 7.367360 1.381575 6.857869 6.545392 19 C 8.212044 10.349581 6.489084 1.157180 9.059040 20 C 5.617446 7.852261 2.467263 5.384278 6.834027 21 C 6.519667 8.768050 3.729681 4.825832 7.691207 22 C 7.235676 9.480740 4.874560 3.504871 8.297506 23 C 7.158514 9.363075 5.087009 2.591484 8.126870 24 C 6.343775 8.507792 4.253807 3.506637 7.315460 25 C 5.520867 7.713442 2.875410 4.828102 6.628054 26 C 4.036650 4.379923 4.430532 11.347595 4.669412 27 C 4.412762 4.486472 5.193968 11.529015 4.795586 28 C 5.497100 5.065814 6.539954 12.845620 5.645956 29 C 6.187016 5.527422 7.208931 13.926431 6.320140 30 C 5.925671 5.437302 6.684401 13.786365 6.224649 31 C 4.917548 4.882553 5.358350 12.561315 5.447613 32 H 2.097936 2.150607 6.340521 9.595719 1.080922 33 H 3.229944 2.145013 6.156721 12.250639 3.146001 34 H 3.225610 5.004218 1.936113 8.158025 4.360069 35 H 5.091036 6.137950 3.317046 10.938855 6.149104 36 H 6.920473 8.950650 3.344906 7.700854 8.217637 37 H 6.888229 9.090894 4.065640 5.629527 8.084706 38 H 8.062875 10.287499 5.831201 3.485584 9.092129 39 H 6.602391 8.653005 4.894028 3.488954 7.453252 40 H 5.116585 7.203862 2.530372 5.641519 6.201788 41 H 4.204308 4.547545 4.946232 10.732406 4.596311 42 H 7.133398 6.252677 8.281699 14.929381 7.144998 43 H 6.718445 6.108088 7.438955 14.691263 6.991584 44 H 3.263191 3.959251 4.078590 10.952984 4.120610 45 H 2.518836 4.181065 2.755400 9.197147 3.744996 46 H 5.634515 6.954930 3.005718 9.655963 6.660072 47 H 6.637031 7.922931 3.472510 10.548017 7.742514 48 H 6.093252 6.951984 4.187390 11.338404 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235582 4.807740 4.826260 3.916739 4.666112 18 C 6.679405 4.390978 4.277585 3.673321 4.351213 19 C 10.347846 8.952915 8.929080 8.921614 9.276509 20 C 7.381910 5.363306 5.288546 4.937794 5.488801 21 C 8.360707 6.397258 6.525886 6.143975 6.774992 22 C 9.231993 7.472143 7.590712 7.341200 7.891815 23 C 9.231172 7.661795 7.625736 7.539918 7.941498 24 C 8.353615 6.824187 6.600960 6.600313 6.883958 25 C 7.386264 5.631963 5.349007 5.240462 5.573507 26 C 3.311769 2.515201 1.525465 2.537184 2.999011 27 C 3.726357 3.582284 2.535855 3.621213 3.663817 28 C 4.387834 4.717551 3.805883 4.764231 4.654447 29 C 4.697801 5.074805 4.347837 5.118540 5.095036 30 C 4.370282 4.385465 3.844169 4.417123 4.637817 31 C 3.680519 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632729 7.633726 33 H 1.080404 2.863027 3.589618 4.877041 5.918832 34 H 4.372600 2.656768 1.930886 2.491874 3.088193 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159109 5.768792 5.885696 4.952570 5.662801 37 H 8.603287 6.548612 6.813779 6.306284 7.047977 38 H 10.065401 8.330699 8.550130 8.270623 8.869497 39 H 8.601492 7.280879 6.943114 7.076741 7.226814 40 H 6.842862 5.148966 4.636375 4.618220 4.802252 41 H 4.011847 3.827208 2.732014 3.865216 3.817211 42 H 5.528080 6.121650 5.430623 6.168659 6.058336 43 H 5.016724 5.061875 4.689567 5.088412 5.348849 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735077 4.180677 46 H 6.067405 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764736 10.297673 6.772066 27 C 4.878536 7.245947 6.567122 10.543411 7.385566 28 C 6.128154 8.532916 7.915705 11.880049 8.763039 29 C 6.575905 8.988719 8.556737 12.921619 9.554519 30 C 5.869212 8.216298 7.963634 12.731317 9.095978 31 C 4.530113 6.858606 6.612028 11.486152 7.766587 32 H 6.769397 7.957499 7.055228 8.848945 7.132064 33 H 5.741948 7.651900 7.229654 11.266980 8.081215 34 H 2.453672 4.203962 3.189467 7.101992 3.792255 35 H 2.120112 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821019 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789720 6.929754 42 H 7.639267 10.054105 9.632432 13.940126 10.624543 43 H 6.509124 8.770628 8.658552 13.618184 9.865807 44 H 3.392229 5.164223 5.014749 9.866623 6.127697 45 H 2.565418 3.951433 3.545405 8.112948 4.480142 46 H 2.769609 4.794696 4.199917 8.596322 5.102753 47 H 2.685560 4.465648 4.390918 9.442411 5.585119 48 H 3.436812 5.699338 5.407596 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036399 9.076676 9.033580 7.932792 6.724832 27 C 8.709867 9.618342 9.377317 8.163376 7.079401 28 C 10.090002 11.000049 10.736936 9.502258 8.441023 29 C 10.843792 11.852821 11.716165 10.537000 9.395260 30 C 10.318872 11.426595 11.451798 10.367496 9.138374 31 C 8.964743 10.095003 10.179225 9.145867 7.886340 32 H 7.897575 8.335293 8.060485 7.304344 6.809290 33 H 9.087459 10.043654 10.099965 9.205147 8.157517 34 H 5.115466 6.004637 5.847294 4.733867 3.548328 35 H 6.797513 8.066116 8.394967 7.543245 6.170641 36 H 2.929032 4.246049 5.260266 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694535 7.427788 6.444706 42 H 11.920668 12.919047 12.754172 11.554669 10.434259 43 H 11.041200 12.201029 12.310003 11.272542 10.010954 44 H 7.082597 8.235381 8.546619 7.776919 6.547531 45 H 5.411772 6.506779 6.803259 6.090291 4.907035 46 H 6.456048 7.444771 7.324447 6.170498 4.939492 47 H 6.779978 7.937463 8.092198 7.129660 5.816549 48 H 7.837406 8.941972 8.944477 7.836964 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456308 7.219597 7.227892 33 H 3.152497 3.658021 4.063063 4.065651 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308860 8.321403 9.603041 10.028556 9.212129 37 H 8.334629 9.148348 10.513976 11.153650 10.504649 38 H 10.052111 10.639388 12.022763 12.845439 12.372766 39 H 8.157776 8.204721 9.491521 10.619049 10.590744 40 H 5.910544 6.148734 7.488537 8.492648 8.328185 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734522 3.980724 4.912102 4.966476 4.032634 45 H 3.460641 4.489143 5.708233 6.127470 5.420823 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009144 4.725440 5.636447 5.960558 5.409211 48 H 2.672754 3.194922 3.929409 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486590 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990302 4.953295 0.000000 35 H 2.825545 7.126418 4.792962 3.492464 0.000000 36 H 7.857268 8.765707 8.580901 5.244059 5.209954 37 H 9.128952 8.358023 9.264596 5.643354 6.806755 38 H 11.025914 9.087102 10.880700 7.026852 8.932869 39 H 9.444510 7.352866 9.477972 5.018016 8.082228 40 H 7.134407 6.451005 7.574988 2.764757 5.631657 41 H 3.363251 5.289463 4.212899 3.180145 4.519882 42 H 3.383837 8.000960 4.830052 6.932881 6.050256 43 H 2.132238 8.015212 4.114576 6.555060 4.560110 44 H 2.794211 5.157316 2.689425 3.641586 2.568127 45 H 4.096457 4.594618 3.789564 2.556010 3.026351 46 H 4.243850 7.403125 6.244652 2.663190 3.059891 47 H 4.431887 8.588539 6.842330 3.894751 2.516294 48 H 3.073292 7.889846 5.746784 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709067 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822772 10.110543 7.366447 5.468151 42 H 11.089900 12.235966 13.916807 11.595886 9.511478 43 H 9.717335 11.142976 13.115241 11.548807 9.243346 44 H 6.059912 7.092746 9.040054 8.291441 6.109557 45 H 4.859919 5.513366 7.323167 6.660674 4.598781 46 H 5.802612 6.887155 8.469307 6.397185 4.059772 47 H 5.352937 6.961953 8.866387 7.548820 5.158632 48 H 6.692610 8.111357 9.929698 8.104571 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965372 4.506811 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491024 6.391104 6.054256 4.763602 4.407402 47 H 4.894165 6.874335 5.987934 4.915779 4.826604 48 H 3.557145 5.135886 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796578253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000000 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2961 2752. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 1 cycles NFock= 1 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 -0.000000225 0.000000005 -0.000000165 2 9 0.000000266 0.000000633 0.000000339 3 9 0.000000110 0.000000633 0.000000171 4 8 0.000000025 0.000000055 -0.000000010 5 7 0.000000160 -0.000000073 0.000000273 6 7 0.000000238 -0.000000076 0.000000739 7 7 0.000000332 -0.000000349 0.000000480 8 7 -0.000000064 0.000000025 -0.000000027 9 7 -0.000000472 -0.000001379 -0.000000499 10 6 0.000000275 -0.000000209 0.000000424 11 6 0.000000430 0.000000409 0.000000731 12 6 0.000000112 0.000000021 0.000000282 13 6 0.000000099 0.000000157 0.000000168 14 6 0.000000020 0.000000337 -0.000000113 15 6 -0.000000096 0.000000456 -0.000000256 16 6 0.000000041 0.000000067 -0.000000035 17 6 -0.000000150 -0.000000279 -0.000000283 18 6 -0.000000113 -0.000000212 -0.000000416 19 6 -0.000000542 -0.000000979 -0.000000730 20 6 -0.000000245 -0.000000455 -0.000000293 21 6 -0.000000289 -0.000000679 -0.000000369 22 6 -0.000000297 -0.000000908 -0.000000420 23 6 -0.000000254 -0.000000952 -0.000000396 24 6 -0.000000325 -0.000000702 -0.000000403 25 6 -0.000000237 -0.000000483 -0.000000402 26 6 0.000000131 0.000000482 0.000000190 27 6 0.000000189 0.000000425 0.000000080 28 6 0.000000217 0.000000698 0.000000156 29 6 0.000000233 0.000000815 0.000000328 30 6 0.000000330 0.000000828 0.000000342 31 6 0.000000140 0.000000679 0.000000209 32 1 0.000000242 -0.000000422 0.000000567 33 1 0.000000361 0.000000243 0.000000670 34 1 -0.000000069 0.000000008 -0.000000081 35 1 0.000000051 0.000000434 0.000000016 36 1 -0.000000195 -0.000000323 -0.000000304 37 1 -0.000000234 -0.000000685 -0.000000306 38 1 -0.000000365 -0.000001048 -0.000000419 39 1 -0.000000355 -0.000000712 -0.000000496 40 1 -0.000000240 -0.000000345 -0.000000353 41 1 0.000000065 0.000000323 0.000000068 42 1 0.000000307 0.000000972 0.000000370 43 1 0.000000351 0.000000946 0.000000443 44 1 0.000000195 0.000000219 0.000000375 45 1 0.000000119 -0.000000068 0.000000259 46 1 -0.000000111 0.000000353 -0.000000334 47 1 -0.000000121 0.000000496 -0.000000356 48 1 -0.000000041 0.000000622 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 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 0.000000458 RMS 0.000000104 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 Trust test= 0.00D+00 RLast= 7.82D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.80393309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11368 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00001 -0.00001 1.25200 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00001 -0.00001 3.11610 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13594 D12 -3.11394 0.00000 0.00000 0.00001 0.00001 -3.11393 D13 0.03569 0.00000 0.00000 0.00001 0.00001 0.03570 D14 -1.56988 -0.00000 0.00000 -0.00000 -0.00000 -1.56988 D15 2.57075 0.00000 0.00000 -0.00000 -0.00000 2.57074 D16 0.53018 -0.00000 0.00000 -0.00000 -0.00000 0.53018 D17 1.53868 -0.00000 0.00000 -0.00001 -0.00001 1.53867 D18 -0.60388 -0.00000 0.00000 -0.00001 -0.00001 -0.60389 D19 -2.64445 -0.00000 0.00000 -0.00001 -0.00001 -2.64446 D20 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D21 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D25 3.13531 0.00000 0.00000 -0.00000 -0.00000 3.13530 D26 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D27 -3.12028 0.00000 0.00000 0.00001 0.00001 -3.12027 D28 0.01262 -0.00000 0.00000 -0.00000 -0.00000 0.01261 D29 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0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.982773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927224 6.670263 2 9 0 -1.999770 10.814011 2.821660 3 9 0 2.357962 9.390843 -0.063550 4 8 0 1.085916 8.421958 4.459200 5 7 0 1.126927 11.192020 5.092785 6 7 0 2.131417 10.913715 5.954333 7 7 0 2.718911 12.602310 4.576973 8 7 0 -0.489998 7.382048 6.489541 9 7 0 3.765227 4.253750 11.995117 10 6 0 3.058278 11.782582 5.605664 11 6 0 1.499059 12.197948 4.282318 12 6 0 -0.103081 10.428076 5.111502 13 6 0 -0.055677 9.191857 4.174612 14 6 0 -1.349050 8.335764 4.370753 15 6 0 -1.361819 7.112880 3.442860 16 6 0 -1.474877 7.878245 5.800914 17 6 0 -2.192352 7.231997 8.032907 18 6 0 -0.872889 7.015621 7.765424 19 6 0 2.983639 4.723223 11.282531 20 6 0 0.122262 6.433584 8.683384 21 6 0 -0.113978 6.374913 10.060930 22 6 0 0.817827 5.813036 10.915504 23 6 0 2.013631 5.304234 10.400069 24 6 0 2.264829 5.365342 9.027007 25 6 0 1.323998 5.926391 8.180245 26 6 0 0.064277 9.651579 2.725021 27 6 0 1.173746 9.302376 1.959467 28 6 0 1.274957 9.743776 0.651893 29 6 0 0.308082 10.531836 0.054438 30 6 0 -0.803975 10.887755 0.806880 31 6 0 -0.902301 10.445342 2.112540 32 1 0 4.010784 11.832267 6.114246 33 1 0 0.857134 12.599589 3.511677 34 1 0 0.928664 7.988726 5.319978 35 1 0 -2.207866 8.968124 4.136653 36 1 0 -2.742482 7.007057 8.933737 37 1 0 -1.027099 6.786608 10.475317 38 1 0 0.628432 5.773492 11.981771 39 1 0 3.192772 4.971444 8.629107 40 1 0 1.513698 5.968971 7.115017 41 1 0 1.952152 8.688720 2.391531 42 1 0 0.426731 10.856149 -0.972143 43 1 0 -1.595481 11.502524 0.395476 44 1 0 -0.928325 11.083142 4.832867 45 1 0 -0.246533 10.104541 6.141784 46 1 0 -0.475970 6.499797 3.616238 47 1 0 -2.249462 6.504259 3.627347 48 1 0 -1.371546 7.421361 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909032 0.000000 3 F 8.714305 5.416611 0.000000 4 O 4.651225 4.233782 4.797093 0.000000 5 N 5.475630 3.882928 5.598882 2.841893 0.000000 6 N 5.959771 5.185584 6.211713 3.088259 1.352301 7 N 7.659761 5.342759 5.654932 4.489530 2.188467 8 N 2.551627 5.245105 7.422206 2.772581 4.368211 9 N 9.343156 12.665880 13.182623 9.019020 10.136193 10 C 7.239573 5.854285 6.192805 4.061820 2.083729 11 C 6.630898 4.036162 5.244437 3.802640 1.344332 12 C 4.115639 2.998291 5.823551 2.421511 1.448062 13 C 4.044342 2.870777 4.881317 1.406047 2.498449 14 C 2.846417 2.994133 5.875216 2.438095 3.848375 15 C 3.699370 3.806737 5.596498 2.956017 5.055245 16 C 1.735503 4.215471 7.167325 2.941681 4.272229 17 C 1.718857 6.326532 9.535124 4.993439 5.945058 18 C 2.540488 6.335489 8.796187 4.092166 5.346454 19 C 8.188873 11.555016 12.284611 7.989983 9.143613 20 C 3.985441 7.619118 9.500136 4.767179 6.045202 21 C 4.700882 8.698783 10.849489 6.083545 7.030422 22 C 6.073391 9.922647 11.649564 6.968660 7.933037 23 C 6.759392 10.193003 11.238605 6.773093 7.976185 24 C 6.291683 9.294144 9.942411 5.621174 7.122015 25 C 4.977409 7.978138 9.001758 4.486727 6.107217 26 C 5.270910 2.370839 3.620097 2.358620 3.018028 27 C 6.426837 3.619339 2.345802 2.651701 3.659321 28 C 7.588972 4.071502 1.345110 4.034665 4.673419 29 C 7.831940 3.614321 2.348999 4.945557 5.146969 30 C 6.918260 2.344078 3.605030 4.794923 4.710621 31 C 5.604872 1.357647 4.059144 3.681563 3.682005 32 H 8.023446 6.928544 6.845256 4.787927 3.125689 33 H 6.819214 3.438940 5.032969 4.289842 2.133997 34 H 4.132140 4.774888 5.743796 0.976400 3.217456 35 H 2.844803 2.275920 6.218294 3.354301 4.120771 36 H 2.454510 7.238923 10.613582 6.056407 6.873075 37 H 4.424727 8.703133 11.371384 6.582770 7.281424 38 H 6.770793 10.780626 12.695127 7.988287 8.778785 39 H 7.115423 9.737788 9.787250 5.808013 7.447742 40 H 4.918460 7.365581 7.997113 3.640537 5.614202 41 H 6.570809 4.507722 2.585552 2.257605 3.774160 42 H 8.863664 4.503623 2.588884 5.988263 6.114445 43 H 7.352683 2.554186 4.505509 5.761391 5.438072 44 H 4.186813 2.294641 6.135019 3.358377 2.074482 45 H 3.531399 3.821048 6.767490 2.727195 2.041911 46 H 4.197082 4.643896 5.470846 2.616252 5.173628 47 H 3.436893 4.391520 6.571411 3.936279 5.960086 48 H 4.593307 3.476461 4.882451 3.361010 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430681 6.419201 0.000000 9 N 9.138684 11.217045 7.629191 0.000000 10 C 1.317411 1.358428 5.721556 9.899909 0.000000 11 C 2.201082 1.318472 5.658716 11.301905 2.086848 12 C 2.437046 3.602312 3.365558 10.023486 3.474633 13 C 3.303874 4.414909 2.970344 10.007223 4.296101 14 C 4.611638 5.898664 2.477258 10.047368 5.729755 15 C 5.740779 6.933427 3.180375 10.373154 6.783885 16 C 4.716246 6.434491 1.300155 8.886158 5.985940 17 C 6.047354 8.056317 2.302716 7.749956 7.359922 18 C 5.244143 7.367383 1.381576 6.857869 6.545423 19 C 8.212074 10.349618 6.489087 1.157180 9.059080 20 C 5.617472 7.852285 2.467264 5.384278 6.834057 21 C 6.519713 8.768096 3.729683 4.825831 7.691261 22 C 7.235721 9.480788 4.874562 3.504869 8.297561 23 C 7.158541 9.363107 5.087013 2.591483 8.126906 24 C 6.343781 8.507802 4.253811 3.506638 7.315471 25 C 5.520870 7.713445 2.875413 4.828103 6.628059 26 C 4.036646 4.379911 4.430531 11.347611 4.669403 27 C 4.412766 4.486473 5.193966 11.529037 4.795585 28 C 5.497104 5.065814 6.539951 12.845643 5.645955 29 C 6.187014 5.527412 7.208928 13.926451 6.320130 30 C 5.925663 5.437281 6.684400 13.786381 6.224632 31 C 4.917540 4.882532 5.358349 12.561328 5.447597 32 H 2.097935 2.150607 6.340532 9.595774 1.080922 33 H 3.229944 2.145012 6.156718 12.250665 3.146000 34 H 3.225613 5.004218 1.936114 8.158040 4.360071 35 H 5.091038 6.137941 3.317045 10.938859 6.149102 36 H 6.920529 8.950702 3.344906 7.700846 8.217696 37 H 6.888289 9.090953 4.065640 5.629525 8.084775 38 H 8.062931 10.287559 5.831202 3.485582 9.092197 39 H 6.602383 8.653002 4.894032 3.488956 7.453247 40 H 5.116567 7.203845 2.530377 5.641519 6.201770 41 H 4.204319 4.547556 4.946229 10.732431 4.596319 42 H 7.133396 6.252668 8.281697 14.929402 7.144988 43 H 6.718434 6.108062 7.438954 14.691276 6.991563 44 H 3.263191 3.959253 4.078578 10.952984 4.120612 45 H 2.518838 4.181069 2.755391 9.197146 3.745000 46 H 5.634521 6.954922 3.005734 9.655987 6.660071 47 H 6.637037 7.922925 3.472518 10.548026 7.742515 48 H 6.093257 6.951974 4.187400 11.338425 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551853 0.000000 14 C 4.799584 2.545371 1.563387 0.000000 15 C 5.894678 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976366 2.526770 1.506824 2.481730 17 C 7.235613 4.807762 4.826269 3.916738 4.666102 18 C 6.679421 4.390985 4.277589 3.673323 4.351214 19 C 10.347872 8.952920 8.929089 8.921621 9.276523 20 C 7.381926 5.363309 5.288550 4.937797 5.488809 21 C 8.360740 6.397272 6.525896 6.143978 6.774995 22 C 9.232027 7.472155 7.590723 7.341205 7.891822 23 C 9.231194 7.661799 7.625743 7.539924 7.941512 24 C 8.353620 6.824181 6.600962 6.600320 6.883978 25 C 7.386264 5.631954 5.349006 5.240467 5.573525 26 C 3.311762 2.515203 1.525466 2.537182 2.999006 27 C 3.726366 3.582291 2.535855 3.621206 3.663801 28 C 4.387843 4.717559 3.805883 4.764223 4.654428 29 C 4.697800 5.074812 4.347838 5.118534 5.095021 30 C 4.370269 4.385468 3.844170 4.417120 4.637808 31 C 3.680502 3.103679 2.557370 3.122408 3.617488 32 H 3.130246 4.461069 5.222074 6.632731 7.633727 33 H 1.080404 2.863027 3.589616 4.877034 5.918823 34 H 4.372601 2.656763 1.930885 2.491876 3.088201 35 H 4.918768 2.740787 2.164120 1.091901 2.153851 36 H 8.159149 5.768820 5.885707 4.952569 5.662787 37 H 8.603331 6.548634 6.813792 6.306286 7.047974 38 H 10.065445 8.330717 8.550143 8.270627 8.869501 39 H 8.601487 7.280867 6.943114 7.076749 7.226839 40 H 6.842846 5.148948 4.636369 4.618227 4.802277 41 H 4.011864 3.827216 2.732014 3.865207 3.817193 42 H 5.528081 6.121657 5.430623 6.168652 6.058319 43 H 5.016705 5.061876 4.689568 5.088410 5.348844 44 H 2.727286 1.089852 2.184439 2.817560 4.228832 45 H 3.299553 1.089373 2.176967 2.735081 4.180681 46 H 6.067398 4.219743 2.781297 2.168487 1.091173 47 H 6.848247 4.712324 3.512175 2.172051 1.091955 48 H 5.883340 4.245272 2.833550 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606427 5.700696 0.000000 20 C 3.598129 2.533381 1.473684 4.227100 0.000000 21 C 4.718028 3.027723 2.501160 3.716936 1.398887 22 C 5.973325 4.402725 3.771967 2.452171 2.418936 23 C 6.320399 5.197116 4.266404 1.434304 2.792797 24 C 5.541458 4.933467 3.763016 2.452834 2.418638 25 C 4.159886 3.753803 2.486929 3.718359 1.398057 26 C 3.869732 6.254631 5.764739 10.297686 6.772071 27 C 4.878532 7.245948 6.567123 10.543428 7.385571 28 C 6.128149 8.532915 7.915705 11.880067 8.763043 29 C 6.575901 8.988719 8.556738 12.921635 9.554523 30 C 5.869211 8.216303 7.963636 12.731329 9.095981 31 C 4.530115 6.858613 6.612031 11.486162 7.766591 32 H 6.769413 7.957553 7.055263 8.848994 7.132101 33 H 5.741949 7.651923 7.229664 11.267002 8.081226 34 H 2.453674 4.203970 3.189472 7.102004 3.792262 35 H 2.120112 4.265580 4.331560 9.799718 5.703171 36 H 3.490038 1.079229 2.204633 6.597059 2.932287 37 H 4.821018 2.742544 2.723921 4.582048 2.157934 38 H 6.859802 5.067305 4.644828 2.671891 3.401659 39 H 6.183455 5.870700 4.631869 2.673202 3.401299 40 H 3.782033 4.021513 2.685946 4.591381 2.147495 41 H 4.901560 7.150110 6.297527 9.789740 6.929758 42 H 7.639262 10.054104 9.632432 13.940143 10.624546 43 H 6.509125 8.770633 8.658554 13.618194 9.865810 44 H 3.392227 5.164236 5.014747 9.866620 6.127692 45 H 2.565428 3.951464 3.545413 8.112944 4.480141 46 H 2.769611 4.794690 4.199924 8.596345 5.102767 47 H 2.685556 4.465627 4.390913 9.442418 5.585121 48 H 3.436811 5.699328 5.407598 10.257431 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036409 9.076688 9.033590 7.932798 6.724834 27 C 8.709879 9.618357 9.377330 8.163383 7.079402 28 C 10.090013 11.000064 10.736950 9.502266 8.441026 29 C 10.843801 11.852834 11.716177 10.537006 9.395262 30 C 10.318880 11.426605 11.451807 10.367502 9.138376 31 C 8.964751 10.095013 10.179234 9.145872 7.886341 32 H 7.897639 8.335359 8.060529 7.304359 6.809299 33 H 9.087484 10.043680 10.099982 9.205151 8.157516 34 H 5.115479 6.004650 5.847305 4.733871 3.548329 35 H 6.797513 8.066116 8.394969 7.543249 6.170644 36 H 2.929028 4.246043 5.260261 5.270397 4.274558 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272985 9.067214 8.694550 7.427795 6.444707 42 H 11.920677 12.919060 12.754184 11.554677 10.434261 43 H 11.041207 12.201038 12.310011 11.272547 10.010956 44 H 7.082600 8.235384 8.546615 7.776907 6.547517 45 H 5.411784 6.506788 6.803255 6.090275 4.907018 46 H 6.456059 7.444786 7.324469 6.170525 4.939518 47 H 6.779971 7.937460 8.092205 7.129676 5.816565 48 H 7.837411 8.941982 8.944494 7.836987 6.554110 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640671 5.631281 6.456303 7.219584 7.227873 33 H 3.152494 3.658034 4.063078 4.065656 3.606326 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760878 4.035736 4.987509 5.043775 4.091855 36 H 7.308868 8.321405 9.603040 10.028557 9.212135 37 H 8.334641 9.148361 10.513988 11.153661 10.504659 38 H 10.052126 10.639406 12.022781 12.845455 12.372779 39 H 8.157780 8.204727 9.491528 10.619056 10.590749 40 H 5.910540 6.148729 7.488533 8.492645 8.328184 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734529 3.980736 4.912117 4.966490 4.032644 45 H 3.460643 4.489147 5.708238 6.127475 5.420827 46 H 3.319618 3.649781 4.730379 5.436772 5.220561 47 H 4.009140 4.725425 5.636429 5.960544 5.409206 48 H 2.672751 3.194909 3.929390 4.240275 3.855371 31 32 33 34 35 31 C 0.000000 32 H 6.486572 0.000000 33 H 3.113515 4.160248 0.000000 34 H 4.435658 4.990305 4.953295 0.000000 35 H 2.825546 7.126416 4.792949 3.492464 0.000000 36 H 7.857277 8.765774 8.580932 5.244067 5.209954 37 H 9.128962 8.358103 9.264630 5.643369 6.806753 38 H 11.025926 9.087184 10.880735 7.026868 8.932868 39 H 9.444513 7.352861 9.477969 5.018018 8.082233 40 H 7.134405 6.450987 7.574974 2.764749 5.631662 41 H 3.363251 5.289468 4.212920 3.180145 4.519875 42 H 3.383837 8.000947 4.830059 6.932881 6.050251 43 H 2.132238 8.015189 4.114556 6.555059 4.560110 44 H 2.794217 5.157318 2.689428 3.641579 2.568121 45 H 4.096460 4.594621 3.789566 2.555998 3.026355 46 H 4.243842 7.403124 6.244643 2.663200 3.059891 47 H 4.431887 8.588540 6.842322 3.894756 2.516297 48 H 3.073289 7.889843 5.746774 3.763176 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709061 2.456947 0.000000 39 H 6.282019 4.950821 4.296450 0.000000 40 H 4.743462 4.291362 4.950474 2.471197 0.000000 41 H 8.226058 8.822786 10.110563 7.366453 5.468144 42 H 11.089900 12.235976 13.916823 11.595893 9.511475 43 H 9.717342 11.142984 13.115251 11.548811 9.243345 44 H 6.059932 7.092757 9.040061 8.291425 6.109536 45 H 4.859956 5.513390 7.323182 6.660652 4.598754 46 H 5.802602 6.887159 8.469319 6.397217 4.059804 47 H 5.352910 6.961937 8.866379 7.548843 5.158658 48 H 6.692596 8.111356 9.929705 8.104600 5.718526 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471077 5.965387 4.506819 0.000000 45 H 4.571998 7.185134 6.065811 1.770809 0.000000 46 H 3.490997 6.391080 6.054246 4.763598 4.407403 47 H 4.894146 6.874319 5.987933 4.915776 4.826608 48 H 3.557131 5.135867 4.550696 4.420696 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724358 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784339833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000006 -0.000009 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1333 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 593. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000180 0.000000148 -0.000000193 2 9 0.000000260 0.000000552 0.000000285 3 9 0.000000231 0.000000770 0.000000166 4 8 0.000000026 0.000000256 0.000000003 5 7 0.000000249 0.000000141 0.000000561 6 7 0.000000201 -0.000000345 -0.000000017 7 7 0.000000299 0.000000214 0.000000882 8 7 -0.000000252 -0.000000209 -0.000000272 9 7 -0.000000578 -0.000001108 -0.000000825 10 6 0.000000211 -0.000000386 0.000000781 11 6 0.000000384 -0.000000295 0.000000514 12 6 0.000000091 -0.000000200 0.000000250 13 6 0.000000167 0.000000738 -0.000000149 14 6 -0.000000045 0.000000140 0.000000119 15 6 0.000000096 0.000000530 -0.000000167 16 6 -0.000000135 0.000000087 -0.000000193 17 6 -0.000000295 -0.000000225 -0.000000198 18 6 -0.000000034 -0.000000180 -0.000000325 19 6 -0.000000148 -0.000001383 -0.000000132 20 6 -0.000000181 -0.000000636 -0.000000260 21 6 -0.000000189 -0.000000599 -0.000000397 22 6 -0.000000246 -0.000000985 -0.000000532 23 6 -0.000000520 -0.000000796 -0.000000643 24 6 -0.000000368 -0.000000675 -0.000000361 25 6 -0.000000491 -0.000000560 -0.000000338 26 6 0.000000071 0.000000376 0.000000284 27 6 0.000000138 0.000000503 0.000000145 28 6 0.000000095 0.000000561 0.000000382 29 6 0.000000348 0.000000904 0.000000226 30 6 0.000000270 0.000000764 0.000000288 31 6 0.000000247 0.000000591 0.000000522 32 1 0.000000304 -0.000000354 0.000000566 33 1 0.000000311 0.000000252 0.000000540 34 1 0.000000038 -0.000000224 0.000000062 35 1 -0.000000030 0.000000428 -0.000000035 36 1 -0.000000154 -0.000000246 -0.000000252 37 1 -0.000000294 -0.000000599 -0.000000289 38 1 -0.000000325 -0.000001025 -0.000000417 39 1 -0.000000342 -0.000000690 -0.000000488 40 1 -0.000000227 -0.000000256 -0.000000459 41 1 0.000000079 0.000000388 0.000000007 42 1 0.000000286 0.000001008 0.000000370 43 1 0.000000334 0.000000949 0.000000374 44 1 0.000000230 0.000000285 0.000000241 45 1 0.000000213 -0.000000029 0.000000242 46 1 -0.000000236 0.000000371 -0.000000338 47 1 -0.000000226 0.000000432 -0.000000355 48 1 -0.000000040 0.000000617 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000105 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= 3.55D-11 DEPred=-2.98D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.68596895D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Quartic linear search produced a step of -0.80569. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 0.00000 0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 0.00000 1.85538 A18 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.241349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976135 7.927265 6.670276 2 9 0 -1.999784 10.813993 2.821647 3 9 0 2.357975 9.390865 -0.063542 4 8 0 1.085915 8.421965 4.459199 5 7 0 1.126920 11.192016 5.092790 6 7 0 2.131399 10.913706 5.954349 7 7 0 2.718912 12.602303 4.576999 8 7 0 -0.490002 7.382037 6.489536 9 7 0 3.765236 4.253745 11.995101 10 6 0 3.058266 11.782572 5.605692 11 6 0 1.499063 12.197944 4.282329 12 6 0 -0.103093 10.428078 5.111493 13 6 0 -0.055682 9.191857 4.174607 14 6 0 -1.349050 8.335757 4.370750 15 6 0 -1.361807 7.112866 3.442866 16 6 0 -1.474878 7.878247 5.800914 17 6 0 -2.192344 7.232034 8.032919 18 6 0 -0.872888 7.015630 7.765425 19 6 0 2.983644 4.723218 11.282518 20 6 0 0.122262 6.433584 8.683381 21 6 0 -0.113968 6.374924 10.060930 22 6 0 0.817837 5.813044 10.915500 23 6 0 2.013633 5.304229 10.400059 24 6 0 2.264822 5.365326 9.026995 25 6 0 1.323990 5.926378 8.180237 26 6 0 0.064273 9.651577 2.725017 27 6 0 1.173749 9.302386 1.959468 28 6 0 1.274963 9.743787 0.651895 29 6 0 0.308083 10.531838 0.054435 30 6 0 -0.803981 10.887746 0.806871 31 6 0 -0.902309 10.445333 2.112531 32 1 0 4.010766 11.832255 6.114285 33 1 0 0.857148 12.599586 3.511680 34 1 0 0.928661 7.988723 5.319973 35 1 0 -2.207871 8.968109 4.136642 36 1 0 -2.742470 7.007114 8.933756 37 1 0 -1.027083 6.786630 10.475320 38 1 0 0.628450 5.773508 11.981768 39 1 0 3.192760 4.971419 8.629091 40 1 0 1.513683 5.968951 7.115008 41 1 0 1.952159 8.688736 2.391535 42 1 0 0.426734 10.856153 -0.972145 43 1 0 -1.595490 11.502509 0.395464 44 1 0 -0.928329 11.083148 4.832843 45 1 0 -0.246561 10.104549 6.141775 46 1 0 -0.475964 6.499781 3.616262 47 1 0 -2.249456 6.504250 3.627342 48 1 0 -1.371516 7.421341 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714308 5.416611 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475593 3.882945 5.598875 2.841883 0.000000 6 N 5.959722 5.185598 6.211714 3.088249 1.352301 7 N 7.659722 5.342789 5.654929 4.489519 2.188467 8 N 2.551626 5.245109 7.422209 2.772586 4.368211 9 N 9.343158 12.665882 13.182612 9.019016 10.136184 10 C 7.239525 5.854307 6.192809 4.061809 2.083728 11 C 6.630866 4.036191 5.244427 3.802629 1.344331 12 C 4.115609 2.998293 5.823543 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498448 14 C 2.846418 2.994132 5.875222 2.438096 3.848374 15 C 3.699389 3.806740 5.596513 2.956014 5.055242 16 C 1.735502 4.215467 7.167330 2.941681 4.272219 17 C 1.718857 6.326521 9.535126 4.993435 5.945026 18 C 2.540488 6.335488 8.796189 4.092166 5.346439 19 C 8.188874 11.555018 12.284603 7.989981 9.143605 20 C 3.985441 7.619120 9.500136 4.767179 6.045193 21 C 4.700882 8.698784 10.849485 6.083542 7.030405 22 C 6.073391 9.922648 11.649558 6.968656 7.933022 23 C 6.759393 10.193005 11.238600 6.773091 7.976178 24 C 6.291684 9.294148 9.942409 5.621176 7.122016 25 C 4.977409 7.978141 9.001760 4.486731 6.107218 26 C 5.270902 2.370839 3.620097 2.358620 3.018033 27 C 6.426835 3.619339 2.345802 2.651700 3.659317 28 C 7.588972 4.071502 1.345110 4.034664 4.673417 29 C 7.831937 3.614321 2.348999 4.945557 5.146974 30 C 6.918253 2.344078 3.605030 4.794922 4.710632 31 C 5.604861 1.357647 4.059144 3.681562 3.682017 32 H 8.023394 6.928566 6.845264 4.787916 3.125688 33 H 6.819192 3.438974 5.032950 4.289831 2.133996 34 H 4.132134 4.774890 5.743794 0.976401 3.217453 35 H 2.844800 2.275918 6.218297 3.354302 4.120778 36 H 2.454510 7.238908 10.613585 6.056401 6.873035 37 H 4.424727 8.703133 11.371380 6.582765 7.281400 38 H 6.770793 10.780627 12.695118 7.988282 8.778765 39 H 7.115423 9.737792 9.787249 5.808017 7.447748 40 H 4.918460 7.365584 7.997118 3.640547 5.614210 41 H 6.570810 4.507723 2.585551 2.257605 3.774150 42 H 8.863662 4.503623 2.588884 5.988262 6.114450 43 H 7.352674 2.554187 4.505509 5.761391 5.438087 44 H 4.186797 2.294639 6.134998 3.358376 2.074481 45 H 3.531353 3.821041 6.767489 2.727204 2.041911 46 H 4.197091 4.643906 5.470881 2.616257 5.173629 47 H 3.436930 4.391511 6.571423 3.936282 5.960084 48 H 4.593330 3.476469 4.882453 3.360993 5.266107 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430671 6.419197 0.000000 9 N 9.138665 11.217016 7.629189 0.000000 10 C 1.317411 1.358429 5.721546 9.899879 0.000000 11 C 2.201082 1.318472 5.658718 11.301888 2.086848 12 C 2.437046 3.602312 3.365570 10.023493 3.474633 13 C 3.303871 4.414910 2.970349 10.007222 4.296100 14 C 4.611630 5.898666 2.477257 10.047362 5.729751 15 C 5.740768 6.933429 3.180361 10.373133 6.783879 16 C 4.716226 6.434481 1.300155 8.886156 5.985922 17 C 6.047306 8.056277 2.302716 7.749958 7.359873 18 C 5.244114 7.367361 1.381575 6.857869 6.545392 19 C 8.212056 10.349592 6.489085 1.157180 9.059051 20 C 5.617449 7.852264 2.467263 5.384278 6.834029 21 C 6.519679 8.768064 3.729683 4.825831 7.691220 22 C 7.235691 9.480755 4.874561 3.504870 8.297521 23 C 7.158523 9.363084 5.087010 2.591484 8.126878 24 C 6.343774 8.507790 4.253808 3.506638 7.315457 25 C 5.520863 7.713437 2.875410 4.828103 6.628047 26 C 4.036653 4.379924 4.430534 11.347607 4.669414 27 C 4.412768 4.486474 5.193970 11.529030 4.795590 28 C 5.497109 5.065821 6.539955 12.845635 5.645965 29 C 6.187025 5.527431 7.208932 13.926445 6.320149 30 C 5.925677 5.437310 6.684404 13.786378 6.224656 31 C 4.917552 4.882557 5.358353 12.561327 5.447617 32 H 2.097935 2.150607 6.340517 9.595733 1.080922 33 H 3.229944 2.145013 6.156725 12.250653 3.146001 34 H 3.225606 5.004211 1.936117 8.158037 4.360062 35 H 5.091038 6.137953 3.317047 10.938858 6.149106 36 H 6.920472 8.950652 3.344906 7.700852 8.217636 37 H 6.888247 9.090914 4.065642 5.629526 8.084726 38 H 8.062895 10.287520 5.831202 3.485583 9.092150 39 H 6.602386 8.652998 4.894028 3.488956 7.453243 40 H 5.116571 7.203847 2.530372 5.641519 6.201770 41 H 4.204315 4.547545 4.946233 10.732422 4.596314 42 H 7.133408 6.252689 8.281700 14.929396 7.145009 43 H 6.718451 6.108097 7.438958 14.691274 6.991591 44 H 3.263192 3.959249 4.078601 10.953002 4.120610 45 H 2.518840 4.181068 2.755408 9.197166 3.745000 46 H 5.634511 6.954927 3.005707 9.655952 6.660067 47 H 6.637029 7.922927 3.472513 10.548019 7.742510 48 H 6.093242 6.951974 4.187385 11.338396 6.996019 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545371 1.563387 0.000000 15 C 5.894683 3.919095 2.561955 1.535120 0.000000 16 C 5.459872 2.976362 2.526769 1.506824 2.481730 17 C 7.235583 4.807743 4.826261 3.916738 4.666110 18 C 6.679407 4.390984 4.277588 3.673321 4.351209 19 C 10.347857 8.952928 8.929089 8.921616 9.276504 20 C 7.381915 5.363315 5.288551 4.937794 5.488797 21 C 8.360720 6.397272 6.525894 6.143976 6.774986 22 C 9.232008 7.472158 7.590721 7.341202 7.891809 23 C 9.231181 7.661807 7.625744 7.539919 7.941493 24 C 8.353616 6.824194 6.600965 6.600315 6.883955 25 C 7.386262 5.631967 5.349010 5.240462 5.573504 26 C 3.311771 2.515201 1.525466 2.537183 2.999010 27 C 3.726362 3.582286 2.535855 3.621210 3.663811 28 C 4.387842 4.717553 3.805883 4.764228 4.654440 29 C 4.697811 5.074807 4.347838 5.118538 5.095033 30 C 4.370290 4.385465 3.844169 4.417123 4.637818 31 C 3.680524 3.103678 2.557370 3.122409 3.617494 32 H 3.130246 4.461069 5.222073 6.632725 7.633718 33 H 1.080404 2.863026 3.589617 4.877043 5.918834 34 H 4.372596 2.656771 1.930886 2.491872 3.088187 35 H 4.918782 2.740791 2.164122 1.091901 2.153851 36 H 8.159111 5.768795 5.885697 4.952569 5.662799 37 H 8.603306 6.548629 6.813789 6.306286 7.047971 38 H 10.065420 8.330717 8.550140 8.270624 8.869490 39 H 8.601488 7.280883 6.943118 7.076742 7.226812 40 H 6.842852 5.148965 4.636376 4.618221 4.802251 41 H 4.011850 3.827211 2.732014 3.865212 3.817202 42 H 5.528091 6.121652 5.430623 6.168657 6.058332 43 H 5.016733 5.061875 4.689568 5.088412 5.348852 44 H 2.727282 1.089852 2.184439 2.817569 4.228839 45 H 3.299551 1.089373 2.176968 2.735076 4.180676 46 H 6.067407 4.219747 2.781305 2.168488 1.091173 47 H 6.848251 4.712325 3.512175 2.172051 1.091955 48 H 5.883343 4.245268 2.833542 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027723 2.501160 3.716937 1.398887 22 C 5.973324 4.402726 3.771967 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254625 5.764738 10.297684 6.772071 27 C 4.878535 7.245947 6.567124 10.543423 7.385571 28 C 6.128152 8.532914 7.915707 11.880061 8.763043 29 C 6.575904 8.988718 8.556739 12.921631 9.554524 30 C 5.869212 8.216298 7.963636 12.731327 9.095982 31 C 4.530114 6.858606 6.612030 11.486161 7.766592 32 H 6.769392 7.957497 7.055226 8.848956 7.132065 33 H 5.741949 7.651903 7.229657 11.266992 8.081221 34 H 2.453672 4.203966 3.189471 7.102002 3.792262 35 H 2.120113 4.265580 4.331561 9.799718 5.703172 36 H 3.490038 1.079229 2.204633 6.597064 2.932288 37 H 4.821019 2.742543 2.723922 4.582049 2.157934 38 H 6.859801 5.067305 4.644828 2.671891 3.401659 39 H 6.183452 5.870702 4.631869 2.673202 3.401298 40 H 3.782030 4.021514 2.685945 4.591381 2.147494 41 H 4.901564 7.150112 6.297529 9.789733 6.929759 42 H 7.639265 10.054103 9.632433 13.940138 10.624547 43 H 6.509125 8.770627 8.658554 13.618194 9.865811 44 H 3.392237 5.164233 5.014760 9.866639 6.127710 45 H 2.565418 3.951435 3.545412 8.112965 4.480153 46 H 2.769602 4.794686 4.199905 8.596310 5.102740 47 H 2.685564 4.465651 4.390921 9.442412 5.585121 48 H 3.436811 5.699337 5.407592 10.257404 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076685 9.033589 7.932799 6.724836 27 C 8.709876 9.618352 9.377327 8.163383 7.079405 28 C 10.090010 11.000059 10.736946 9.502265 8.441027 29 C 10.843800 11.852831 11.716174 10.537006 9.395264 30 C 10.318879 11.426604 11.451807 10.367502 9.138378 31 C 8.964750 10.095012 10.179234 9.145873 7.886343 32 H 7.897588 8.335308 8.060492 7.304339 6.809281 33 H 9.087473 10.043668 10.099974 9.205149 8.157517 34 H 5.115476 6.004647 5.847303 4.733873 3.548333 35 H 6.797515 8.066118 8.394969 7.543247 6.170642 36 H 2.929028 4.246045 5.260265 5.270402 4.274562 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067209 8.694546 7.427795 6.444710 42 H 11.920675 12.919056 12.754181 11.554676 10.434263 43 H 11.041207 12.201038 12.310011 11.272548 10.010958 44 H 7.082616 8.235400 8.546634 7.776929 6.547539 45 H 5.411789 6.506798 6.803274 6.090302 4.907043 46 H 6.456034 7.444757 7.324435 6.170488 4.939483 47 H 6.779977 7.937462 8.092199 7.129664 5.816554 48 H 7.837400 8.941965 8.944469 7.836956 6.554083 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631289 6.456316 7.219607 7.227899 33 H 3.152499 3.658023 4.063069 4.065660 3.606346 34 H 3.200945 3.616458 4.999112 5.880343 5.636884 35 H 2.760879 4.035738 4.987511 5.043777 4.091856 36 H 7.308860 8.321403 9.603039 10.028554 9.212128 37 H 8.334638 9.148357 10.513985 11.153658 10.504658 38 H 10.052122 10.639400 12.022775 12.845451 12.372777 39 H 8.157782 8.204727 9.491527 10.619055 10.590750 40 H 5.910545 6.148734 7.488537 8.492649 8.328187 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980720 4.912098 4.966471 4.032628 45 H 3.460642 4.489147 5.708236 6.127472 5.420822 46 H 3.319637 3.649810 4.730411 5.436803 5.220585 47 H 4.009139 4.725431 5.636436 5.960548 5.409204 48 H 2.672747 3.194905 3.929392 4.240284 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486593 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990294 4.953292 0.000000 35 H 2.825546 7.126419 4.792969 3.492463 0.000000 36 H 7.857268 8.765706 8.580904 5.244063 5.209952 37 H 9.128961 8.358043 9.264614 5.643365 6.806758 38 H 11.025924 9.087124 10.880719 7.026864 8.932871 39 H 9.444515 7.352853 9.477970 5.018021 8.082230 40 H 7.134408 6.450984 7.574981 2.764757 5.631658 41 H 3.363252 5.289465 4.212900 3.180143 4.519878 42 H 3.383837 8.000972 4.830062 6.932880 6.050253 43 H 2.132238 8.015220 4.114585 6.555060 4.560110 44 H 2.794205 5.157317 2.689421 3.641590 2.568135 45 H 4.096455 4.594622 3.789563 2.556017 3.026350 46 H 4.243861 7.403117 6.244657 2.663184 3.059892 47 H 4.431883 8.588533 6.842331 3.894752 2.516290 48 H 3.073294 7.889831 5.746783 3.763152 2.474105 36 37 38 39 40 36 H 0.000000 37 H 2.316805 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471197 0.000000 41 H 8.226059 8.822781 10.110555 7.366454 5.468152 42 H 11.089898 12.235974 13.916818 11.595892 9.511479 43 H 9.717333 11.142984 13.115250 11.548813 9.243348 44 H 6.059922 7.092769 9.040076 8.291448 6.109559 45 H 4.859921 5.513385 7.323188 6.660683 4.598784 46 H 5.802601 6.887140 8.469291 6.397177 4.059765 47 H 5.352940 6.961950 8.866384 7.548826 5.158641 48 H 6.692610 8.111352 9.929691 8.104562 5.718493 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965367 4.506806 0.000000 45 H 4.572001 7.185130 6.065805 1.770810 0.000000 46 H 3.491025 6.391112 6.054268 4.763608 4.407402 47 H 4.894156 6.874324 5.987929 4.915783 4.826605 48 H 3.557123 5.135877 4.550709 4.420700 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791823734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000033 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000014 0.000009 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000000049 -0.000000250 2 9 0.000000228 0.000000534 0.000000329 3 9 0.000000118 0.000000751 0.000000224 4 8 -0.000000212 -0.000000029 0.000000285 5 7 0.000000086 0.000000179 0.000000691 6 7 0.000000110 -0.000000268 0.000000122 7 7 0.000000234 0.000000132 0.000000810 8 7 -0.000000133 -0.000000034 -0.000000234 9 7 -0.000000443 -0.000001245 -0.000000645 10 6 0.000000341 -0.000000335 0.000000667 11 6 0.000000484 -0.000000206 0.000000341 12 6 0.000000258 0.000000176 0.000000203 13 6 0.000000170 0.000000148 0.000000054 14 6 0.000000001 0.000000159 -0.000000151 15 6 -0.000000136 0.000000450 -0.000000260 16 6 -0.000000115 0.000000277 -0.000000153 17 6 -0.000000224 -0.000000131 -0.000000110 18 6 -0.000000123 -0.000000279 -0.000000368 19 6 -0.000000447 -0.000001172 -0.000000477 20 6 -0.000000220 -0.000000484 -0.000000280 21 6 -0.000000274 -0.000000653 -0.000000315 22 6 -0.000000293 -0.000000937 -0.000000404 23 6 -0.000000321 -0.000000902 -0.000000476 24 6 -0.000000354 -0.000000683 -0.000000423 25 6 -0.000000282 -0.000000552 -0.000000421 26 6 0.000000227 0.000000566 0.000000147 27 6 0.000000047 0.000000411 0.000000086 28 6 0.000000326 0.000000603 0.000000155 29 6 0.000000230 0.000000852 0.000000301 30 6 0.000000279 0.000000795 0.000000357 31 6 0.000000278 0.000000594 0.000000329 32 1 0.000000283 -0.000000374 0.000000600 33 1 0.000000358 0.000000285 0.000000661 34 1 0.000000043 0.000000092 -0.000000199 35 1 0.000000125 0.000000506 0.000000027 36 1 -0.000000149 -0.000000313 -0.000000266 37 1 -0.000000251 -0.000000654 -0.000000317 38 1 -0.000000335 -0.000001050 -0.000000417 39 1 -0.000000334 -0.000000704 -0.000000485 40 1 -0.000000267 -0.000000307 -0.000000383 41 1 0.000000064 0.000000374 0.000000060 42 1 0.000000332 0.000000999 0.000000358 43 1 0.000000333 0.000000955 0.000000435 44 1 0.000000132 0.000000134 0.000000480 45 1 0.000000203 -0.000000060 0.000000217 46 1 -0.000000136 0.000000378 -0.000000392 47 1 -0.000000119 0.000000483 -0.000000315 48 1 -0.000000054 0.000000590 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001245 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000062 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= 3.64D-12 DEPred=-1.24D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.52035456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 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D84 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 -0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.068674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927250 6.670272 2 9 0 -1.999778 10.813995 2.821651 3 9 0 2.357979 9.390865 -0.063539 4 8 0 1.085911 8.421953 4.459199 5 7 0 1.126925 11.192010 5.092788 6 7 0 2.131409 10.913698 5.954340 7 7 0 2.718912 12.602302 4.576995 8 7 0 -0.490006 7.382040 6.489537 9 7 0 3.765245 4.253764 11.995100 10 6 0 3.058273 11.782568 5.605683 11 6 0 1.499064 12.197939 4.282327 12 6 0 -0.103087 10.428071 5.111497 13 6 0 -0.055682 9.191851 4.174608 14 6 0 -1.349055 8.335758 4.370750 15 6 0 -1.361822 7.112870 3.442862 16 6 0 -1.474883 7.878245 5.800913 17 6 0 -2.192351 7.232022 8.032915 18 6 0 -0.872893 7.015627 7.765424 19 6 0 2.983650 4.723232 11.282518 20 6 0 0.122259 6.433586 8.683381 21 6 0 -0.113974 6.374918 10.060929 22 6 0 0.817834 5.813040 10.915499 23 6 0 2.013636 5.304238 10.400059 24 6 0 2.264827 5.365344 9.026996 25 6 0 1.323992 5.926391 8.180238 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173750 9.302381 1.959469 28 6 0 1.274966 9.743787 0.651898 29 6 0 0.308089 10.531842 0.054440 30 6 0 -0.803975 10.887751 0.806876 31 6 0 -0.902304 10.445334 2.112535 32 1 0 4.010775 11.832250 6.114273 33 1 0 0.857144 12.599584 3.511682 34 1 0 0.928657 7.988717 5.319975 35 1 0 -2.207872 8.968116 4.136646 36 1 0 -2.742477 7.007095 8.933751 37 1 0 -1.027093 6.786614 10.475319 38 1 0 0.628444 5.773499 11.981767 39 1 0 3.192770 4.971447 8.629092 40 1 0 1.513688 5.968971 7.115009 41 1 0 1.952158 8.688729 2.391536 42 1 0 0.426742 10.856160 -0.972139 43 1 0 -1.595482 11.502516 0.395471 44 1 0 -0.928326 11.083141 4.832855 45 1 0 -0.246546 10.104539 6.141779 46 1 0 -0.475977 6.499784 3.616248 47 1 0 -2.249469 6.504254 3.627345 48 1 0 -1.371540 7.421348 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909019 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475608 3.882941 5.598868 2.841889 0.000000 6 N 5.959742 5.185594 6.211700 3.088252 1.352301 7 N 7.659737 5.342782 5.654923 4.489531 2.188467 8 N 2.551626 5.245103 7.422210 2.772581 4.368208 9 N 9.343158 12.665871 13.182601 9.019004 10.136168 10 C 7.239544 5.854301 6.192796 4.061818 2.083728 11 C 6.630878 4.036183 5.244421 3.802637 1.344332 12 C 4.115621 2.998294 5.823541 2.421511 1.448061 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848375 15 C 3.699381 3.806733 5.596519 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326523 9.535129 4.993434 5.945036 18 C 2.540488 6.335484 8.796190 4.092162 5.346441 19 C 8.188875 11.555008 12.284595 7.989971 9.143592 20 C 3.985441 7.619115 9.500135 4.767174 6.045190 21 C 4.700883 8.698782 10.849486 6.083540 7.030408 22 C 6.073392 9.922644 11.649556 6.968652 7.933021 23 C 6.759393 10.192997 11.238594 6.773082 7.976168 24 C 6.291683 9.294136 9.942400 5.621163 7.121998 25 C 4.977409 7.978131 9.001753 4.486719 6.107203 26 C 5.270907 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651701 3.659313 28 C 7.588976 4.071502 1.345110 4.034665 4.673411 29 C 7.831942 3.614321 2.348999 4.945557 5.146966 30 C 6.918257 2.344078 3.605030 4.794923 4.710624 31 C 5.604866 1.357647 4.059144 3.681562 3.682011 32 H 8.023415 6.928560 6.845250 4.787925 3.125689 33 H 6.819200 3.438965 5.032950 4.289840 2.133996 34 H 4.132136 4.774888 5.743797 0.976400 3.217454 35 H 2.844803 2.275914 6.218301 3.354302 4.120775 36 H 2.454510 7.238912 10.613587 6.056401 6.873048 37 H 4.424729 8.703134 11.371383 6.582767 7.281411 38 H 6.770795 10.780625 12.695118 7.988280 8.778769 39 H 7.115422 9.737777 9.787235 5.808000 7.447723 40 H 4.918458 7.365570 7.997108 3.640528 5.614187 41 H 6.570813 4.507722 2.585552 2.257606 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114441 43 H 7.352679 2.554187 4.505509 5.761391 5.438079 44 H 4.186801 2.294644 6.135004 3.358376 2.074482 45 H 3.531373 3.821046 6.767485 2.727198 2.041910 46 H 4.197088 4.643896 5.470877 2.616256 5.173630 47 H 3.436914 4.391509 6.571433 3.936281 5.960085 48 H 4.593320 3.476459 4.882469 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430672 6.419198 0.000000 9 N 9.138650 11.217004 7.629188 0.000000 10 C 1.317411 1.358429 5.721549 9.899866 0.000000 11 C 2.201082 1.318472 5.658715 11.301874 2.086848 12 C 2.437045 3.602312 3.365561 10.023475 3.474633 13 C 3.303871 4.414913 2.970345 10.007211 4.296103 14 C 4.611633 5.898668 2.477257 10.047361 5.729755 15 C 5.740773 6.933434 3.180368 10.373142 6.783885 16 C 4.716233 6.434486 1.300155 8.886155 5.985929 17 C 6.047323 8.056290 2.302716 7.749960 7.359889 18 C 5.244122 7.367366 1.381575 6.857869 6.545401 19 C 8.212044 10.349583 6.489084 1.157180 9.059042 20 C 5.617451 7.852266 2.467263 5.384278 6.834033 21 C 6.519689 8.768072 3.729683 4.825832 7.691232 22 C 7.235696 9.480760 4.874561 3.504870 8.297528 23 C 7.158515 9.363078 5.087010 2.591483 8.126873 24 C 6.343757 8.507777 4.253807 3.506637 7.315443 25 C 5.520849 7.713427 2.875408 4.828102 6.628037 26 C 4.036647 4.379922 4.430531 11.347596 4.669410 27 C 4.412759 4.486474 5.193968 11.529019 4.795584 28 C 5.497097 5.065815 6.539954 12.845624 5.645954 29 C 6.187012 5.527420 7.208930 13.926433 6.320136 30 C 5.925667 5.437299 6.684400 13.786366 6.224644 31 C 4.917545 4.882549 5.358349 12.561316 5.447610 32 H 2.097936 2.150607 6.340522 9.595721 1.080922 33 H 3.229944 2.145013 6.156720 12.250638 3.146001 34 H 3.225607 5.004218 1.936114 8.158027 4.360068 35 H 5.091037 6.137949 3.317046 10.938855 6.149105 36 H 6.920492 8.950667 3.344906 7.700854 8.217656 37 H 6.888266 9.090930 4.065643 5.629527 8.084746 38 H 8.062904 10.287529 5.831203 3.485584 9.092162 39 H 6.602358 8.652975 4.894027 3.488954 7.453218 40 H 5.116547 7.203829 2.530369 5.641519 6.201751 41 H 4.204306 4.547548 4.946232 10.732411 4.596310 42 H 7.133394 6.252675 8.281699 14.929384 7.144993 43 H 6.718441 6.108083 7.438954 14.691263 6.991579 44 H 3.263192 3.959251 4.078586 10.952979 4.120611 45 H 2.518838 4.181066 2.755396 9.197141 3.744998 46 H 5.634515 6.954932 3.005721 9.655968 6.660073 47 H 6.637032 7.922931 3.472515 10.548024 7.742515 48 H 6.093250 6.951983 4.187392 11.338408 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919096 2.561956 1.535120 0.000000 16 C 5.459874 2.976362 2.526769 1.506824 2.481730 17 C 7.235592 4.807748 4.826264 3.916739 4.666108 18 C 6.679409 4.390980 4.277587 3.673322 4.351213 19 C 10.347846 8.952912 8.929080 8.921615 9.276513 20 C 7.381913 5.363306 5.288547 4.937795 5.488803 21 C 8.360724 6.397269 6.525893 6.143978 6.774991 22 C 9.232009 7.472151 7.590718 7.341203 7.891816 23 C 9.231173 7.661793 7.625736 7.539919 7.941502 24 C 8.353600 6.824174 6.600953 6.600313 6.883965 25 C 7.386249 5.631949 5.349000 5.240461 5.573514 26 C 3.311768 2.515201 1.525466 2.537184 2.999011 27 C 3.726360 3.582285 2.535855 3.621212 3.663815 28 C 4.387836 4.717552 3.805883 4.764230 4.654444 29 C 4.697801 5.074806 4.347838 5.118539 5.095034 30 C 4.370279 4.385465 3.844169 4.417122 4.637816 31 C 3.680516 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222076 6.632730 7.633726 33 H 1.080404 2.863027 3.589619 4.877041 5.918833 34 H 4.372600 2.656766 1.930886 2.491875 3.088196 35 H 4.918776 2.740789 2.164122 1.091901 2.153851 36 H 8.159122 5.768802 5.885700 4.952570 5.662796 37 H 8.603317 6.548632 6.813792 6.306288 7.047974 38 H 10.065425 8.330713 8.550139 8.270626 8.869496 39 H 8.601465 7.280858 6.943103 7.076740 7.226824 40 H 6.842832 5.148941 4.636360 4.618218 4.802262 41 H 4.011850 3.827209 2.732014 3.865215 3.817209 42 H 5.528079 6.121650 5.430623 6.168658 6.058334 43 H 5.016720 5.061875 4.689567 5.088411 5.348849 44 H 2.727285 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735078 4.180678 46 H 6.067406 4.219745 2.781302 2.168488 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833547 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254627 5.764737 10.297674 6.772067 27 C 4.878536 7.245949 6.567123 10.543414 7.385568 28 C 6.128154 8.532917 7.915707 11.880052 8.763041 29 C 6.575904 8.988720 8.556738 12.921622 9.554521 30 C 5.869211 8.216300 7.963635 12.731318 9.095978 31 C 4.530113 6.858608 6.612028 11.486152 7.766587 32 H 6.769401 7.957516 7.055237 8.848948 7.132072 33 H 5.741949 7.651908 7.229656 11.266980 8.081217 34 H 2.453673 4.203965 3.189469 7.101993 3.792257 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821021 2.742544 2.723922 4.582049 2.157934 38 H 6.859803 5.067307 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789724 6.929756 42 H 7.639266 10.054105 9.632433 13.940129 10.624544 43 H 6.509124 8.770630 8.658552 13.618184 9.865807 44 H 3.392229 5.164229 5.014749 9.866618 6.127695 45 H 2.565421 3.951444 3.545407 8.112942 4.480141 46 H 2.769608 4.794691 4.199917 8.596327 5.102755 47 H 2.685560 4.465642 4.390918 9.442417 5.585122 48 H 3.436812 5.699335 5.407596 10.257416 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076683 9.033581 7.932788 6.724827 27 C 8.709875 9.618350 9.377320 8.163372 7.079396 28 C 10.090010 11.000057 10.736940 9.502255 8.441020 29 C 10.843799 11.852828 11.716167 10.536996 9.395256 30 C 10.318878 11.426601 11.451799 10.367492 9.138369 31 C 8.964749 10.095009 10.179226 9.145862 7.886334 32 H 7.897603 8.335319 8.060489 7.304326 6.809273 33 H 9.087474 10.043666 10.099965 9.205134 8.157504 34 H 5.115474 6.004643 5.847295 4.733861 3.548321 35 H 6.797515 8.066117 8.394967 7.543244 6.170639 36 H 2.929029 4.246046 5.260266 5.270403 4.274562 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272981 9.067206 8.694539 7.427785 6.444701 42 H 11.920675 12.919054 12.754174 11.554666 10.434255 43 H 11.041205 12.201034 12.310003 11.272538 10.010949 44 H 7.082605 8.235386 8.546615 7.776905 6.547517 45 H 5.411782 6.506787 6.803254 6.090275 4.907018 46 H 6.456047 7.444772 7.324452 6.170507 4.939501 47 H 6.779975 7.937463 8.092204 7.129672 5.816561 48 H 7.837406 8.941973 8.944480 7.836970 6.554095 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640679 5.631282 6.456304 7.219592 7.227887 33 H 3.152499 3.658026 4.063068 4.065654 3.606337 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760880 4.035740 4.987514 5.043779 4.091856 36 H 7.308863 8.321405 9.603042 10.028557 9.212131 37 H 8.334641 9.148360 10.513988 11.153661 10.504660 38 H 10.052121 10.639399 12.022774 12.845450 12.372775 39 H 8.157767 8.204713 9.491513 10.619041 10.590736 40 H 5.910531 6.148721 7.488526 8.492638 8.328174 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980726 4.912105 4.966478 4.032635 45 H 3.460641 4.489144 5.708234 6.127471 5.420824 46 H 3.319630 3.649804 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636444 5.960555 5.409209 48 H 2.672753 3.194918 3.929405 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486586 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990301 4.953295 0.000000 35 H 2.825545 7.126419 4.792960 3.492464 0.000000 36 H 7.857271 8.765728 8.580911 5.244062 5.209954 37 H 9.128963 8.358067 9.264621 5.643366 6.806759 38 H 11.025923 9.087140 10.880720 7.026862 8.932871 39 H 9.444501 7.352828 9.477949 5.018006 8.082226 40 H 7.134395 6.450966 7.574962 2.764739 5.631654 41 H 3.363251 5.289461 4.212906 3.180146 4.519881 42 H 3.383837 8.000955 4.830055 6.932881 6.050255 43 H 2.132238 8.015206 4.114573 6.555060 4.560110 44 H 2.794212 5.157317 2.689425 3.641584 2.568127 45 H 4.096458 4.594619 3.789564 2.556006 3.026353 46 H 4.243851 7.403125 6.244654 2.663194 3.059891 47 H 4.431886 8.588539 6.842330 3.894755 2.516293 48 H 3.073292 7.889843 5.746784 3.763166 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316806 0.000000 38 H 4.709063 2.456947 0.000000 39 H 6.282025 4.950821 4.296449 0.000000 40 H 4.743466 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822785 10.110555 7.366439 5.468139 42 H 11.089901 12.235977 13.916817 11.595879 9.511468 43 H 9.717337 11.142986 13.115248 11.548799 9.243336 44 H 6.059920 7.092763 9.040064 8.291420 6.109533 45 H 4.859932 5.513388 7.323181 6.660650 4.598752 46 H 5.802605 6.887151 8.469305 6.397196 4.059785 47 H 5.352929 6.961945 8.866383 7.548837 5.158651 48 H 6.692605 8.111356 9.929698 8.104578 5.718508 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965374 4.506812 0.000000 45 H 4.571995 7.185129 6.065808 1.770809 0.000000 46 H 3.491023 6.391104 6.054257 4.763603 4.407403 47 H 4.894163 6.874332 5.987933 4.915778 4.826606 48 H 3.557140 5.135883 4.550704 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794535135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2409 2231. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000020 0.000000136 -0.000000129 2 9 0.000000259 0.000000594 0.000000253 3 9 0.000000236 0.000000663 0.000000122 4 8 0.000000123 0.000000157 -0.000000198 5 7 0.000000361 -0.000000134 0.000000029 6 7 0.000000154 -0.000000051 0.000000755 7 7 0.000000457 -0.000000288 0.000000438 8 7 -0.000000079 -0.000000113 -0.000000187 9 7 -0.000000585 -0.000001253 -0.000000671 10 6 0.000000173 -0.000000252 0.000000553 11 6 0.000000171 0.000000401 0.000000955 12 6 0.000000111 -0.000000171 0.000000227 13 6 0.000000020 0.000000331 0.000000074 14 6 0.000000017 0.000000248 0.000000018 15 6 -0.000000071 0.000000546 -0.000000202 16 6 -0.000000186 0.000000025 -0.000000145 17 6 -0.000000182 -0.000000154 -0.000000334 18 6 -0.000000201 -0.000000306 -0.000000196 19 6 -0.000000168 -0.000001244 -0.000000358 20 6 -0.000000200 -0.000000475 -0.000000255 21 6 -0.000000263 -0.000000671 -0.000000402 22 6 -0.000000342 -0.000000816 -0.000000444 23 6 -0.000000500 -0.000000834 -0.000000508 24 6 -0.000000325 -0.000000737 -0.000000542 25 6 -0.000000240 -0.000000502 -0.000000384 26 6 0.000000159 0.000000394 0.000000240 27 6 0.000000190 0.000000481 0.000000144 28 6 0.000000083 0.000000710 0.000000341 29 6 0.000000294 0.000000850 0.000000262 30 6 0.000000293 0.000000811 0.000000326 31 6 0.000000154 0.000000649 0.000000337 32 1 0.000000249 -0.000000402 0.000000565 33 1 0.000000375 0.000000254 0.000000617 34 1 -0.000000084 -0.000000110 0.000000044 35 1 0.000000075 0.000000445 0.000000000 36 1 -0.000000172 -0.000000255 -0.000000288 37 1 -0.000000234 -0.000000645 -0.000000285 38 1 -0.000000343 -0.000001025 -0.000000401 39 1 -0.000000348 -0.000000762 -0.000000501 40 1 -0.000000240 -0.000000386 -0.000000387 41 1 0.000000080 0.000000343 0.000000049 42 1 0.000000287 0.000000980 0.000000371 43 1 0.000000327 0.000000925 0.000000404 44 1 0.000000253 0.000000258 0.000000328 45 1 0.000000130 -0.000000056 0.000000266 46 1 -0.000000119 0.000000346 -0.000000316 47 1 -0.000000132 0.000000470 -0.000000371 48 1 -0.000000036 0.000000625 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000064 Search for a local minimum. Step number 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= -2.41D-11 DEPred=-1.07D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.96701715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 0.00000 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0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-2.099063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670279 2 9 0 -1.999789 10.813981 2.821636 3 9 0 2.357992 9.390874 -0.063529 4 8 0 1.085911 8.421967 4.459205 5 7 0 1.126910 11.192017 5.092796 6 7 0 2.131376 10.913715 5.954374 7 7 0 2.718913 12.602294 4.577012 8 7 0 -0.490006 7.382037 6.489533 9 7 0 3.765249 4.253745 11.995084 10 6 0 3.058250 11.782575 5.605720 11 6 0 1.499067 12.197934 4.282330 12 6 0 -0.103103 10.428079 5.111491 13 6 0 -0.055686 9.191857 4.174608 14 6 0 -1.349055 8.335756 4.370748 15 6 0 -1.361812 7.112866 3.442864 16 6 0 -1.474882 7.878246 5.800912 17 6 0 -2.192343 7.232039 8.032921 18 6 0 -0.872889 7.015632 7.765424 19 6 0 2.983654 4.723217 11.282504 20 6 0 0.122264 6.433586 8.683378 21 6 0 -0.113951 6.374950 10.060929 22 6 0 0.817856 5.813067 10.915497 23 6 0 2.013639 5.304228 10.400049 24 6 0 2.264813 5.365303 9.026980 25 6 0 1.323978 5.926355 8.180225 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173755 9.302388 1.959474 28 6 0 1.274974 9.743790 0.651902 29 6 0 0.308093 10.531836 0.054437 30 6 0 -0.803977 10.887739 0.806867 31 6 0 -0.902309 10.445326 2.112526 32 1 0 4.010743 11.832262 6.114327 33 1 0 0.857164 12.599570 3.511666 34 1 0 0.928654 7.988725 5.319978 35 1 0 -2.207875 8.968109 4.136641 36 1 0 -2.742466 7.007121 8.933761 37 1 0 -1.027055 6.786675 10.475324 38 1 0 0.628482 5.773550 11.981768 39 1 0 3.192740 4.971377 8.629071 40 1 0 1.513659 5.968912 7.114993 41 1 0 1.952166 8.688743 2.391546 42 1 0 0.426748 10.856151 -0.972143 43 1 0 -1.595486 11.502497 0.395455 44 1 0 -0.928338 11.083149 4.832836 45 1 0 -0.246576 10.104552 6.141773 46 1 0 -0.475964 6.499786 3.616253 47 1 0 -2.249456 6.504245 3.627345 48 1 0 -1.371529 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651216 4.233782 4.797092 0.000000 5 N 5.475585 3.882953 5.598872 2.841882 0.000000 6 N 5.959704 5.185606 6.211727 3.088258 1.352301 7 N 7.659715 5.342804 5.654918 4.489511 2.188467 8 N 2.551626 5.245108 7.422206 2.772580 4.368208 9 N 9.343158 12.665880 13.182587 9.019002 10.136174 10 C 7.239510 5.854319 6.192817 4.061810 2.083728 11 C 6.630863 4.036204 5.244410 3.802619 1.344331 12 C 4.115604 2.998295 5.823540 2.421511 1.448062 13 C 4.044328 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848373 15 C 3.699392 3.806729 5.596521 2.956018 5.055243 16 C 1.735502 4.215466 7.167331 2.941678 4.272215 17 C 1.718857 6.326522 9.535126 4.993429 5.945015 18 C 2.540487 6.335487 8.796185 4.092158 5.346431 19 C 8.188875 11.555016 12.284582 7.989968 9.143596 20 C 3.985441 7.619119 9.500127 4.767170 6.045184 21 C 4.700884 8.698779 10.849468 6.083524 7.030378 22 C 6.073393 9.922643 11.649537 6.968638 7.932998 23 C 6.759392 10.193004 11.238581 6.773079 7.976169 24 C 6.291682 9.294150 9.942397 5.621172 7.122024 25 C 4.977407 7.978145 9.001753 4.486730 6.107229 26 C 5.270903 2.370839 3.620097 2.358619 3.018035 27 C 6.426838 3.619339 2.345802 2.651700 3.659316 28 C 7.588976 4.071502 1.345110 4.034664 4.673416 29 C 7.831942 3.614321 2.348999 4.945557 5.146976 30 C 6.918256 2.344078 3.605030 4.794922 4.710637 31 C 5.604863 1.357647 4.059144 3.681562 3.682022 32 H 8.023375 6.928578 6.845280 4.787920 3.125689 33 H 6.819196 3.438989 5.032915 4.289816 2.133996 34 H 4.132128 4.774889 5.743794 0.976401 3.217451 35 H 2.844802 2.275913 6.218303 3.354302 4.120775 36 H 2.454511 7.238911 10.613585 6.056394 6.873023 37 H 4.424731 8.703123 11.371360 6.582742 7.281360 38 H 6.770797 10.780620 12.695094 7.988260 8.778732 39 H 7.115420 9.737797 9.787239 5.808019 7.447768 40 H 4.918454 7.365591 7.997118 3.640557 5.614238 41 H 6.570812 4.507722 2.585551 2.257605 3.774146 42 H 8.863667 4.503623 2.588884 5.988262 6.114452 43 H 7.352678 2.554187 4.505509 5.761390 5.438093 44 H 4.186796 2.294642 6.134994 3.358376 2.074482 45 H 3.531344 3.821041 6.767487 2.727205 2.041910 46 H 4.197099 4.643893 5.470877 2.616257 5.173627 47 H 3.436932 4.391506 6.571435 3.936283 5.960083 48 H 4.593330 3.476454 4.882472 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430665 6.419188 0.000000 9 N 9.138650 11.216990 7.629187 0.000000 10 C 1.317411 1.358429 5.721536 9.899853 0.000000 11 C 2.201082 1.318472 5.658712 11.301872 2.086848 12 C 2.437045 3.602312 3.365571 10.023492 3.474633 13 C 3.303877 4.414908 2.970347 10.007214 4.296103 14 C 4.611630 5.898665 2.477256 10.047358 5.729751 15 C 5.740775 6.933428 3.180360 10.373129 6.783883 16 C 4.716218 6.434475 1.300155 8.886155 5.985914 17 C 6.047284 8.056264 2.302716 7.749959 7.359851 18 C 5.244097 7.367347 1.381575 6.857869 6.545373 19 C 8.212041 10.349568 6.489083 1.157180 9.059027 20 C 5.617432 7.852247 2.467263 5.384278 6.834008 21 C 6.519638 8.768026 3.729680 4.825832 7.691174 22 C 7.235654 9.480717 4.874559 3.504871 8.297476 23 C 7.158508 9.363062 5.087009 2.591484 8.126855 24 C 6.343784 8.507788 4.253808 3.506638 7.315459 25 C 5.520876 7.713439 2.875410 4.828102 6.628053 26 C 4.036664 4.379924 4.430531 11.347596 4.669422 27 C 4.412781 4.486468 5.193966 11.529011 4.795598 28 C 5.497122 5.065816 6.539951 12.845615 5.645975 29 C 6.187038 5.527435 7.208929 13.926428 6.320163 30 C 5.925689 5.437320 6.684401 13.786366 6.224670 31 C 4.917562 4.882566 5.358351 12.561318 5.447629 32 H 2.097936 2.150607 6.340506 9.595702 1.080922 33 H 3.229944 2.145013 6.156721 12.250638 3.146001 34 H 3.225611 5.004202 1.936111 8.158026 4.360060 35 H 5.091034 6.137953 3.317047 10.938856 6.149104 36 H 6.920445 8.950636 3.344905 7.700853 8.217611 37 H 6.888188 9.090863 4.065638 5.629528 8.084663 38 H 8.062845 10.287470 5.831199 3.485584 9.092092 39 H 6.602415 8.653010 4.894029 3.488954 7.453265 40 H 5.116609 7.203869 2.530374 5.641519 6.201801 41 H 4.204326 4.547532 4.946229 10.732400 4.596317 42 H 7.133422 6.252692 8.281697 14.929378 7.145023 43 H 6.718463 6.108111 7.438956 14.691265 6.991607 44 H 3.263189 3.959253 4.078604 10.953005 4.120610 45 H 2.518832 4.181066 2.755410 9.197170 3.744995 46 H 5.634519 6.954919 3.005711 9.655951 6.660068 47 H 6.637030 7.922926 3.472507 10.548008 7.742511 48 H 6.093257 6.951980 4.187386 11.338394 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894680 3.919094 2.561955 1.535120 0.000000 16 C 5.459869 2.976361 2.526768 1.506824 2.481730 17 C 7.235576 4.807739 4.826259 3.916738 4.666113 18 C 6.679399 4.390982 4.277585 3.673321 4.351210 19 C 10.347842 8.952928 8.929083 8.921613 9.276500 20 C 7.381905 5.363314 5.288547 4.937793 5.488797 21 C 8.360693 6.397258 6.525882 6.143973 6.774989 22 C 9.231981 7.472147 7.590710 7.341198 7.891811 23 C 9.231167 7.661807 7.625738 7.539916 7.941490 24 C 8.353618 6.824205 6.600966 6.600313 6.883948 25 C 7.386268 5.631980 5.349013 5.240461 5.573497 26 C 3.311767 2.515200 1.525465 2.537184 2.999011 27 C 3.726349 3.582284 2.535855 3.621214 3.663816 28 C 4.387830 4.717550 3.805882 4.764231 4.654445 29 C 4.697806 5.074805 4.347837 5.118540 5.095034 30 C 4.370294 4.385465 3.844169 4.417123 4.637814 31 C 3.680529 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222077 6.632725 7.633725 33 H 1.080404 2.863027 3.589609 4.877041 5.918826 34 H 4.372588 2.656772 1.930887 2.491872 3.088191 35 H 4.918782 2.740787 2.164121 1.091901 2.153851 36 H 8.159103 5.768790 5.885694 4.952571 5.662803 37 H 8.603267 6.548604 6.813772 6.306281 7.047976 38 H 10.065385 8.330699 8.550125 8.270621 8.869494 39 H 8.601501 7.280903 6.943123 7.076741 7.226802 40 H 6.842873 5.148991 4.636386 4.618221 4.802239 41 H 4.011831 3.827208 2.732014 3.865216 3.817212 42 H 5.528086 6.121650 5.430623 6.168659 6.058334 43 H 5.016741 5.061875 4.689567 5.088411 5.348846 44 H 2.727288 1.089853 2.184439 2.817569 4.228838 45 H 3.299552 1.089373 2.176968 2.735073 4.180675 46 H 6.067397 4.219745 2.781302 2.168487 1.091173 47 H 6.848250 4.712323 3.512176 2.172051 1.091955 48 H 5.883344 4.245269 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027727 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541454 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764735 10.297674 6.772066 27 C 4.878535 7.245945 6.567119 10.543407 7.385563 28 C 6.128153 8.532914 7.915703 11.880044 8.763035 29 C 6.575905 8.988719 8.556736 12.921617 9.554517 30 C 5.869212 8.216299 7.963635 12.731318 9.095978 31 C 4.530114 6.858606 6.612028 11.486154 7.766588 32 H 6.769383 7.957470 7.055204 8.848926 7.132040 33 H 5.741949 7.651904 7.229654 11.266979 8.081215 34 H 2.453669 4.203958 3.189463 7.101992 3.792252 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821017 2.742550 2.723922 4.582050 2.157934 38 H 6.859800 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870699 4.631868 2.673202 3.401298 40 H 3.782029 4.021509 2.685943 4.591382 2.147494 41 H 4.901565 7.150109 6.297523 9.789714 6.929749 42 H 7.639266 10.054104 9.632430 13.940123 10.624541 43 H 6.509125 8.770630 8.658553 13.618186 9.865809 44 H 3.392239 5.164233 5.014762 9.866642 6.127713 45 H 2.565416 3.951428 3.545411 8.112969 4.480155 46 H 2.769608 4.794696 4.199912 8.596311 5.102745 47 H 2.685561 4.465652 4.390917 9.442402 5.585115 48 H 3.436812 5.699339 5.407593 10.257403 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076672 9.033580 7.932795 6.724836 27 C 8.709860 9.618335 9.377313 8.163375 7.079401 28 C 10.089994 11.000041 10.736931 9.502256 8.441022 29 C 10.843787 11.852816 11.716162 10.536999 9.395260 30 C 10.318870 11.426593 11.451798 10.367499 9.138377 31 C 8.964741 10.095002 10.179227 9.145872 7.886344 32 H 7.897533 8.335254 8.060463 7.304340 6.809286 33 H 9.087453 10.043648 10.099963 9.205150 8.157521 34 H 5.115459 6.004631 5.847293 4.733871 3.548333 35 H 6.797513 8.066116 8.394968 7.543246 6.170642 36 H 2.929034 4.246050 5.260264 5.270398 4.274557 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272963 9.067188 8.694529 7.427785 6.444705 42 H 11.920663 12.919041 12.754168 11.554668 10.434259 43 H 11.041199 12.201029 12.310005 11.272546 10.010958 44 H 7.082607 8.235394 8.546637 7.776942 6.547554 45 H 5.411775 6.506788 6.803278 6.090318 4.907062 46 H 6.456043 7.444764 7.324436 6.170484 4.939479 47 H 6.779978 7.937461 8.092190 7.129648 5.816537 48 H 7.837403 8.941967 8.944468 7.836954 6.554080 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640694 5.631302 6.456332 7.219625 7.227916 33 H 3.152486 3.657996 4.063040 4.065641 3.606341 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308859 8.321401 9.603039 10.028556 9.212130 37 H 8.334621 9.148338 10.513966 11.153643 10.504645 38 H 10.052106 10.639379 12.022754 12.845433 12.372763 39 H 8.157782 8.204723 9.491521 10.619051 10.590749 40 H 5.910551 6.148738 7.488539 8.492651 8.328190 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980718 4.912094 4.966468 4.032627 45 H 3.460641 4.489146 5.708235 6.127470 5.420821 46 H 3.319629 3.649804 4.730404 5.436793 5.220572 47 H 4.009143 4.725439 5.636446 5.960556 5.409208 48 H 2.672753 3.194920 3.929406 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486607 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990294 4.953281 0.000000 35 H 2.825546 7.126417 4.792970 3.492462 0.000000 36 H 7.857269 8.765673 8.580905 5.244054 5.209954 37 H 9.128947 8.357969 9.264586 5.643343 6.806754 38 H 11.025912 9.087053 10.880692 7.026845 8.932868 39 H 9.444517 7.352877 9.477978 5.018025 8.082230 40 H 7.134413 6.451017 7.574996 2.764770 5.631658 41 H 3.363252 5.289475 4.212869 3.180144 4.519883 42 H 3.383837 8.000992 4.830043 6.932880 6.050257 43 H 2.132238 8.015238 4.114588 6.555060 4.560111 44 H 2.794205 5.157316 2.689431 3.641591 2.568131 45 H 4.096455 4.594616 3.789567 2.556020 3.026343 46 H 4.243849 7.403122 6.244640 2.663188 3.059891 47 H 4.431884 8.588535 6.842328 3.894749 2.516294 48 H 3.073289 7.889849 5.746776 3.763162 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316819 0.000000 38 H 4.709069 2.456948 0.000000 39 H 6.282019 4.950821 4.296449 0.000000 40 H 4.743458 4.291362 4.950474 2.471198 0.000000 41 H 8.226056 8.822760 10.110531 7.366448 5.468155 42 H 11.089900 12.235959 13.916800 11.595887 9.511480 43 H 9.717337 11.142973 13.115239 11.548813 9.243351 44 H 6.059922 7.092750 9.040063 8.291468 6.109583 45 H 4.859913 5.513359 7.323171 6.660708 4.598815 46 H 5.802612 6.887152 8.469300 6.397169 4.059755 47 H 5.352942 6.961957 8.866387 7.548805 5.158615 48 H 6.692613 8.111356 9.929694 8.104558 5.718487 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471060 5.965364 4.506805 0.000000 45 H 4.572000 7.185128 6.065804 1.770810 0.000000 46 H 3.491025 6.391102 6.054254 4.763605 4.407404 47 H 4.894166 6.874332 5.987930 4.915783 4.826602 48 H 3.557144 5.135882 4.550700 4.420697 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797893026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000006 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2428 614. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000155 0.000000045 -0.000000132 2 9 0.000000218 0.000000616 0.000000342 3 9 0.000000142 0.000000711 0.000000217 4 8 -0.000000037 0.000000076 0.000000112 5 7 -0.000000031 0.000000287 0.000000782 6 7 0.000000349 -0.000000567 0.000000074 7 7 0.000000135 0.000000259 0.000000978 8 7 -0.000000061 -0.000000134 -0.000000185 9 7 -0.000000342 -0.000001360 -0.000000490 10 6 0.000000323 -0.000000182 0.000000546 11 6 0.000000623 -0.000000297 0.000000084 12 6 0.000000161 0.000000367 0.000000411 13 6 0.000000184 0.000000024 0.000000175 14 6 -0.000000070 0.000000355 -0.000000174 15 6 -0.000000141 0.000000378 -0.000000313 16 6 -0.000000040 0.000000177 -0.000000128 17 6 -0.000000096 -0.000000172 -0.000000237 18 6 -0.000000197 -0.000000241 -0.000000223 19 6 -0.000000668 -0.000000978 -0.000000751 20 6 -0.000000276 -0.000000450 -0.000000402 21 6 -0.000000291 -0.000000734 -0.000000281 22 6 -0.000000368 -0.000000875 -0.000000338 23 6 -0.000000234 -0.000000974 -0.000000416 24 6 -0.000000296 -0.000000719 -0.000000438 25 6 -0.000000198 -0.000000449 -0.000000390 26 6 0.000000139 0.000000496 0.000000064 27 6 0.000000080 0.000000477 0.000000134 28 6 0.000000291 0.000000644 0.000000071 29 6 0.000000207 0.000000829 0.000000389 30 6 0.000000263 0.000000825 0.000000359 31 6 0.000000256 0.000000597 0.000000166 32 1 0.000000245 -0.000000412 0.000000603 33 1 0.000000385 0.000000254 0.000000701 34 1 -0.000000031 0.000000042 -0.000000143 35 1 0.000000096 0.000000399 0.000000054 36 1 -0.000000215 -0.000000293 -0.000000315 37 1 -0.000000205 -0.000000708 -0.000000295 38 1 -0.000000357 -0.000001043 -0.000000435 39 1 -0.000000351 -0.000000702 -0.000000497 40 1 -0.000000241 -0.000000365 -0.000000337 41 1 0.000000066 0.000000336 0.000000075 42 1 0.000000342 0.000000995 0.000000349 43 1 0.000000353 0.000000948 0.000000449 44 1 0.000000197 0.000000125 0.000000445 45 1 0.000000075 -0.000000097 0.000000217 46 1 -0.000000099 0.000000349 -0.000000323 47 1 -0.000000090 0.000000525 -0.000000360 48 1 -0.000000043 0.000000616 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001360 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 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= 1.50D-11 DEPred=-2.10D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.17587169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.186113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927261 6.670276 2 9 0 -1.999779 10.813992 2.821649 3 9 0 2.357982 9.390866 -0.063537 4 8 0 1.085912 8.421955 4.459200 5 7 0 1.126923 11.192014 5.092785 6 7 0 2.131410 10.913703 5.954334 7 7 0 2.718905 12.602312 4.576993 8 7 0 -0.490006 7.382039 6.489537 9 7 0 3.765241 4.253751 11.995097 10 6 0 3.058269 11.782577 5.605679 11 6 0 1.499058 12.197945 4.282325 12 6 0 -0.103087 10.428072 5.111496 13 6 0 -0.055680 9.191852 4.174609 14 6 0 -1.349053 8.335758 4.370751 15 6 0 -1.361818 7.112869 3.442865 16 6 0 -1.474881 7.878247 5.800915 17 6 0 -2.192348 7.232031 8.032919 18 6 0 -0.872892 7.015630 7.765426 19 6 0 2.983647 4.723222 11.282516 20 6 0 0.122259 6.433585 8.683382 21 6 0 -0.113974 6.374916 10.060930 22 6 0 0.817833 5.813036 10.915499 23 6 0 2.013634 5.304231 10.400059 24 6 0 2.264825 5.365337 9.026995 25 6 0 1.323991 5.926388 8.180238 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173752 9.302382 1.959470 28 6 0 1.274969 9.743786 0.651899 29 6 0 0.308090 10.531839 0.054440 30 6 0 -0.803974 10.887747 0.806875 31 6 0 -0.902304 10.445331 2.112533 32 1 0 4.010772 11.832263 6.114267 33 1 0 0.857136 12.599589 3.511681 34 1 0 0.928658 7.988717 5.319976 35 1 0 -2.207871 8.968115 4.136645 36 1 0 -2.742474 7.007109 8.933756 37 1 0 -1.027092 6.786614 10.475321 38 1 0 0.628444 5.773494 11.981767 39 1 0 3.192766 4.971438 8.629091 40 1 0 1.513686 5.968968 7.115009 41 1 0 1.952161 8.688731 2.391538 42 1 0 0.426743 10.856156 -0.972140 43 1 0 -1.595482 11.502511 0.395468 44 1 0 -0.928328 11.083140 4.832855 45 1 0 -0.246545 10.104540 6.141779 46 1 0 -0.475973 6.499784 3.616251 47 1 0 -2.249465 6.504252 3.627348 48 1 0 -1.371537 7.421345 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475602 3.882940 5.598866 2.841890 0.000000 6 N 5.959737 5.185593 6.211694 3.088252 1.352301 7 N 7.659731 5.342780 5.654925 4.489535 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368213 9 N 9.343159 12.665874 13.182602 9.019006 10.136180 10 C 7.239539 5.854300 6.192794 4.061821 2.083728 11 C 6.630871 4.036181 5.244422 3.802641 1.344332 12 C 4.115614 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699386 3.806733 5.596520 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272222 17 C 1.718857 6.326521 9.535129 4.993434 5.945033 18 C 2.540488 6.335485 8.796190 4.092163 5.346443 19 C 8.188875 11.555011 12.284595 7.989973 9.143603 20 C 3.985441 7.619116 9.500135 4.767175 6.045195 21 C 4.700883 8.698784 10.849486 6.083541 7.030414 22 C 6.073392 9.922646 11.649557 6.968653 7.933029 23 C 6.759393 10.192999 11.238594 6.773084 7.976177 24 C 6.291684 9.294138 9.942401 5.621165 7.122007 25 C 4.977409 7.978132 9.001754 4.486720 6.107210 26 C 5.270905 2.370839 3.620097 2.358620 3.018028 27 C 6.426839 3.619339 2.345802 2.651701 3.659312 28 C 7.588976 4.071502 1.345110 4.034665 4.673409 29 C 7.831940 3.614321 2.348999 4.945557 5.146964 30 C 6.918255 2.344078 3.605030 4.794923 4.710623 31 C 5.604863 1.357647 4.059144 3.681562 3.682010 32 H 8.023411 6.928559 6.845247 4.787928 3.125689 33 H 6.819192 3.438962 5.032954 4.289843 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238909 10.613588 6.056400 6.873043 37 H 4.424729 8.703136 11.371384 6.582768 7.281416 38 H 6.770795 10.780628 12.695118 7.988281 8.778776 39 H 7.115423 9.737779 9.787236 5.808002 7.447733 40 H 4.918458 7.365571 7.997109 3.640529 5.614195 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863665 4.503623 2.588884 5.988263 6.114439 43 H 7.352676 2.554187 4.505509 5.761391 5.438077 44 H 4.186791 2.294645 6.135005 3.358376 2.074482 45 H 3.531366 3.821048 6.767484 2.727198 2.041911 46 H 4.197093 4.643895 5.470877 2.616254 5.173629 47 H 3.436920 4.391509 6.571434 3.936281 5.960085 48 H 4.593323 3.476459 4.882471 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430678 6.419205 0.000000 9 N 9.138664 11.217022 7.629188 0.000000 10 C 1.317411 1.358429 5.721556 9.899884 0.000000 11 C 2.201082 1.318472 5.658720 11.301888 2.086848 12 C 2.437045 3.602312 3.365564 10.023481 3.474633 13 C 3.303870 4.414915 2.970346 10.007214 4.296103 14 C 4.611633 5.898669 2.477257 10.047361 5.729756 15 C 5.740772 6.933436 3.180366 10.373137 6.783886 16 C 4.716234 6.434487 1.300156 8.886155 5.985931 17 C 6.047322 8.056286 2.302716 7.749960 7.359888 18 C 5.244126 7.367370 1.381575 6.857869 6.545405 19 C 8.212057 10.349599 6.489084 1.157180 9.059059 20 C 5.617459 7.852273 2.467263 5.384278 6.834042 21 C 6.519698 8.768080 3.729684 4.825832 7.691241 22 C 7.235706 9.480771 4.874562 3.504871 8.297540 23 C 7.158527 9.363092 5.087010 2.591484 8.126888 24 C 6.343769 8.507791 4.253806 3.506637 7.315458 25 C 5.520859 7.713438 2.875408 4.828102 6.628049 26 C 4.036644 4.379923 4.430532 11.347599 4.669409 27 C 4.412755 4.486476 5.193969 11.529020 4.795583 28 C 5.497092 5.065816 6.539955 12.845626 5.645951 29 C 6.187008 5.527420 7.208931 13.926435 6.320133 30 C 5.925664 5.437297 6.684401 13.786369 6.224642 31 C 4.917543 4.882548 5.358350 12.561318 5.447608 32 H 2.097935 2.150607 6.340530 9.595744 1.080922 33 H 3.229944 2.145012 6.156723 12.250650 3.146001 34 H 3.225610 5.004225 1.936115 8.158028 4.360074 35 H 5.091037 6.137948 3.317047 10.938856 6.149105 36 H 6.920489 8.950662 3.344906 7.700854 8.217653 37 H 6.888273 9.090936 4.065644 5.629527 8.084754 38 H 8.062915 10.287540 5.831203 3.485584 9.092175 39 H 6.602371 8.652993 4.894026 3.488954 7.453236 40 H 5.116556 7.203841 2.530368 5.641519 6.201763 41 H 4.204301 4.547552 4.946233 10.732412 4.596310 42 H 7.133389 6.252674 8.281699 14.929386 7.144990 43 H 6.718438 6.108080 7.438955 14.691266 6.991576 44 H 3.263192 3.959250 4.078587 10.952984 4.120610 45 H 2.518838 4.181066 2.755399 9.197147 3.744998 46 H 5.634514 6.954934 3.005718 9.655963 6.660074 47 H 6.637031 7.922933 3.472511 10.548017 7.742516 48 H 6.093249 6.951985 4.187390 11.338404 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976361 2.526768 1.506824 2.481731 17 C 7.235588 4.807744 4.826262 3.916738 4.666110 18 C 6.679411 4.390980 4.277587 3.673322 4.351212 19 C 10.347858 8.952917 8.929082 8.921615 9.276509 20 C 7.381919 5.363308 5.288548 4.937795 5.488801 21 C 8.360731 6.397271 6.525895 6.143978 6.774989 22 C 9.232017 7.472155 7.590720 7.341203 7.891813 23 C 9.231183 7.661797 7.625738 7.539919 7.941498 24 C 8.353611 6.824179 6.600955 6.600313 6.883961 25 C 7.386258 5.631952 5.349001 5.240460 5.573510 26 C 3.311769 2.515201 1.525466 2.537184 2.999011 27 C 3.726361 3.582285 2.535855 3.621213 3.663815 28 C 4.387836 4.717552 3.805883 4.764230 4.654445 29 C 4.697800 5.074806 4.347838 5.118539 5.095035 30 C 4.370278 4.385466 3.844169 4.417122 4.637816 31 C 3.680515 3.103679 2.557369 3.122407 3.617491 32 H 3.130247 4.461069 5.222076 6.632731 7.633728 33 H 1.080404 2.863027 3.589621 4.877040 5.918833 34 H 4.372605 2.656767 1.930886 2.491874 3.088194 35 H 4.918775 2.740789 2.164121 1.091901 2.153851 36 H 8.159117 5.768797 5.885698 4.952570 5.662798 37 H 8.603321 6.548634 6.813793 6.306289 7.047973 38 H 10.065434 8.330717 8.550141 8.270626 8.869494 39 H 8.601478 7.280863 6.943105 7.076739 7.226818 40 H 6.842840 5.148944 4.636361 4.618217 4.802258 41 H 4.011853 3.827209 2.732014 3.865215 3.817210 42 H 5.528079 6.121651 5.430623 6.168658 6.058334 43 H 5.016718 5.061876 4.689567 5.088411 5.348849 44 H 2.727284 1.089852 2.184439 2.817562 4.228834 45 H 3.299552 1.089373 2.176967 2.735079 4.180678 46 H 6.067407 4.219744 2.781301 2.168488 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764737 10.297676 6.772068 27 C 4.878536 7.245948 6.567124 10.543416 7.385569 28 C 6.128154 8.532916 7.915707 11.880053 8.763041 29 C 6.575904 8.988719 8.556738 12.921623 9.554521 30 C 5.869211 8.216298 7.963635 12.731320 9.095979 31 C 4.530113 6.858606 6.612028 11.486154 7.766588 32 H 6.769403 7.957516 7.055243 8.848969 7.132083 33 H 5.741947 7.651903 7.229657 11.266991 8.081221 34 H 2.453673 4.203965 3.189469 7.101995 3.792258 35 H 2.120112 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901567 7.150113 6.297529 9.789725 6.929757 42 H 7.639266 10.054104 9.632433 13.940130 10.624545 43 H 6.509123 8.770628 8.658552 13.618186 9.865808 44 H 3.392226 5.164223 5.014747 9.866622 6.127695 45 H 2.565420 3.951439 3.545407 8.112947 4.480143 46 H 2.769609 4.794694 4.199916 8.596322 5.102752 47 H 2.685560 4.465645 4.390917 9.442411 5.585119 48 H 3.436812 5.699336 5.407595 10.257413 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036408 9.076684 9.033583 7.932789 6.724827 27 C 8.709876 9.618351 9.377321 8.163373 7.079397 28 C 10.090010 11.000057 10.736941 9.502256 8.441020 29 C 10.843800 11.852829 11.716168 10.536997 9.395256 30 C 10.318880 11.426602 11.451801 10.367493 9.138370 31 C 8.964750 10.095011 10.179228 9.145864 7.886335 32 H 7.897614 8.335333 8.060507 7.304344 6.809287 33 H 9.087478 10.043673 10.099974 9.205143 8.157511 34 H 5.115475 6.004645 5.847297 4.733863 3.548322 35 H 6.797517 8.066118 8.394968 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067207 8.694540 7.427785 6.444702 42 H 11.920676 12.919055 12.754175 11.554667 10.434255 43 H 11.041207 12.201036 12.310005 11.272539 10.010950 44 H 7.082606 8.235389 8.546618 7.776908 6.547519 45 H 5.411785 6.506790 6.803258 6.090279 4.907021 46 H 6.456045 7.444769 7.324447 6.170501 4.939496 47 H 6.779972 7.937458 8.092198 7.129665 5.816555 48 H 7.837405 8.941971 8.944477 7.836966 6.554092 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640678 5.631280 6.456301 7.219589 7.227884 33 H 3.152501 3.658029 4.063071 4.065656 3.606337 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760879 4.035740 4.987514 5.043778 4.091856 36 H 7.308862 8.321404 9.603042 10.028556 9.212129 37 H 8.334642 9.148361 10.513989 11.153663 10.504662 38 H 10.052123 10.639400 12.022775 12.845451 12.372777 39 H 8.157768 8.204714 9.491514 10.619042 10.590737 40 H 5.910532 6.148722 7.488526 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912106 4.966480 4.032637 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319629 3.649804 4.730404 5.436793 5.220574 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194919 3.929406 4.240290 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486584 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990307 4.953300 0.000000 35 H 2.825544 7.126419 4.792958 3.492464 0.000000 36 H 7.857269 8.765726 8.580904 5.244061 5.209954 37 H 9.128965 8.358076 9.264624 5.643367 6.806761 38 H 11.025925 9.087155 10.880727 7.026863 8.932873 39 H 9.444502 7.352849 9.477960 5.018008 8.082225 40 H 7.134395 6.450980 7.574969 2.764740 5.631653 41 H 3.363251 5.289460 4.212910 3.180146 4.519881 42 H 3.383837 8.000951 4.830057 6.932881 6.050254 43 H 2.132238 8.015203 4.114572 6.555060 4.560109 44 H 2.794213 5.157316 2.689424 3.641584 2.568125 45 H 4.096459 4.594619 3.789563 2.556006 3.026355 46 H 4.243850 7.403127 6.244656 2.663191 3.059891 47 H 4.431886 8.588541 6.842330 3.894752 2.516294 48 H 3.073292 7.889844 5.746785 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822785 10.110555 7.366440 5.468140 42 H 11.089900 12.235978 13.916819 11.595879 9.511468 43 H 9.717335 11.142988 13.115251 11.548800 9.243336 44 H 6.059912 7.092764 9.040067 8.291424 6.109534 45 H 4.859926 5.513391 7.323185 6.660654 4.598755 46 H 5.802609 6.887150 8.469303 6.397190 4.059780 47 H 5.352933 6.961943 8.866379 7.548829 5.158644 48 H 6.692608 8.111355 9.929696 8.104574 5.718504 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965376 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770809 0.000000 46 H 3.491023 6.391103 6.054256 4.763601 4.407402 47 H 4.894164 6.874333 5.987933 4.915777 4.826606 48 H 3.557142 5.135883 4.550703 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793186921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000014 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2246 202. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000000092 -0.000000202 2 9 0.000000228 0.000000600 0.000000280 3 9 0.000000268 0.000000662 0.000000097 4 8 0.000000045 0.000000113 -0.000000117 5 7 0.000000473 -0.000000558 0.000000143 6 7 -0.000000164 0.000000371 0.000000691 7 7 0.000000958 -0.000000363 0.000000353 8 7 -0.000000217 0.000000030 -0.000000352 9 7 -0.000000472 -0.000001289 -0.000000610 10 6 0.000000224 -0.000000306 0.000000566 11 6 -0.000000267 0.000000386 0.000001245 12 6 0.000000264 -0.000000105 0.000000122 13 6 -0.000000116 0.000000484 0.000000000 14 6 0.000000077 0.000000290 0.000000087 15 6 -0.000000073 0.000000485 -0.000000218 16 6 -0.000000086 0.000000008 -0.000000202 17 6 -0.000000192 -0.000000199 -0.000000272 18 6 -0.000000192 -0.000000320 -0.000000107 19 6 -0.000000492 -0.000001074 -0.000000605 20 6 -0.000000185 -0.000000492 -0.000000355 21 6 -0.000000198 -0.000000654 -0.000000303 22 6 -0.000000152 -0.000000923 -0.000000474 23 6 -0.000000426 -0.000000869 -0.000000430 24 6 -0.000000387 -0.000000733 -0.000000375 25 6 -0.000000230 -0.000000588 -0.000000347 26 6 0.000000202 0.000000353 0.000000250 27 6 0.000000072 0.000000511 0.000000194 28 6 0.000000021 0.000000721 0.000000372 29 6 0.000000368 0.000000831 0.000000223 30 6 0.000000271 0.000000825 0.000000310 31 6 0.000000306 0.000000534 0.000000433 32 1 0.000000253 -0.000000382 0.000000558 33 1 0.000000335 0.000000313 0.000000513 34 1 -0.000000033 -0.000000088 0.000000003 35 1 0.000000077 0.000000403 0.000000023 36 1 -0.000000189 -0.000000276 -0.000000261 37 1 -0.000000266 -0.000000597 -0.000000275 38 1 -0.000000338 -0.000000977 -0.000000453 39 1 -0.000000392 -0.000000761 -0.000000509 40 1 -0.000000250 -0.000000387 -0.000000406 41 1 0.000000078 0.000000355 0.000000031 42 1 0.000000287 0.000000992 0.000000372 43 1 0.000000306 0.000000948 0.000000396 44 1 0.000000290 0.000000223 0.000000364 45 1 0.000000170 -0.000000005 0.000000158 46 1 -0.000000156 0.000000358 -0.000000339 47 1 -0.000000143 0.000000459 -0.000000373 48 1 -0.000000034 0.000000598 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000102 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.91D-11 DEPred=-2.19D-11 R=-8.74D-01 Trust test=-8.74D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.52453536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Quartic linear search produced a step of -0.66017. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 0.00000 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0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 -0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 0.00000 -0.00000 2.06198 A76 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-0.00000 -0.00000 -0.00000 3.13824 D100 0.00394 0.00000 -0.00000 0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.550269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927262 6.670276 2 9 0 -1.999786 10.813984 2.821641 3 9 0 2.357989 9.390874 -0.063532 4 8 0 1.085911 8.421963 4.459203 5 7 0 1.126914 11.192014 5.092794 6 7 0 2.131385 10.913710 5.954364 7 7 0 2.718913 12.602296 4.577009 8 7 0 -0.490006 7.382037 6.489534 9 7 0 3.765248 4.253751 11.995088 10 6 0 3.058255 11.782573 5.605711 11 6 0 1.499067 12.197934 4.282328 12 6 0 -0.103098 10.428076 5.111493 13 6 0 -0.055685 9.191855 4.174608 14 6 0 -1.349055 8.335756 4.370748 15 6 0 -1.361815 7.112867 3.442862 16 6 0 -1.474882 7.878245 5.800912 17 6 0 -2.192346 7.232033 8.032919 18 6 0 -0.872890 7.015630 7.765424 19 6 0 2.983653 4.723222 11.282508 20 6 0 0.122263 6.433586 8.683379 21 6 0 -0.113957 6.374944 10.060930 22 6 0 0.817851 5.813063 10.915498 23 6 0 2.013638 5.304232 10.400052 24 6 0 2.264815 5.365312 9.026985 25 6 0 1.323981 5.926363 8.180229 26 6 0 0.064274 9.651574 2.725017 27 6 0 1.173753 9.302387 1.959472 28 6 0 1.274972 9.743790 0.651901 29 6 0 0.308092 10.531840 0.054438 30 6 0 -0.803976 10.887743 0.806870 31 6 0 -0.902308 10.445328 2.112529 32 1 0 4.010750 11.832260 6.114315 33 1 0 0.857160 12.599571 3.511669 34 1 0 0.928655 7.988723 5.319977 35 1 0 -2.207874 8.968110 4.136642 36 1 0 -2.742470 7.007113 8.933758 37 1 0 -1.027063 6.786663 10.475323 38 1 0 0.628474 5.773542 11.981768 39 1 0 3.192746 4.971392 8.629077 40 1 0 1.513665 5.968924 7.114997 41 1 0 1.952164 8.688740 2.391543 42 1 0 0.426747 10.856156 -0.972141 43 1 0 -1.595485 11.502503 0.395460 44 1 0 -0.928335 11.083146 4.832842 45 1 0 -0.246567 10.104547 6.141774 46 1 0 -0.475967 6.499786 3.616250 47 1 0 -2.249459 6.504246 3.627345 48 1 0 -1.371534 7.421343 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233781 4.797093 0.000000 5 N 5.475592 3.882950 5.598870 2.841884 0.000000 6 N 5.959715 5.185603 6.211719 3.088256 1.352301 7 N 7.659721 5.342799 5.654919 4.489517 2.188467 8 N 2.551626 5.245106 7.422208 2.772580 4.368207 9 N 9.343158 12.665876 13.182591 9.019002 10.136171 10 C 7.239520 5.854315 6.192812 4.061814 2.083728 11 C 6.630868 4.036199 5.244409 3.802623 1.344331 12 C 4.115609 2.998295 5.823540 2.421511 1.448061 13 C 4.044331 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699389 3.806730 5.596522 2.956018 5.055243 16 C 1.735502 4.215465 7.167332 2.941679 4.272217 17 C 1.718857 6.326522 9.535128 4.993430 5.945021 18 C 2.540487 6.335486 8.796187 4.092159 5.346433 19 C 8.188875 11.555013 12.284586 7.989969 9.143594 20 C 3.985441 7.619117 9.500130 4.767171 6.045185 21 C 4.700884 8.698778 10.849473 6.083528 7.030384 22 C 6.073393 9.922642 11.649543 6.968641 7.933002 23 C 6.759393 10.193001 11.238586 6.773080 7.976168 24 C 6.291682 9.294146 9.942400 5.621171 7.122018 25 C 4.977407 7.978141 9.001755 4.486728 6.107223 26 C 5.270904 2.370839 3.620097 2.358620 3.018033 27 C 6.426838 3.619339 2.345802 2.651701 3.659315 28 C 7.588976 4.071502 1.345110 4.034665 4.673414 29 C 7.831942 3.614321 2.348999 4.945557 5.146972 30 C 6.918257 2.344078 3.605030 4.794922 4.710633 31 C 5.604864 1.357647 4.059144 3.681562 3.682019 32 H 8.023386 6.928574 6.845273 4.787923 3.125689 33 H 6.819198 3.438983 5.032920 4.289821 2.133996 34 H 4.132131 4.774888 5.743796 0.976401 3.217451 35 H 2.844802 2.275913 6.218303 3.354302 4.120775 36 H 2.454511 7.238911 10.613586 6.056396 6.873030 37 H 4.424731 8.703124 11.371366 6.582748 7.281371 38 H 6.770797 10.780619 12.695100 7.988264 8.778739 39 H 7.115420 9.737792 9.787241 5.808015 7.447758 40 H 4.918455 7.365586 7.997119 3.640552 5.614228 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863667 4.503623 2.588884 5.988263 6.114448 43 H 7.352678 2.554187 4.505509 5.761390 5.438088 44 H 4.186797 2.294643 6.134997 3.358376 2.074482 45 H 3.531352 3.821043 6.767486 2.727202 2.041910 46 H 4.197097 4.643893 5.470876 2.616256 5.173627 47 H 3.436926 4.391507 6.571436 3.936282 5.960084 48 H 4.593327 3.476454 4.882474 3.361006 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430666 6.419191 0.000000 9 N 9.138649 11.216993 7.629187 0.000000 10 C 1.317411 1.358429 5.721540 9.899855 0.000000 11 C 2.201082 1.318472 5.658713 11.301871 2.086848 12 C 2.437045 3.602312 3.365568 10.023486 3.474633 13 C 3.303875 4.414910 2.970346 10.007213 4.296104 14 C 4.611631 5.898666 2.477256 10.047359 5.729753 15 C 5.740774 6.933430 3.180363 10.373133 6.783885 16 C 4.716222 6.434478 1.300155 8.886155 5.985918 17 C 6.047295 8.056271 2.302716 7.749959 7.359862 18 C 5.244104 7.367352 1.381575 6.857869 6.545381 19 C 8.212041 10.349571 6.489083 1.157180 9.059030 20 C 5.617437 7.852251 2.467263 5.384278 6.834014 21 C 6.519650 8.768036 3.729681 4.825832 7.691187 22 C 7.235662 9.480726 4.874559 3.504871 8.297487 23 C 7.158509 9.363065 5.087009 2.591484 8.126859 24 C 6.343778 8.507787 4.253808 3.506637 7.315456 25 C 5.520870 7.713437 2.875410 4.828102 6.628050 26 C 4.036659 4.379925 4.430531 11.347595 4.669420 27 C 4.412775 4.486470 5.193967 11.529013 4.795595 28 C 5.497115 5.065816 6.539953 12.845618 5.645970 29 C 6.187031 5.527431 7.208930 13.926430 6.320156 30 C 5.925683 5.437314 6.684401 13.786366 6.224663 31 C 4.917558 4.882562 5.358350 12.561317 5.447625 32 H 2.097936 2.150607 6.340511 9.595705 1.080922 33 H 3.229944 2.145013 6.156720 12.250636 3.146001 34 H 3.225609 5.004207 1.936112 8.158025 4.360062 35 H 5.091035 6.137952 3.317047 10.938855 6.149105 36 H 6.920458 8.950645 3.344905 7.700853 8.217623 37 H 6.888206 9.090877 4.065639 5.629527 8.084681 38 H 8.062857 10.287482 5.831200 3.485584 9.092106 39 H 6.602402 8.653004 4.894029 3.488954 7.453256 40 H 5.116596 7.203863 2.530373 5.641519 6.201792 41 H 4.204320 4.547537 4.946230 10.732403 4.596317 42 H 7.133413 6.252687 8.281698 14.929380 7.145014 43 H 6.718456 6.108103 7.438955 14.691264 6.991599 44 H 3.263189 3.959253 4.078598 10.952996 4.120610 45 H 2.518833 4.181066 2.755405 9.197160 3.744995 46 H 5.634517 6.954923 3.005716 9.655957 6.660070 47 H 6.637031 7.922928 3.472508 10.548012 7.742513 48 H 6.093256 6.951983 4.187388 11.338400 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386055 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894680 3.919095 2.561956 1.535120 0.000000 16 C 5.459870 2.976361 2.526768 1.506824 2.481731 17 C 7.235581 4.807741 4.826260 3.916739 4.666112 18 C 6.679402 4.390981 4.277585 3.673321 4.351211 19 C 10.347842 8.952922 8.929081 8.921613 9.276505 20 C 7.381906 5.363311 5.288546 4.937794 5.488799 21 C 8.360700 6.397259 6.525884 6.143974 6.774990 22 C 9.231986 7.472146 7.590711 7.341200 7.891813 23 C 9.231168 7.661802 7.625737 7.539917 7.941494 24 C 8.353614 6.824197 6.600963 6.600313 6.883954 25 C 7.386264 5.631973 5.349010 5.240462 5.573502 26 C 3.311766 2.515201 1.525466 2.537184 2.999011 27 C 3.726349 3.582284 2.535855 3.621214 3.663816 28 C 4.387828 4.717551 3.805883 4.764231 4.654446 29 C 4.697802 5.074805 4.347838 5.118540 5.095035 30 C 4.370288 4.385465 3.844169 4.417123 4.637815 31 C 3.680524 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222078 6.632727 7.633727 33 H 1.080404 2.863028 3.589611 4.877040 5.918827 34 H 4.372590 2.656770 1.930886 2.491873 3.088193 35 H 4.918780 2.740787 2.164121 1.091901 2.153851 36 H 8.159109 5.768793 5.885696 4.952571 5.662802 37 H 8.603277 6.548609 6.813776 6.306283 7.047977 38 H 10.065392 8.330700 8.550128 8.270622 8.869496 39 H 8.601493 7.280892 6.943119 7.076741 7.226808 40 H 6.842864 5.148979 4.636381 4.618221 4.802246 41 H 4.011834 3.827208 2.732014 3.865216 3.817211 42 H 5.528082 6.121649 5.430623 6.168659 6.058335 43 H 5.016734 5.061875 4.689567 5.088411 5.348847 44 H 2.727288 1.089852 2.184439 2.817567 4.228837 45 H 3.299553 1.089373 2.176968 2.735075 4.180676 46 H 6.067397 4.219745 2.781301 2.168487 1.091173 47 H 6.848250 4.712324 3.512176 2.172051 1.091955 48 H 5.883345 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027727 2.501161 3.716937 1.398887 22 C 5.973324 4.402729 3.771968 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159883 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772066 27 C 4.878536 7.245947 6.567121 10.543409 7.385565 28 C 6.128154 8.532915 7.915704 11.880046 8.763037 29 C 6.575905 8.988719 8.556737 12.921618 9.554519 30 C 5.869212 8.216299 7.963635 12.731317 9.095978 31 C 4.530113 6.858607 6.612028 11.486153 7.766588 32 H 6.769388 7.957482 7.055212 8.848930 7.132048 33 H 5.741949 7.651905 7.229654 11.266978 8.081215 34 H 2.453670 4.203960 3.189465 7.101992 3.792254 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742549 2.723922 4.582050 2.157934 38 H 6.859801 5.067310 4.644829 2.671891 3.401659 39 H 6.183451 5.870700 4.631868 2.673202 3.401298 40 H 3.782029 4.021510 2.685943 4.591381 2.147494 41 H 4.901566 7.150111 6.297525 9.789717 6.929751 42 H 7.639267 10.054105 9.632431 13.940125 10.624542 43 H 6.509125 8.770629 8.658553 13.618185 9.865808 44 H 3.392235 5.164231 5.014757 9.866634 6.127707 45 H 2.565417 3.951432 3.545409 8.112960 4.480149 46 H 2.769609 4.794696 4.199916 8.596317 5.102750 47 H 2.685560 4.465649 4.390917 9.442406 5.585117 48 H 3.436812 5.699338 5.407595 10.257408 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036398 9.076675 9.033580 7.932794 6.724834 27 C 8.709864 9.618339 9.377315 8.163376 7.079401 28 C 10.089998 11.000045 10.736934 9.502257 8.441023 29 C 10.843790 11.852819 11.716164 10.537000 9.395260 30 C 10.318871 11.426594 11.451799 10.367498 9.138376 31 C 8.964742 10.095003 10.179227 9.145870 7.886342 32 H 7.897549 8.335268 8.060469 7.304338 6.809284 33 H 9.087457 10.043651 10.099963 9.205146 8.157517 34 H 5.115462 6.004634 5.847294 4.733869 3.548331 35 H 6.797513 8.066116 8.394967 7.543246 6.170642 36 H 2.929033 4.246049 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272968 9.067193 8.694533 7.427787 6.444705 42 H 11.920666 12.919044 12.754170 11.554669 10.434259 43 H 11.041200 12.201029 12.310004 11.272544 10.010956 44 H 7.082604 8.235389 8.546630 7.776931 6.547544 45 H 5.411775 6.506785 6.803270 6.090306 4.907050 46 H 6.456047 7.444769 7.324443 6.170492 4.939487 47 H 6.779978 7.937461 8.092193 7.129653 5.816543 48 H 7.837405 8.941970 8.944473 7.836960 6.554086 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640692 5.631299 6.456326 7.219617 7.227909 33 H 3.152487 3.658001 4.063043 4.065641 3.606337 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308861 8.321403 9.603041 10.028556 9.212131 37 H 8.334625 9.148343 10.513971 11.153647 10.504647 38 H 10.052109 10.639384 12.022759 12.845437 12.372765 39 H 8.157780 8.204723 9.491521 10.619051 10.590747 40 H 5.910548 6.148736 7.488538 8.492650 8.328188 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980720 4.912098 4.966471 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319627 3.649803 4.730403 5.436792 5.220572 47 H 4.009143 4.725439 5.636447 5.960557 5.409209 48 H 2.672754 3.194921 3.929408 4.240291 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486602 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990297 4.953283 0.000000 35 H 2.825546 7.126418 4.792967 3.492463 0.000000 36 H 7.857270 8.765688 8.580908 5.244056 5.209954 37 H 9.128950 8.357991 9.264593 5.643348 6.806755 38 H 11.025913 9.087072 10.880697 7.026848 8.932869 39 H 9.444514 7.352868 9.477972 5.018021 8.082229 40 H 7.134410 6.451009 7.574989 2.764764 5.631658 41 H 3.363251 5.289474 4.212876 3.180145 4.519882 42 H 3.383837 8.000982 4.830042 6.932881 6.050257 43 H 2.132238 8.015230 4.114582 6.555060 4.560111 44 H 2.794208 5.157316 2.689431 3.641589 2.568130 45 H 4.096456 4.594616 3.789567 2.556015 3.026346 46 H 4.243848 7.403124 6.244642 2.663190 3.059891 47 H 4.431886 8.588537 6.842328 3.894751 2.516294 48 H 3.073290 7.889850 5.746777 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316817 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282020 4.950821 4.296449 0.000000 40 H 4.743459 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822766 10.110537 7.366448 5.468154 42 H 11.089901 12.235963 13.916804 11.595887 9.511479 43 H 9.717337 11.142975 13.115240 11.548810 9.243349 44 H 6.059920 7.092750 9.040060 8.291456 6.109571 45 H 4.859918 5.513363 7.323171 6.660693 4.598800 46 H 5.802612 6.887155 8.469305 6.397177 4.059764 47 H 5.352938 6.961955 8.866386 7.548812 5.158623 48 H 6.692611 8.111357 9.929697 8.104565 5.718494 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471062 5.965367 4.506807 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491023 6.391102 6.054254 4.763604 4.407403 47 H 4.894165 6.874334 5.987933 4.915782 4.826603 48 H 3.557145 5.135884 4.550701 4.420698 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796906491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000013 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000159 0.000000093 -0.000000139 2 9 0.000000243 0.000000604 0.000000299 3 9 0.000000170 0.000000683 0.000000175 4 8 0.000000046 0.000000101 -0.000000056 5 7 0.000000374 0.000000016 0.000000293 6 7 0.000000196 -0.000000242 0.000000499 7 7 0.000000275 -0.000000107 0.000000579 8 7 -0.000000111 -0.000000098 -0.000000093 9 7 -0.000000469 -0.000001287 -0.000000592 10 6 0.000000245 -0.000000285 0.000000574 11 6 0.000000232 0.000000227 0.000000685 12 6 0.000000142 0.000000082 0.000000262 13 6 0.000000082 0.000000165 0.000000116 14 6 -0.000000003 0.000000323 -0.000000102 15 6 -0.000000081 0.000000446 -0.000000253 16 6 0.000000013 0.000000043 -0.000000074 17 6 -0.000000113 -0.000000200 -0.000000260 18 6 -0.000000129 -0.000000251 -0.000000345 19 6 -0.000000434 -0.000001116 -0.000000556 20 6 -0.000000250 -0.000000471 -0.000000340 21 6 -0.000000274 -0.000000692 -0.000000363 22 6 -0.000000348 -0.000000886 -0.000000424 23 6 -0.000000319 -0.000000918 -0.000000450 24 6 -0.000000315 -0.000000697 -0.000000445 25 6 -0.000000278 -0.000000468 -0.000000381 26 6 0.000000151 0.000000448 0.000000184 27 6 0.000000163 0.000000457 0.000000138 28 6 0.000000197 0.000000674 0.000000202 29 6 0.000000256 0.000000843 0.000000318 30 6 0.000000285 0.000000815 0.000000357 31 6 0.000000172 0.000000663 0.000000242 32 1 0.000000276 -0.000000411 0.000000582 33 1 0.000000390 0.000000252 0.000000678 34 1 -0.000000067 -0.000000032 -0.000000052 35 1 0.000000051 0.000000429 0.000000018 36 1 -0.000000206 -0.000000281 -0.000000300 37 1 -0.000000243 -0.000000689 -0.000000291 38 1 -0.000000363 -0.000001047 -0.000000414 39 1 -0.000000342 -0.000000707 -0.000000500 40 1 -0.000000227 -0.000000344 -0.000000364 41 1 0.000000072 0.000000332 0.000000060 42 1 0.000000312 0.000000989 0.000000366 43 1 0.000000349 0.000000939 0.000000428 44 1 0.000000204 0.000000209 0.000000369 45 1 0.000000124 -0.000000069 0.000000260 46 1 -0.000000121 0.000000354 -0.000000320 47 1 -0.000000133 0.000000492 -0.000000359 48 1 -0.000000036 0.000000620 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-4.55D-11 R= 6.00D-02 Trust test= 6.00D-02 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.85721234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 -0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 -0.00000 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00000 -0.00000 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 0.00000 0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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0.00000 0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 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3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.028429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927259 6.670275 2 9 0 -1.999778 10.813994 2.821650 3 9 0 2.357981 9.390864 -0.063538 4 8 0 1.085912 8.421953 4.459199 5 7 0 1.126923 11.192013 5.092786 6 7 0 2.131410 10.913702 5.954335 7 7 0 2.718905 12.602310 4.576991 8 7 0 -0.490006 7.382038 6.489537 9 7 0 3.765242 4.253756 11.995099 10 6 0 3.058271 11.782575 5.605676 11 6 0 1.499056 12.197947 4.282328 12 6 0 -0.103086 10.428070 5.111497 13 6 0 -0.055681 9.191851 4.174609 14 6 0 -1.349054 8.335757 4.370750 15 6 0 -1.361819 7.112869 3.442864 16 6 0 -1.474882 7.878246 5.800914 17 6 0 -2.192349 7.232030 8.032918 18 6 0 -0.872892 7.015628 7.765425 19 6 0 2.983647 4.723225 11.282517 20 6 0 0.122259 6.433585 8.683382 21 6 0 -0.113974 6.374916 10.060929 22 6 0 0.817833 5.813037 10.915499 23 6 0 2.013634 5.304233 10.400059 24 6 0 2.264825 5.365339 9.026996 25 6 0 1.323991 5.926388 8.180238 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173752 9.302381 1.959470 28 6 0 1.274968 9.743786 0.651899 29 6 0 0.308091 10.531841 0.054440 30 6 0 -0.803973 10.887749 0.806876 31 6 0 -0.902303 10.445333 2.112534 32 1 0 4.010775 11.832258 6.114262 33 1 0 0.857132 12.599592 3.511686 34 1 0 0.928658 7.988715 5.319974 35 1 0 -2.207871 8.968115 4.136645 36 1 0 -2.742475 7.007108 8.933755 37 1 0 -1.027093 6.786613 10.475320 38 1 0 0.628443 5.773495 11.981767 39 1 0 3.192767 4.971441 8.629092 40 1 0 1.513687 5.968968 7.115009 41 1 0 1.952160 8.688729 2.391537 42 1 0 0.426744 10.856158 -0.972139 43 1 0 -1.595480 11.502514 0.395469 44 1 0 -0.928328 11.083138 4.832857 45 1 0 -0.246543 10.104538 6.141779 46 1 0 -0.475974 6.499784 3.616250 47 1 0 -2.249466 6.504252 3.627347 48 1 0 -1.371538 7.421346 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475602 3.882938 5.598867 2.841891 0.000000 6 N 5.959739 5.185592 6.211695 3.088253 1.352301 7 N 7.659731 5.342776 5.654923 4.489535 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368213 9 N 9.343159 12.665873 13.182601 9.019006 10.136176 10 C 7.239540 5.854298 6.192792 4.061820 2.083728 11 C 6.630870 4.036179 5.244427 3.802643 1.344332 12 C 4.115614 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699385 3.806734 5.596519 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272223 17 C 1.718857 6.326521 9.535128 4.993434 5.945032 18 C 2.540488 6.335485 8.796190 4.092163 5.346443 19 C 8.188875 11.555010 12.284595 7.989972 9.143599 20 C 3.985441 7.619116 9.500134 4.767175 6.045194 21 C 4.700883 8.698783 10.849486 6.083541 7.030412 22 C 6.073392 9.922645 11.649556 6.968653 7.933026 23 C 6.759393 10.192998 11.238594 6.773084 7.976174 24 C 6.291684 9.294137 9.942400 5.621165 7.122005 25 C 4.977409 7.978132 9.001753 4.486720 6.107209 26 C 5.270905 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034664 4.673409 29 C 7.831940 3.614321 2.348999 4.945557 5.146964 30 C 6.918256 2.344078 3.605030 4.794922 4.710622 31 C 5.604864 1.357647 4.059144 3.681562 3.682009 32 H 8.023413 6.928557 6.845242 4.787926 3.125689 33 H 6.819190 3.438960 5.032962 4.289847 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275914 6.218300 3.354302 4.120774 36 H 2.454510 7.238909 10.613587 6.056400 6.873043 37 H 4.424729 8.703135 11.371383 6.582768 7.281415 38 H 6.770795 10.780626 12.695118 7.988281 8.778774 39 H 7.115423 9.737778 9.787236 5.808001 7.447730 40 H 4.918459 7.365571 7.997108 3.640529 5.614193 41 H 6.570813 4.507722 2.585552 2.257605 3.774148 42 H 8.863665 4.503623 2.588884 5.988263 6.114439 43 H 7.352677 2.554187 4.505509 5.761390 5.438076 44 H 4.186790 2.294645 6.135007 3.358376 2.074482 45 H 3.531367 3.821049 6.767484 2.727197 2.041911 46 H 4.197093 4.643897 5.470876 2.616254 5.173630 47 H 3.436920 4.391511 6.571433 3.936280 5.960085 48 H 4.593323 3.476460 4.882470 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138661 11.217018 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899881 0.000000 11 C 2.201082 1.318472 5.658720 11.301885 2.086848 12 C 2.437045 3.602312 3.365563 10.023477 3.474633 13 C 3.303871 4.414914 2.970346 10.007212 4.296102 14 C 4.611634 5.898669 2.477257 10.047361 5.729755 15 C 5.740773 6.933435 3.180366 10.373139 6.783886 16 C 4.716235 6.434487 1.300155 8.886155 5.985931 17 C 6.047323 8.056287 2.302716 7.749960 7.359889 18 C 5.244126 7.367369 1.381575 6.857869 6.545406 19 C 8.212054 10.349596 6.489084 1.157180 9.059056 20 C 5.617458 7.852273 2.467263 5.384278 6.834042 21 C 6.519697 8.768080 3.729684 4.825832 7.691241 22 C 7.235705 9.480769 4.874562 3.504870 8.297539 23 C 7.158525 9.363090 5.087010 2.591483 8.126886 24 C 6.343767 8.507789 4.253806 3.506637 7.315456 25 C 5.520858 7.713437 2.875408 4.828102 6.628047 26 C 4.036644 4.379921 4.430532 11.347598 4.669407 27 C 4.412755 4.486474 5.193969 11.529019 4.795581 28 C 5.497092 5.065813 6.539954 12.845625 5.645949 29 C 6.187008 5.527417 7.208931 13.926434 6.320130 30 C 5.925663 5.437293 6.684401 13.786367 6.224639 31 C 4.917542 4.882545 5.358350 12.561317 5.447605 32 H 2.097936 2.150607 6.340530 9.595740 1.080922 33 H 3.229944 2.145012 6.156724 12.250648 3.146001 34 H 3.225613 5.004225 1.936115 8.158028 4.360075 35 H 5.091038 6.137947 3.317047 10.938855 6.149104 36 H 6.920490 8.950662 3.344906 7.700854 8.217654 37 H 6.888273 9.090935 4.065644 5.629527 8.084754 38 H 8.062913 10.287538 5.831203 3.485584 9.092174 39 H 6.602369 8.652990 4.894026 3.488954 7.453233 40 H 5.116555 7.203840 2.530369 5.641518 6.201761 41 H 4.204303 4.547552 4.946233 10.732411 4.596309 42 H 7.133389 6.252671 8.281699 14.929385 7.144987 43 H 6.718437 6.108076 7.438955 14.691264 6.991573 44 H 3.263192 3.959250 4.078585 10.952980 4.120610 45 H 2.518838 4.181066 2.755397 9.197142 3.744998 46 H 5.634515 6.954933 3.005719 9.655965 6.660073 47 H 6.637032 7.922932 3.472512 10.548020 7.742516 48 H 6.093249 6.951983 4.187391 11.338406 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976360 2.526768 1.506824 2.481731 17 C 7.235587 4.807743 4.826262 3.916738 4.666110 18 C 6.679411 4.390979 4.277586 3.673322 4.351212 19 C 10.347856 8.952914 8.929081 8.921615 9.276510 20 C 7.381918 5.363306 5.288547 4.937794 5.488802 21 C 8.360729 6.397269 6.525894 6.143977 6.774990 22 C 9.232015 7.472152 7.590719 7.341203 7.891814 23 C 9.231181 7.661795 7.625737 7.539919 7.941500 24 C 8.353610 6.824176 6.600954 6.600313 6.883963 25 C 7.386257 5.631950 5.349000 5.240460 5.573511 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726365 3.582285 2.535855 3.621212 3.663815 28 C 4.387840 4.717552 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095035 30 C 4.370278 4.385466 3.844169 4.417123 4.637817 31 C 3.680514 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222075 6.632730 7.633726 33 H 1.080404 2.863027 3.589623 4.877041 5.918835 34 H 4.372607 2.656767 1.930886 2.491873 3.088193 35 H 4.918774 2.740789 2.164121 1.091901 2.153851 36 H 8.159115 5.768796 5.885698 4.952570 5.662799 37 H 8.603319 6.548632 6.813792 6.306289 7.047973 38 H 10.065431 8.330714 8.550140 8.270626 8.869494 39 H 8.601477 7.280860 6.943104 7.076739 7.226820 40 H 6.842840 5.148942 4.636361 4.618217 4.802260 41 H 4.011858 3.827209 2.732014 3.865215 3.817208 42 H 5.528081 6.121651 5.430623 6.168658 6.058334 43 H 5.016717 5.061876 4.689567 5.088411 5.348850 44 H 2.727283 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735079 4.180678 46 H 6.067409 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297675 6.772068 27 C 4.878536 7.245948 6.567123 10.543415 7.385568 28 C 6.128154 8.532916 7.915706 11.880053 8.763041 29 C 6.575904 8.988719 8.556738 12.921622 9.554521 30 C 5.869211 8.216298 7.963635 12.731319 9.095979 31 C 4.530113 6.858606 6.612028 11.486153 7.766588 32 H 6.769404 7.957518 7.055244 8.848966 7.132083 33 H 5.741948 7.651902 7.229656 11.266988 8.081220 34 H 2.453672 4.203965 3.189469 7.101994 3.792258 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297528 9.789725 6.929756 42 H 7.639266 10.054104 9.632432 13.940130 10.624544 43 H 6.509124 8.770628 8.658553 13.618185 9.865808 44 H 3.392225 5.164221 5.014745 9.866618 6.127693 45 H 2.565420 3.951439 3.545406 8.112943 4.480140 46 H 2.769609 4.794694 4.199916 8.596324 5.102753 47 H 2.685560 4.465645 4.390917 9.442413 5.585120 48 H 3.436812 5.699336 5.407596 10.257414 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036407 9.076683 9.033582 7.932788 6.724827 27 C 8.709876 9.618350 9.377320 8.163373 7.079396 28 C 10.090010 11.000057 10.736940 9.502255 8.441020 29 C 10.843799 11.852829 11.716168 10.536997 9.395256 30 C 10.318879 11.426601 11.451800 10.367493 9.138370 31 C 8.964750 10.095010 10.179227 9.145863 7.886334 32 H 7.897615 8.335333 8.060505 7.304341 6.809285 33 H 9.087476 10.043670 10.099972 9.205142 8.157510 34 H 5.115475 6.004645 5.847297 4.733862 3.548322 35 H 6.797516 8.066118 8.394968 7.543244 6.170639 36 H 2.929027 4.246046 5.260266 5.270404 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272981 9.067206 8.694539 7.427785 6.444702 42 H 11.920675 12.919054 12.754175 11.554667 10.434255 43 H 11.041206 12.201035 12.310004 11.272538 10.010950 44 H 7.082603 8.235386 8.546615 7.776905 6.547516 45 H 5.411782 6.506787 6.803254 6.090275 4.907018 46 H 6.456046 7.444770 7.324449 6.170504 4.939498 47 H 6.779973 7.937459 8.092200 7.129667 5.816557 48 H 7.837405 8.941972 8.944478 7.836968 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640675 5.631277 6.456297 7.219584 7.227880 33 H 3.152504 3.658036 4.063078 4.065660 3.606339 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035740 4.987513 5.043778 4.091856 36 H 7.308861 8.321404 9.603041 10.028556 9.212129 37 H 8.334641 9.148360 10.513988 11.153662 10.504661 38 H 10.052122 10.639400 12.022774 12.845450 12.372776 39 H 8.157768 8.204713 9.491514 10.619042 10.590736 40 H 5.910532 6.148722 7.488526 8.492638 8.328175 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734525 3.980728 4.912107 4.966481 4.032638 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319629 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636445 5.960556 5.409210 48 H 2.672754 3.194919 3.929405 4.240290 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486581 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990307 4.953303 0.000000 35 H 2.825545 7.126419 4.792958 3.492464 0.000000 36 H 7.857269 8.765728 8.580902 5.244061 5.209953 37 H 9.128964 8.358078 9.264622 5.643367 6.806760 38 H 11.025924 9.087155 10.880724 7.026863 8.932872 39 H 9.444502 7.352845 9.477960 5.018007 8.082225 40 H 7.134396 6.450978 7.574970 2.764740 5.631654 41 H 3.363251 5.289457 4.212917 3.180145 4.519880 42 H 3.383837 8.000946 4.830061 6.932881 6.050254 43 H 2.132238 8.015199 4.114571 6.555059 4.560110 44 H 2.794214 5.157317 2.689422 3.641584 2.568125 45 H 4.096459 4.594620 3.789562 2.556006 3.026355 46 H 4.243851 7.403125 6.244659 2.663190 3.059891 47 H 4.431887 8.588540 6.842332 3.894751 2.516294 48 H 3.073293 7.889842 5.746788 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316803 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822785 10.110555 7.366439 5.468139 42 H 11.089900 12.235977 13.916818 11.595879 9.511468 43 H 9.717335 11.142987 13.115250 11.548800 9.243336 44 H 6.059910 7.092761 9.040064 8.291421 6.109533 45 H 4.859925 5.513388 7.323181 6.660650 4.598752 46 H 5.802609 6.887151 8.469304 6.397193 4.059782 47 H 5.352933 6.961943 8.866380 7.548832 5.158647 48 H 6.692608 8.111355 9.929697 8.104576 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471069 5.965377 4.506815 0.000000 45 H 4.571994 7.185129 6.065810 1.770810 0.000000 46 H 3.491022 6.391103 6.054257 4.763601 4.407401 47 H 4.894162 6.874333 5.987934 4.915777 4.826606 48 H 3.557141 5.135884 4.550705 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4793809702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000142 0.000000036 -0.000000167 2 9 0.000000229 0.000000588 0.000000312 3 9 0.000000223 0.000000694 0.000000143 4 8 0.000000015 0.000000060 0.000000011 5 7 0.000000021 -0.000000086 0.000000547 6 7 0.000000156 -0.000000120 0.000000365 7 7 0.000000547 -0.000000060 0.000000775 8 7 -0.000000089 -0.000000033 -0.000000405 9 7 -0.000000563 -0.000001237 -0.000000695 10 6 0.000000249 -0.000000148 0.000000519 11 6 0.000000392 -0.000000107 0.000000553 12 6 0.000000172 0.000000035 0.000000295 13 6 0.000000024 0.000000376 0.000000036 14 6 0.000000027 0.000000276 0.000000044 15 6 -0.000000079 0.000000472 -0.000000239 16 6 -0.000000218 0.000000156 -0.000000288 17 6 -0.000000227 -0.000000183 -0.000000271 18 6 -0.000000294 -0.000000300 0.000000043 19 6 -0.000000133 -0.000001290 -0.000000269 20 6 -0.000000185 -0.000000499 -0.000000315 21 6 -0.000000244 -0.000000636 -0.000000340 22 6 -0.000000381 -0.000000808 -0.000000386 23 6 -0.000000513 -0.000000819 -0.000000542 24 6 -0.000000335 -0.000000738 -0.000000592 25 6 -0.000000271 -0.000000550 -0.000000380 26 6 0.000000150 0.000000438 0.000000177 27 6 0.000000096 0.000000500 0.000000155 28 6 0.000000117 0.000000675 0.000000273 29 6 0.000000306 0.000000844 0.000000276 30 6 0.000000270 0.000000807 0.000000330 31 6 0.000000286 0.000000558 0.000000343 32 1 0.000000220 -0.000000377 0.000000588 33 1 0.000000336 0.000000268 0.000000545 34 1 -0.000000002 -0.000000030 -0.000000048 35 1 0.000000088 0.000000407 0.000000029 36 1 -0.000000163 -0.000000290 -0.000000296 37 1 -0.000000217 -0.000000617 -0.000000290 38 1 -0.000000311 -0.000000995 -0.000000407 39 1 -0.000000351 -0.000000785 -0.000000495 40 1 -0.000000253 -0.000000395 -0.000000408 41 1 0.000000075 0.000000364 0.000000045 42 1 0.000000305 0.000000994 0.000000363 43 1 0.000000320 0.000000942 0.000000410 44 1 0.000000247 0.000000209 0.000000353 45 1 0.000000119 -0.000000039 0.000000201 46 1 -0.000000142 0.000000353 -0.000000341 47 1 -0.000000129 0.000000484 -0.000000367 48 1 -0.000000031 0.000000605 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001290 RMS 0.000000417 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 0.000000090 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.14D-11 DEPred=-1.03D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.92136635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 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 0.000258 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.270525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670276 2 9 0 -1.999800 10.813970 2.821626 3 9 0 2.358003 9.390891 -0.063520 4 8 0 1.085907 8.421976 4.459209 5 7 0 1.126900 11.192015 5.092807 6 7 0 2.131342 10.913723 5.954414 7 7 0 2.718925 12.602271 4.577035 8 7 0 -0.490006 7.382036 6.489529 9 7 0 3.765262 4.253751 11.995071 10 6 0 3.058231 11.782571 5.605768 11 6 0 1.499085 12.197912 4.282328 12 6 0 -0.103117 10.428083 5.111487 13 6 0 -0.055692 9.191859 4.174606 14 6 0 -1.349058 8.335754 4.370745 15 6 0 -1.361810 7.112865 3.442859 16 6 0 -1.474885 7.878243 5.800908 17 6 0 -2.192342 7.232035 8.032919 18 6 0 -0.872887 7.015632 7.765421 19 6 0 2.983664 4.723222 11.282494 20 6 0 0.122267 6.433588 8.683373 21 6 0 -0.113926 6.374992 10.060930 22 6 0 0.817884 5.813111 10.915496 23 6 0 2.013647 5.304232 10.400040 24 6 0 2.264799 5.365267 9.026966 25 6 0 1.323962 5.926319 8.180213 26 6 0 0.064270 9.651576 2.725015 27 6 0 1.173757 9.302396 1.959477 28 6 0 1.274979 9.743799 0.651906 29 6 0 0.308097 10.531841 0.054437 30 6 0 -0.803979 10.887736 0.806862 31 6 0 -0.902314 10.445321 2.112520 32 1 0 4.010710 11.832262 6.114399 33 1 0 0.857205 12.599535 3.511639 34 1 0 0.928650 7.988733 5.319981 35 1 0 -2.207880 8.968104 4.136637 36 1 0 -2.742463 7.007114 8.933759 37 1 0 -1.027014 6.786749 10.475329 38 1 0 0.628527 5.773626 11.981771 39 1 0 3.192711 4.971310 8.629051 40 1 0 1.513626 5.968846 7.114976 41 1 0 1.952169 8.688755 2.391552 42 1 0 0.426755 10.856157 -0.972142 43 1 0 -1.595490 11.502490 0.395447 44 1 0 -0.928346 11.083156 4.832820 45 1 0 -0.246604 10.104559 6.141767 46 1 0 -0.475959 6.499789 3.616246 47 1 0 -2.249451 6.504239 3.627342 48 1 0 -1.371532 7.421341 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909016 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651213 4.233781 4.797093 0.000000 5 N 5.475578 3.882967 5.598873 2.841873 0.000000 6 N 5.959679 5.185619 6.211757 3.088265 1.352301 7 N 7.659709 5.342832 5.654908 4.489488 2.188467 8 N 2.551626 5.245108 7.422204 2.772576 4.368198 9 N 9.343157 12.665880 13.182572 9.018994 10.136158 10 C 7.239489 5.854341 6.192841 4.061805 2.083728 11 C 6.630866 4.036229 5.244378 3.802590 1.344331 12 C 4.115603 2.998296 5.823537 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994126 5.875230 2.438097 3.848372 15 C 3.699395 3.806723 5.596527 2.956021 5.055242 16 C 1.735502 4.215466 7.167333 2.941676 4.272209 17 C 1.718857 6.326524 9.535126 4.993424 5.945003 18 C 2.540487 6.335488 8.796182 4.092153 5.346418 19 C 8.188874 11.555017 12.284568 7.989961 9.143581 20 C 3.985440 7.619120 9.500121 4.767164 6.045169 21 C 4.700886 8.698768 10.849450 6.083504 7.030335 22 C 6.073395 9.922634 11.649518 6.968619 7.932957 23 C 6.759392 10.193004 11.238570 6.773072 7.976154 24 C 6.291679 9.294160 9.942398 5.621180 7.122037 25 C 4.977403 7.978157 9.001757 4.486741 6.107247 26 C 5.270904 2.370839 3.620097 2.358620 3.018041 27 C 6.426839 3.619339 2.345802 2.651701 3.659318 28 C 7.588979 4.071501 1.345110 4.034665 4.673420 29 C 7.831946 3.614321 2.348999 4.945557 5.146984 30 C 6.918260 2.344078 3.605030 4.794922 4.710648 31 C 5.604866 1.357647 4.059144 3.681562 3.682033 32 H 8.023347 6.928601 6.845321 4.787920 3.125689 33 H 6.819213 3.439017 5.032848 4.289778 2.133996 34 H 4.132124 4.774889 5.743796 0.976401 3.217441 35 H 2.844803 2.275912 6.218309 3.354302 4.120776 36 H 2.454512 7.238914 10.613585 6.056390 6.873011 37 H 4.424735 8.703103 11.371334 6.582713 7.281295 38 H 6.770800 10.780605 12.695068 7.988235 8.778675 39 H 7.115416 9.737815 9.787248 5.808038 7.447803 40 H 4.918448 7.365613 7.997136 3.640590 5.614287 41 H 6.570813 4.507722 2.585551 2.257606 3.774143 42 H 8.863672 4.503623 2.588884 5.988263 6.114459 43 H 7.352683 2.554187 4.505509 5.761390 5.438106 44 H 4.186809 2.294641 6.134982 3.358375 2.074483 45 H 3.531333 3.821034 6.767488 2.727211 2.041908 46 H 4.197103 4.643885 5.470877 2.616259 5.173622 47 H 3.436934 4.391502 6.571443 3.936284 5.960082 48 H 4.593331 3.476444 4.882483 3.361011 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430647 6.419169 0.000000 9 N 9.138624 11.216945 7.629185 0.000000 10 C 1.317411 1.358429 5.721514 9.899809 0.000000 11 C 2.201082 1.318472 5.658699 11.301843 2.086848 12 C 2.437044 3.602313 3.365574 10.023496 3.474632 13 C 3.303884 4.414902 2.970346 10.007211 4.296106 14 C 4.611629 5.898662 2.477255 10.047356 5.729749 15 C 5.740779 6.933422 3.180360 10.373125 6.783885 16 C 4.716204 6.434466 1.300156 8.886154 5.985899 17 C 6.047252 8.056247 2.302716 7.749959 7.359820 18 C 5.244068 7.367323 1.381575 6.857868 6.545341 19 C 8.212015 10.349525 6.489082 1.157180 9.058983 20 C 5.617402 7.852215 2.467263 5.384277 6.833970 21 C 6.519569 8.767962 3.729676 4.825833 7.691096 22 C 7.235589 9.480651 4.874555 3.504871 8.297398 23 C 7.158480 9.363022 5.087008 2.591484 8.126812 24 C 6.343796 8.507782 4.253810 3.506637 7.315458 25 C 5.520891 7.713440 2.875414 4.828102 6.628057 26 C 4.036684 4.379929 4.430530 11.347590 4.669441 27 C 4.412807 4.486461 5.193964 11.529001 4.795618 28 C 5.497152 5.065815 6.539949 12.845604 5.646001 29 C 6.187067 5.527447 7.208928 13.926419 6.320193 30 C 5.925713 5.437342 6.684401 13.786361 6.224700 31 C 4.917583 4.882585 5.358350 12.561314 5.447654 32 H 2.097936 2.150607 6.340480 9.595644 1.080922 33 H 3.229944 2.145013 6.156712 12.250613 3.146001 34 H 3.225607 5.004177 1.936106 8.158019 4.360045 35 H 5.091031 6.137958 3.317047 10.938854 6.149105 36 H 6.920410 8.950620 3.344905 7.700852 8.217576 37 H 6.888091 9.090777 4.065630 5.629529 8.084558 38 H 8.062759 10.287384 5.831194 3.485585 9.091991 39 H 6.602458 8.653027 4.894033 3.488953 7.453294 40 H 5.116668 7.203903 2.530382 5.641519 6.201847 41 H 4.204351 4.547511 4.946226 10.732387 4.596330 42 H 7.133451 6.252706 8.281697 14.929367 7.145055 43 H 6.718485 6.108141 7.438956 14.691261 6.991639 44 H 3.263185 3.959259 4.078617 10.953016 4.120610 45 H 2.518824 4.181066 2.755416 9.197184 3.744990 46 H 5.634524 6.954904 3.005713 9.655949 6.660066 47 H 6.637030 7.922921 3.472504 10.548002 7.742509 48 H 6.093271 6.951981 4.187386 11.338392 6.996044 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386043 1.551852 0.000000 14 C 4.799583 2.545370 1.563388 0.000000 15 C 5.894670 3.919094 2.561956 1.535120 0.000000 16 C 5.459865 2.976363 2.526767 1.506824 2.481731 17 C 7.235572 4.807739 4.826257 3.916739 4.666116 18 C 6.679387 4.390983 4.277583 3.673321 4.351211 19 C 10.347815 8.952932 8.929080 8.921611 9.276498 20 C 7.381886 5.363316 5.288544 4.937792 5.488797 21 C 8.360648 6.397238 6.525867 6.143968 6.774993 22 C 9.231935 7.472130 7.590696 7.341194 7.891814 23 C 9.231142 7.661810 7.625735 7.539915 7.941488 24 C 8.353619 6.824230 6.600976 6.600315 6.883941 25 C 7.386274 5.632008 5.349026 5.240464 5.573490 26 C 3.311758 2.515200 1.525465 2.537185 2.999010 27 C 3.726323 3.582282 2.535855 3.621216 3.663819 28 C 4.387808 4.717548 3.805883 4.764234 4.654449 29 C 4.697799 5.074802 4.347838 5.118542 5.095036 30 C 4.370301 4.385463 3.844169 4.417124 4.637813 31 C 3.680538 3.103677 2.557369 3.122408 3.617486 32 H 3.130247 4.461068 5.222083 6.632723 7.633729 33 H 1.080404 2.863029 3.589591 4.877037 5.918810 34 H 4.372563 2.656773 1.930887 2.491872 3.088194 35 H 4.918788 2.740784 2.164121 1.091901 2.153851 36 H 8.159101 5.768790 5.885693 4.952572 5.662806 37 H 8.603204 6.548565 6.813745 6.306273 7.047984 38 H 10.065324 8.330671 8.550105 8.270615 8.869500 39 H 8.601520 7.280942 6.943143 7.076745 7.226791 40 H 6.842907 5.149042 4.636416 4.618227 4.802225 41 H 4.011795 3.827207 2.732015 3.865219 3.817216 42 H 5.528079 6.121646 5.430623 6.168661 6.058336 43 H 5.016757 5.061873 4.689567 5.088412 5.348844 44 H 2.727297 1.089853 2.184439 2.817575 4.228841 45 H 3.299556 1.089373 2.176968 2.735068 4.180673 46 H 6.067377 4.219745 2.781300 2.168487 1.091173 47 H 6.848244 4.712324 3.512176 2.172051 1.091955 48 H 5.883337 4.245269 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718024 3.027732 2.501161 3.716938 1.398887 22 C 5.973321 4.402733 3.771967 2.452172 2.418935 23 C 6.320395 5.197117 4.266402 1.434305 2.792796 24 C 5.541456 4.933463 3.763014 2.452834 2.418637 25 C 4.159885 3.753796 2.486926 3.718360 1.398057 26 C 3.869732 6.254624 5.764733 10.297668 6.772063 27 C 4.878536 7.245945 6.567117 10.543398 7.385558 28 C 6.128155 8.532915 7.915701 11.880034 8.763030 29 C 6.575906 8.988720 8.556735 12.921609 9.554514 30 C 5.869213 8.216301 7.963635 12.731313 9.095976 31 C 4.530114 6.858608 6.612028 11.486151 7.766587 32 H 6.769365 7.957429 7.055163 8.848869 7.131991 33 H 5.741950 7.651912 7.229651 11.266957 8.081204 34 H 2.453666 4.203952 3.189457 7.101986 3.792246 35 H 2.120113 4.265582 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742560 2.723921 4.582051 2.157933 38 H 6.859797 5.067316 4.644829 2.671892 3.401659 39 H 6.183454 5.870694 4.631868 2.673201 3.401298 40 H 3.782032 4.021501 2.685942 4.591382 2.147494 41 H 4.901565 7.150107 6.297519 9.789703 6.929742 42 H 7.639268 10.054107 9.632430 13.940114 10.624537 43 H 6.509126 8.770633 8.658554 13.618183 9.865808 44 H 3.392251 5.164247 5.014775 9.866655 6.127726 45 H 2.565413 3.951424 3.545413 8.112983 4.480162 46 H 2.769610 4.794701 4.199916 8.596309 5.102747 47 H 2.685560 4.465654 4.390916 9.442397 5.585113 48 H 3.436812 5.699341 5.407595 10.257402 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036380 9.076658 9.033575 7.932803 6.724845 27 C 8.709843 9.618317 9.377305 8.163379 7.079408 28 C 10.089978 11.000024 10.736923 9.502259 8.441029 29 C 10.843773 11.852801 11.716156 10.537004 9.395268 30 C 10.318857 11.426580 11.451795 10.367506 9.138386 31 C 8.964728 10.094990 10.179225 9.145880 7.886354 32 H 7.897439 8.335158 8.060407 7.304334 6.809286 33 H 9.087422 10.043615 10.099944 9.205150 8.157528 34 H 5.115439 6.004613 5.847287 4.733878 3.548344 35 H 6.797508 8.066111 8.394966 7.543249 6.170646 36 H 2.929044 4.246056 5.260263 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272944 9.067169 8.694519 7.427788 6.444710 42 H 11.920648 12.919026 12.754161 11.554672 10.434265 43 H 11.041188 12.201018 12.310002 11.272553 10.010967 44 H 7.082600 8.235389 8.546650 7.776972 6.547587 45 H 5.411757 6.506777 6.803291 6.090354 4.907100 46 H 6.456050 7.444770 7.324435 6.170477 4.939471 47 H 6.779987 7.937467 8.092185 7.129632 5.816520 48 H 7.837406 8.941970 8.944467 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640719 5.631333 6.456372 7.219667 7.227953 33 H 3.152457 3.657942 4.062984 4.065603 3.606329 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760883 4.035746 4.987521 5.043786 4.091861 36 H 7.308860 8.321401 9.603040 10.028559 9.212134 37 H 8.334596 9.148312 10.513941 11.153620 10.504623 38 H 10.052085 10.639355 12.022729 12.845411 12.372744 39 H 8.157798 8.204737 9.491533 10.619064 10.590763 40 H 5.910575 6.148760 7.488558 8.492670 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734511 3.980709 4.912083 4.966456 4.032617 45 H 3.460640 4.489147 5.708235 6.127468 5.420816 46 H 3.319624 3.649802 4.730402 5.436789 5.220567 47 H 4.009143 4.725443 5.636451 5.960561 5.409210 48 H 2.672754 3.194928 3.929414 4.240293 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486636 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990282 4.953252 0.000000 35 H 2.825548 7.126416 4.792980 3.492462 0.000000 36 H 7.857272 8.765626 8.580919 5.244048 5.209956 37 H 9.128925 8.357845 9.264542 5.643314 6.806744 38 H 11.025893 9.086930 10.880646 7.026821 8.932862 39 H 9.444533 7.352909 9.477991 5.018043 8.082235 40 H 7.134435 6.451065 7.575023 2.764805 5.631666 41 H 3.363251 5.289500 4.212807 3.180145 4.519886 42 H 3.383837 8.001036 4.830005 6.932881 6.050262 43 H 2.132238 8.015276 4.114593 6.555060 4.560114 44 H 2.794198 5.157314 2.689446 3.641595 2.568136 45 H 4.096450 4.594609 3.789574 2.556028 3.026332 46 H 4.243842 7.403123 6.244611 2.663192 3.059891 47 H 4.431884 8.588534 6.842320 3.894750 2.516295 48 H 3.073285 7.889865 5.746758 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316844 0.000000 38 H 4.709081 2.456950 0.000000 39 H 6.282009 4.950822 4.296449 0.000000 40 H 4.743445 4.291362 4.950475 2.471199 0.000000 41 H 8.226054 8.822732 10.110505 7.366460 5.468178 42 H 11.089904 12.235936 13.916778 11.595898 9.511498 43 H 9.717342 11.142953 13.115222 11.548828 9.243370 44 H 6.059937 7.092725 9.040048 8.291510 6.109635 45 H 4.859907 5.513317 7.323147 6.660759 4.598877 46 H 5.802617 6.887164 8.469310 6.397155 4.059737 47 H 5.352944 6.961975 8.866399 7.548781 5.158584 48 H 6.692615 8.111361 9.929699 8.104551 5.718478 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471053 5.965351 4.506795 0.000000 45 H 4.572004 7.185125 6.065798 1.770810 0.000000 46 H 3.491025 6.391099 6.054247 4.763608 4.407406 47 H 4.894171 6.874338 5.987932 4.915789 4.826598 48 H 3.557155 5.135887 4.550696 4.420697 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303108 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802740888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000041 0.000015 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000230 0.000000136 -0.000000132 2 9 0.000000200 0.000000632 0.000000310 3 9 0.000000135 0.000000682 0.000000206 4 8 -0.000000007 0.000000166 -0.000000051 5 7 0.000000346 -0.000000040 0.000000396 6 7 0.000000209 -0.000000339 0.000000415 7 7 0.000000229 -0.000000056 0.000000745 8 7 -0.000000051 -0.000000162 -0.000000096 9 7 -0.000000337 -0.000001381 -0.000000449 10 6 0.000000321 -0.000000222 0.000000491 11 6 0.000000260 0.000000276 0.000000501 12 6 0.000000159 0.000000282 0.000000297 13 6 0.000000129 -0.000000009 0.000000187 14 6 -0.000000039 0.000000365 -0.000000161 15 6 -0.000000101 0.000000381 -0.000000297 16 6 -0.000000038 0.000000094 -0.000000041 17 6 -0.000000025 -0.000000152 -0.000000279 18 6 -0.000000170 -0.000000284 -0.000000315 19 6 -0.000000786 -0.000000890 -0.000000893 20 6 -0.000000259 -0.000000436 -0.000000423 21 6 -0.000000264 -0.000000740 -0.000000285 22 6 -0.000000277 -0.000000938 -0.000000400 23 6 -0.000000200 -0.000000992 -0.000000373 24 6 -0.000000304 -0.000000706 -0.000000318 25 6 -0.000000209 -0.000000452 -0.000000371 26 6 0.000000179 0.000000452 0.000000130 27 6 0.000000106 0.000000476 0.000000151 28 6 0.000000279 0.000000681 0.000000106 29 6 0.000000225 0.000000806 0.000000370 30 6 0.000000264 0.000000838 0.000000356 31 6 0.000000229 0.000000640 0.000000173 32 1 0.000000259 -0.000000447 0.000000580 33 1 0.000000390 0.000000249 0.000000726 34 1 -0.000000073 -0.000000026 -0.000000093 35 1 0.000000067 0.000000376 0.000000039 36 1 -0.000000225 -0.000000272 -0.000000307 37 1 -0.000000247 -0.000000710 -0.000000297 38 1 -0.000000380 -0.000001055 -0.000000453 39 1 -0.000000361 -0.000000677 -0.000000501 40 1 -0.000000227 -0.000000339 -0.000000337 41 1 0.000000079 0.000000314 0.000000078 42 1 0.000000328 0.000000983 0.000000357 43 1 0.000000353 0.000000940 0.000000442 44 1 0.000000209 0.000000143 0.000000443 45 1 0.000000100 -0.000000074 0.000000250 46 1 -0.000000103 0.000000346 -0.000000311 47 1 -0.000000108 0.000000520 -0.000000364 48 1 -0.000000035 0.000000620 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001381 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000075 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.64D-11 DEPred=-7.27D-11 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.22667091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53559 0.46441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 -0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 -0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.998204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927264 6.670277 2 9 0 -1.999790 10.813980 2.821636 3 9 0 2.357994 9.390879 -0.063528 4 8 0 1.085910 8.421966 4.459204 5 7 0 1.126909 11.192015 5.092797 6 7 0 2.131373 10.913715 5.954377 7 7 0 2.718913 12.602292 4.577016 8 7 0 -0.490006 7.382036 6.489532 9 7 0 3.765252 4.253749 11.995082 10 6 0 3.058247 11.782575 5.605726 11 6 0 1.499070 12.197929 4.282328 12 6 0 -0.103104 10.428077 5.111491 13 6 0 -0.055687 9.191855 4.174607 14 6 0 -1.349055 8.335755 4.370747 15 6 0 -1.361812 7.112865 3.442862 16 6 0 -1.474883 7.878245 5.800911 17 6 0 -2.192344 7.232037 8.032920 18 6 0 -0.872889 7.015631 7.765423 19 6 0 2.983655 4.723220 11.282503 20 6 0 0.122264 6.433587 8.683377 21 6 0 -0.113947 6.374958 10.060930 22 6 0 0.817861 5.813077 10.915497 23 6 0 2.013640 5.304231 10.400048 24 6 0 2.264809 5.365296 9.026979 25 6 0 1.323974 5.926348 8.180224 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173755 9.302389 1.959474 28 6 0 1.274975 9.743793 0.651903 29 6 0 0.308095 10.531840 0.054438 30 6 0 -0.803976 10.887741 0.806868 31 6 0 -0.902309 10.445326 2.112526 32 1 0 4.010738 11.832264 6.114336 33 1 0 0.857169 12.599563 3.511661 34 1 0 0.928654 7.988724 5.319978 35 1 0 -2.207875 8.968107 4.136640 36 1 0 -2.742467 7.007118 8.933760 37 1 0 -1.027048 6.786690 10.475325 38 1 0 0.628490 5.773567 11.981769 39 1 0 3.192734 4.971364 8.629068 40 1 0 1.513652 5.968898 7.114991 41 1 0 1.952166 8.688744 2.391546 42 1 0 0.426750 10.856157 -0.972141 43 1 0 -1.595486 11.502499 0.395456 44 1 0 -0.928339 11.083147 4.832837 45 1 0 -0.246576 10.104550 6.141773 46 1 0 -0.475963 6.499786 3.616250 47 1 0 -2.249456 6.504243 3.627345 48 1 0 -1.371532 7.421341 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475586 3.882954 5.598870 2.841881 0.000000 6 N 5.959704 5.185607 6.211728 3.088259 1.352301 7 N 7.659715 5.342806 5.654916 4.489510 2.188467 8 N 2.551626 5.245107 7.422207 2.772579 4.368206 9 N 9.343158 12.665877 13.182585 9.019000 10.136169 10 C 7.239509 5.854321 6.192819 4.061812 2.083728 11 C 6.630865 4.036206 5.244402 3.802615 1.344331 12 C 4.115605 2.998296 5.823539 2.421511 1.448061 13 C 4.044329 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875227 2.438096 3.848373 15 C 3.699392 3.806729 5.596524 2.956018 5.055243 16 C 1.735502 4.215465 7.167332 2.941678 4.272215 17 C 1.718857 6.326522 9.535127 4.993428 5.945014 18 C 2.540487 6.335486 8.796186 4.092158 5.346429 19 C 8.188875 11.555014 12.284580 7.989967 9.143592 20 C 3.985441 7.619118 9.500127 4.767169 6.045181 21 C 4.700885 8.698775 10.849466 6.083521 7.030370 22 C 6.073394 9.922639 11.649535 6.968634 7.932989 23 C 6.759392 10.193002 11.238581 6.773078 7.976165 24 C 6.291681 9.294151 9.942400 5.621174 7.122026 25 C 4.977406 7.978146 9.001756 4.486732 6.107232 26 C 5.270904 2.370839 3.620097 2.358620 3.018035 27 C 6.426838 3.619339 2.345802 2.651700 3.659316 28 C 7.588977 4.071502 1.345110 4.034665 4.673415 29 C 7.831943 3.614321 2.348999 4.945557 5.146974 30 C 6.918257 2.344078 3.605030 4.794922 4.710636 31 C 5.604863 1.357647 4.059144 3.681562 3.682022 32 H 8.023374 6.928580 6.845285 4.787923 3.125689 33 H 6.819199 3.438990 5.032902 4.289810 2.133996 34 H 4.132129 4.774889 5.743795 0.976401 3.217450 35 H 2.844802 2.275913 6.218304 3.354302 4.120775 36 H 2.454511 7.238910 10.613586 6.056394 6.873022 37 H 4.424732 8.703117 11.371356 6.582737 7.281348 38 H 6.770798 10.780615 12.695090 7.988256 8.778720 39 H 7.115419 9.737799 9.787243 5.808022 7.447774 40 H 4.918453 7.365595 7.997124 3.640564 5.614248 41 H 6.570812 4.507722 2.585551 2.257605 3.774145 42 H 8.863668 4.503623 2.588884 5.988263 6.114450 43 H 7.352679 2.554187 4.505509 5.761390 5.438092 44 H 4.186796 2.294643 6.134994 3.358376 2.074483 45 H 3.531345 3.821041 6.767486 2.727204 2.041909 46 H 4.197101 4.643891 5.470877 2.616257 5.173626 47 H 3.436931 4.391507 6.571438 3.936282 5.960083 48 H 4.593329 3.476453 4.882477 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430663 6.419187 0.000000 9 N 9.138644 11.216983 7.629186 0.000000 10 C 1.317411 1.358429 5.721535 9.899846 0.000000 11 C 2.201082 1.318472 5.658710 11.301865 2.086848 12 C 2.437044 3.602312 3.365569 10.023489 3.474633 13 C 3.303878 4.414908 2.970346 10.007212 4.296104 14 C 4.611631 5.898665 2.477256 10.047358 5.729752 15 C 5.740776 6.933429 3.180361 10.373129 6.783885 16 C 4.716218 6.434475 1.300156 8.886154 5.985914 17 C 6.047282 8.056262 2.302716 7.749960 7.359849 18 C 5.244095 7.367344 1.381575 6.857869 6.545371 19 C 8.212036 10.349561 6.489083 1.157180 9.059020 20 C 5.617429 7.852243 2.467263 5.384278 6.834004 21 C 6.519628 8.768016 3.729679 4.825833 7.691162 22 C 7.235643 9.480706 4.874558 3.504871 8.297464 23 C 7.158503 9.363056 5.087009 2.591484 8.126849 24 C 6.343787 8.507790 4.253808 3.506637 7.315462 25 C 5.520880 7.713442 2.875411 4.828102 6.628057 26 C 4.036665 4.379926 4.430531 11.347594 4.669425 27 C 4.412783 4.486468 5.193966 11.529009 4.795601 28 C 5.497124 5.065815 6.539952 12.845613 5.645977 29 C 6.187039 5.527434 7.208930 13.926426 6.320164 30 C 5.925690 5.437320 6.684401 13.786364 6.224672 31 C 4.917564 4.882567 5.358350 12.561316 5.447631 32 H 2.097936 2.150607 6.340505 9.595693 1.080922 33 H 3.229944 2.145013 6.156718 12.250632 3.146001 34 H 3.225610 5.004201 1.936111 8.158024 4.360060 35 H 5.091035 6.137954 3.317047 10.938855 6.149105 36 H 6.920443 8.950635 3.344905 7.700853 8.217608 37 H 6.888173 9.090847 4.065636 5.629528 8.084646 38 H 8.062830 10.287454 5.831198 3.485584 9.092074 39 H 6.602423 8.653016 4.894030 3.488954 7.453273 40 H 5.116621 7.203880 2.530376 5.641519 6.201814 41 H 4.204328 4.547531 4.946229 10.732398 4.596321 42 H 7.133422 6.252691 8.281698 14.929376 7.145024 43 H 6.718463 6.108111 7.438956 14.691263 6.991608 44 H 3.263188 3.959254 4.078603 10.953001 4.120610 45 H 2.518830 4.181066 2.755409 9.197166 3.744993 46 H 5.634519 6.954918 3.005713 9.655953 6.660069 47 H 6.637031 7.922927 3.472506 10.548008 7.742512 48 H 6.093260 6.951983 4.187387 11.338396 6.996037 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386052 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894678 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976361 2.526768 1.506824 2.481731 17 C 7.235576 4.807738 4.826258 3.916739 4.666114 18 C 6.679397 4.390981 4.277584 3.673321 4.351211 19 C 10.347836 8.952925 8.929081 8.921612 9.276501 20 C 7.381902 5.363312 5.288546 4.937793 5.488798 21 C 8.360685 6.397252 6.525879 6.143972 6.774991 22 C 9.231972 7.472141 7.590706 7.341198 7.891813 23 C 9.231163 7.661804 7.625736 7.539916 7.941491 24 C 8.353618 6.824207 6.600967 6.600313 6.883948 25 C 7.386270 5.631983 5.349015 5.240462 5.573497 26 C 3.311764 2.515200 1.525466 2.537185 2.999011 27 C 3.726343 3.582284 2.535855 3.621214 3.663817 28 C 4.387823 4.717550 3.805883 4.764232 4.654447 29 C 4.697801 5.074804 4.347838 5.118541 5.095036 30 C 4.370290 4.385464 3.844169 4.417123 4.637815 31 C 3.680527 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222080 6.632727 7.633728 33 H 1.080404 2.863028 3.589606 4.877039 5.918823 34 H 4.372585 2.656771 1.930887 2.491873 3.088192 35 H 4.918782 2.740787 2.164121 1.091901 2.153851 36 H 8.159104 5.768790 5.885694 4.952571 5.662804 37 H 8.603255 6.548594 6.813766 6.306280 7.047979 38 H 10.065372 8.330691 8.550121 8.270620 8.869496 39 H 8.601505 7.280907 6.943126 7.076742 7.226801 40 H 6.842881 5.148999 4.636392 4.618222 4.802238 41 H 4.011825 3.827208 2.732014 3.865217 3.817212 42 H 5.528080 6.121649 5.430623 6.168660 6.058336 43 H 5.016739 5.061875 4.689567 5.088412 5.348848 44 H 2.727290 1.089852 2.184439 2.817569 4.228838 45 H 3.299553 1.089373 2.176968 2.735073 4.180675 46 H 6.067393 4.219745 2.781301 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883343 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771968 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452834 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297672 6.772065 27 C 4.878536 7.245946 6.567120 10.543406 7.385563 28 C 6.128154 8.532915 7.915703 11.880042 8.763035 29 C 6.575905 8.988719 8.556736 12.921615 9.554517 30 C 5.869212 8.216299 7.963635 12.731316 9.095978 31 C 4.530114 6.858606 6.612028 11.486152 7.766587 32 H 6.769383 7.957467 7.055200 8.848918 7.132035 33 H 5.741949 7.651905 7.229653 11.266974 8.081212 34 H 2.453669 4.203958 3.189462 7.101990 3.792252 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859800 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870698 4.631868 2.673202 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901566 7.150109 6.297523 9.789713 6.929749 42 H 7.639267 10.054105 9.632431 13.940121 10.624541 43 H 6.509125 8.770630 8.658553 13.618185 9.865808 44 H 3.392238 5.164232 5.014760 9.866639 6.127711 45 H 2.565416 3.951428 3.545409 8.112966 4.480152 46 H 2.769609 4.794698 4.199915 8.596313 5.102748 47 H 2.685560 4.465651 4.390917 9.442402 5.585115 48 H 3.436812 5.699340 5.407595 10.257405 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076669 9.033579 7.932797 6.724838 27 C 8.709857 9.618332 9.377312 8.163377 7.079403 28 C 10.089992 11.000039 10.736931 9.502258 8.441025 29 C 10.843785 11.852814 11.716161 10.537001 9.395263 30 C 10.318867 11.426590 11.451797 10.367500 9.138379 31 C 8.964738 10.094999 10.179226 9.145873 7.886346 32 H 7.897519 8.335239 8.060455 7.304343 6.809290 33 H 9.087446 10.043640 10.099959 9.205150 8.157523 34 H 5.115455 6.004628 5.847292 4.733872 3.548335 35 H 6.797512 8.066115 8.394967 7.543247 6.170643 36 H 2.929037 4.246052 5.260265 5.270397 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272961 9.067186 8.694528 7.427787 6.444707 42 H 11.920660 12.919039 12.754168 11.554670 10.434261 43 H 11.041196 12.201026 12.310004 11.272547 10.010960 44 H 7.082601 8.235388 8.546635 7.776943 6.547556 45 H 5.411768 6.506782 6.803275 6.090320 4.907064 46 H 6.456047 7.444768 7.324439 6.170486 4.939480 47 H 6.779980 7.937463 8.092190 7.129645 5.816534 48 H 7.837405 8.941970 8.944470 7.836955 6.554082 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640699 5.631307 6.456337 7.219629 7.227919 33 H 3.152480 3.657986 4.063028 4.065631 3.606334 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308860 8.321402 9.603040 10.028557 9.212131 37 H 8.334616 9.148333 10.513962 11.153638 10.504640 38 H 10.052101 10.639375 12.022749 12.845429 12.372758 39 H 8.157785 8.204727 9.491525 10.619055 10.590752 40 H 5.910556 6.148744 7.488545 8.492656 8.328195 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734517 3.980718 4.912094 4.966468 4.032627 45 H 3.460641 4.489145 5.708234 6.127469 5.420820 46 H 3.319627 3.649803 4.730404 5.436792 5.220572 47 H 4.009144 4.725441 5.636448 5.960559 5.409210 48 H 2.672754 3.194923 3.929410 4.240292 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486610 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990295 4.953276 0.000000 35 H 2.825547 7.126418 4.792970 3.492463 0.000000 36 H 7.857269 8.765670 8.580907 5.244054 5.209955 37 H 9.128942 8.357950 9.264576 5.643338 6.806752 38 H 11.025907 9.087033 10.880681 7.026840 8.932867 39 H 9.444520 7.352887 9.477981 5.018028 8.082231 40 H 7.134418 6.451031 7.575003 2.764777 5.631660 41 H 3.363251 5.289481 4.212859 3.180144 4.519883 42 H 3.383837 8.000995 4.830032 6.932881 6.050258 43 H 2.132238 8.015240 4.114583 6.555060 4.560112 44 H 2.794205 5.157315 2.689435 3.641591 2.568131 45 H 4.096455 4.594614 3.789569 2.556018 3.026343 46 H 4.243847 7.403124 6.244634 2.663189 3.059891 47 H 4.431886 8.588537 6.842326 3.894749 2.516295 48 H 3.073290 7.889854 5.746773 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456949 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471199 0.000000 41 H 8.226057 8.822756 10.110527 7.366452 5.468161 42 H 11.089901 12.235954 13.916796 11.595890 9.511485 43 H 9.717337 11.142968 13.115235 11.548816 9.243356 44 H 6.059921 7.092740 9.040055 8.291472 6.109590 45 H 4.859912 5.513348 7.323162 6.660712 4.598823 46 H 5.802615 6.887157 8.469305 6.397169 4.059754 47 H 5.352942 6.961961 8.866390 7.548800 5.158609 48 H 6.692613 8.111358 9.929697 8.104559 5.718488 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471060 5.965364 4.506805 0.000000 45 H 4.571999 7.185127 6.065804 1.770810 0.000000 46 H 3.491024 6.391102 6.054253 4.763605 4.407404 47 H 4.894167 6.874336 5.987934 4.915783 4.826602 48 H 3.557148 5.135886 4.550701 4.420698 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798635086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000021 -0.000006 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3460. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3460. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000245 0.000000122 -0.000000150 2 9 0.000000222 0.000000606 0.000000315 3 9 0.000000183 0.000000687 0.000000172 4 8 0.000000011 0.000000084 0.000000004 5 7 0.000000257 -0.000000146 0.000000556 6 7 0.000000051 -0.000000087 0.000000303 7 7 0.000000610 -0.000000005 0.000000692 8 7 -0.000000182 -0.000000150 -0.000000002 9 7 -0.000000487 -0.000001286 -0.000000610 10 6 0.000000273 -0.000000276 0.000000576 11 6 0.000000100 -0.000000032 0.000000597 12 6 0.000000235 0.000000207 0.000000294 13 6 0.000000106 0.000000246 0.000000125 14 6 -0.000000006 0.000000329 -0.000000155 15 6 -0.000000088 0.000000418 -0.000000278 16 6 0.000000100 0.000000029 -0.000000033 17 6 -0.000000005 -0.000000227 -0.000000232 18 6 -0.000000084 -0.000000214 -0.000000431 19 6 -0.000000281 -0.000001198 -0.000000413 20 6 -0.000000259 -0.000000467 -0.000000379 21 6 -0.000000258 -0.000000664 -0.000000436 22 6 -0.000000444 -0.000000814 -0.000000325 23 6 -0.000000395 -0.000000884 -0.000000483 24 6 -0.000000333 -0.000000703 -0.000000644 25 6 -0.000000345 -0.000000463 -0.000000360 26 6 0.000000156 0.000000430 0.000000151 27 6 0.000000108 0.000000482 0.000000152 28 6 0.000000185 0.000000681 0.000000190 29 6 0.000000263 0.000000829 0.000000325 30 6 0.000000281 0.000000816 0.000000334 31 6 0.000000242 0.000000599 0.000000264 32 1 0.000000249 -0.000000390 0.000000578 33 1 0.000000361 0.000000284 0.000000590 34 1 -0.000000061 -0.000000011 -0.000000086 35 1 0.000000050 0.000000421 0.000000022 36 1 -0.000000219 -0.000000281 -0.000000295 37 1 -0.000000216 -0.000000654 -0.000000278 38 1 -0.000000328 -0.000001016 -0.000000399 39 1 -0.000000337 -0.000000760 -0.000000488 40 1 -0.000000244 -0.000000389 -0.000000322 41 1 0.000000075 0.000000345 0.000000060 42 1 0.000000316 0.000000989 0.000000362 43 1 0.000000334 0.000000941 0.000000426 44 1 0.000000232 0.000000169 0.000000395 45 1 0.000000108 -0.000000066 0.000000196 46 1 -0.000000123 0.000000355 -0.000000321 47 1 -0.000000131 0.000000499 -0.000000358 48 1 -0.000000033 0.000000617 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -2.41D-11 DEPred=-4.00D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.86951338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89947 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20671 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00000 0.00000 1.25202 D6 -0.85721 0.00000 0.00000 0.00000 0.00000 -0.85721 D7 -2.95497 -0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 0.00000 -0.00000 -0.00000 3.11610 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 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0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.442238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927264 6.670277 2 9 0 -1.999797 10.813972 2.821629 3 9 0 2.358001 9.390889 -0.063523 4 8 0 1.085909 8.421974 4.459207 5 7 0 1.126901 11.192016 5.092804 6 7 0 2.131350 10.913723 5.954403 7 7 0 2.718919 12.602279 4.577028 8 7 0 -0.490005 7.382034 6.489529 9 7 0 3.765256 4.253747 11.995075 10 6 0 3.058234 11.782574 5.605754 11 6 0 1.499078 12.197918 4.282328 12 6 0 -0.103114 10.428082 5.111489 13 6 0 -0.055690 9.191858 4.174607 14 6 0 -1.349056 8.335753 4.370745 15 6 0 -1.361808 7.112863 3.442860 16 6 0 -1.474883 7.878243 5.800909 17 6 0 -2.192341 7.232038 8.032920 18 6 0 -0.872887 7.015632 7.765421 19 6 0 2.983660 4.723219 11.282497 20 6 0 0.122267 6.433587 8.683374 21 6 0 -0.113931 6.374985 10.060930 22 6 0 0.817878 5.813104 10.915497 23 6 0 2.013644 5.304230 10.400043 24 6 0 2.264799 5.365269 9.026970 25 6 0 1.323964 5.926322 8.180216 26 6 0 0.064271 9.651576 2.725016 27 6 0 1.173757 9.302395 1.959476 28 6 0 1.274978 9.743799 0.651905 29 6 0 0.308096 10.531841 0.054437 30 6 0 -0.803978 10.887738 0.806864 31 6 0 -0.902313 10.445323 2.112522 32 1 0 4.010717 11.832266 6.114378 33 1 0 0.857191 12.599544 3.511645 34 1 0 0.928652 7.988731 5.319980 35 1 0 -2.207878 8.968103 4.136637 36 1 0 -2.742463 7.007119 8.933760 37 1 0 -1.027020 6.786740 10.475328 38 1 0 0.628519 5.773615 11.981772 39 1 0 3.192713 4.971315 8.629056 40 1 0 1.513630 5.968852 7.114980 41 1 0 1.952169 8.688754 2.391550 42 1 0 0.426753 10.856158 -0.972142 43 1 0 -1.595490 11.502492 0.395450 44 1 0 -0.928346 11.083152 4.832826 45 1 0 -0.246595 10.104556 6.141769 46 1 0 -0.475956 6.499788 3.616248 47 1 0 -2.249449 6.504237 3.627343 48 1 0 -1.371528 7.421339 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475578 3.882962 5.598872 2.841876 0.000000 6 N 5.959685 5.185615 6.211749 3.088263 1.352301 7 N 7.659708 5.342823 5.654909 4.489494 2.188467 8 N 2.551626 5.245108 7.422205 2.772578 4.368202 9 N 9.343158 12.665880 13.182579 9.018998 10.136165 10 C 7.239493 5.854334 6.192833 4.061806 2.083728 11 C 6.630863 4.036220 5.244385 3.802598 1.344331 12 C 4.115601 2.998296 5.823538 2.421511 1.448061 13 C 4.044327 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994127 5.875229 2.438097 3.848372 15 C 3.699396 3.806726 5.596525 2.956019 5.055242 16 C 1.735502 4.215466 7.167333 2.941677 4.272211 17 C 1.718857 6.326522 9.535126 4.993425 5.945004 18 C 2.540487 6.335487 8.796183 4.092155 5.346421 19 C 8.188874 11.555017 12.284574 7.989965 9.143588 20 C 3.985440 7.619120 9.500123 4.767166 6.045174 21 C 4.700885 8.698769 10.849455 6.083508 7.030343 22 C 6.073394 9.922635 11.649523 6.968624 7.932966 23 C 6.759392 10.193004 11.238575 6.773075 7.976160 24 C 6.291679 9.294160 9.942402 5.621181 7.122040 25 C 4.977404 7.978156 9.001760 4.486742 6.107248 26 C 5.270903 2.370839 3.620097 2.358620 3.018039 27 C 6.426838 3.619339 2.345802 2.651701 3.659318 28 C 7.588978 4.071501 1.345110 4.034665 4.673419 29 C 7.831944 3.614321 2.348999 4.945557 5.146981 30 C 6.918258 2.344078 3.605030 4.794922 4.710644 31 C 5.604864 1.357647 4.059144 3.681562 3.682029 32 H 8.023353 6.928593 6.845309 4.787920 3.125689 33 H 6.819205 3.439007 5.032864 4.289788 2.133997 34 H 4.132125 4.774889 5.743795 0.976401 3.217444 35 H 2.844802 2.275913 6.218307 3.354302 4.120776 36 H 2.454512 7.238911 10.613585 6.056391 6.873012 37 H 4.424734 8.703104 11.371339 6.582718 7.281305 38 H 6.770799 10.780606 12.695074 7.988240 8.778686 39 H 7.115417 9.737814 9.787252 5.808038 7.447803 40 H 4.918450 7.365611 7.997137 3.640588 5.614285 41 H 6.570812 4.507722 2.585551 2.257606 3.774144 42 H 8.863670 4.503623 2.588884 5.988263 6.114456 43 H 7.352680 2.554187 4.505509 5.761390 5.438101 44 H 4.186801 2.294642 6.134987 3.358375 2.074483 45 H 3.531334 3.821037 6.767488 2.727208 2.041908 46 H 4.197104 4.643888 5.470877 2.616258 5.173623 47 H 3.436936 4.391505 6.571441 3.936283 5.960082 48 H 4.593332 3.476449 4.882480 3.361009 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430653 6.419176 0.000000 9 N 9.138635 11.216962 7.629186 0.000000 10 C 1.317411 1.358429 5.721522 9.899826 0.000000 11 C 2.201082 1.318472 5.658704 11.301854 2.086848 12 C 2.437044 3.602312 3.365574 10.023496 3.474632 13 C 3.303882 4.414903 2.970347 10.007213 4.296105 14 C 4.611630 5.898662 2.477255 10.047357 5.729749 15 C 5.740778 6.933423 3.180360 10.373125 6.783884 16 C 4.716208 6.434468 1.300156 8.886154 5.985903 17 C 6.047259 8.056250 2.302716 7.749959 7.359827 18 C 5.244077 7.367330 1.381575 6.857868 6.545350 19 C 8.212026 10.349541 6.489083 1.157180 9.059000 20 C 5.617412 7.852225 2.467262 5.384278 6.833982 21 C 6.519585 8.767976 3.729676 4.825833 7.691114 22 C 7.235605 9.480667 4.874556 3.504871 8.297418 23 C 7.158491 9.363036 5.087008 2.591484 8.126828 24 C 6.343802 8.507792 4.253809 3.506637 7.315468 25 C 5.520896 7.713448 2.875414 4.828102 6.628065 26 C 4.036678 4.379926 4.430531 11.347593 4.669435 27 C 4.412800 4.486462 5.193965 11.529006 4.795611 28 C 5.497143 5.065813 6.539951 12.845609 5.645992 29 C 6.187058 5.527441 7.208929 13.926423 6.320183 30 C 5.925706 5.437334 6.684401 13.786364 6.224690 31 C 4.917576 4.882578 5.358351 12.561316 5.447646 32 H 2.097936 2.150607 6.340489 9.595666 1.080922 33 H 3.229944 2.145013 6.156715 12.250623 3.146001 34 H 3.225609 5.004185 1.936108 8.158022 4.360050 35 H 5.091033 6.137957 3.317047 10.938855 6.149105 36 H 6.920418 8.950622 3.344905 7.700852 8.217584 37 H 6.888110 9.090793 4.065631 5.629529 8.084579 38 H 8.062778 10.287403 5.831195 3.485585 9.092013 39 H 6.602459 8.653036 4.894033 3.488953 7.453301 40 H 5.116666 7.203907 2.530381 5.641519 6.201849 41 H 4.204345 4.547516 4.946227 10.732393 4.596326 42 H 7.133441 6.252699 8.281698 14.929372 7.145044 43 H 6.718478 6.108130 7.438956 14.691263 6.991628 44 H 3.263186 3.959258 4.078613 10.953013 4.120610 45 H 2.518826 4.181066 2.755415 9.197180 3.744991 46 H 5.634522 6.954907 3.005711 9.655948 6.660065 47 H 6.637030 7.922922 3.472504 10.548002 7.742509 48 H 6.093267 6.951980 4.187386 11.338392 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386045 1.551852 0.000000 14 C 4.799584 2.545371 1.563388 0.000000 15 C 5.894672 3.919095 2.561956 1.535120 0.000000 16 C 5.459865 2.976362 2.526767 1.506824 2.481731 17 C 7.235571 4.807736 4.826257 3.916739 4.666116 18 C 6.679390 4.390982 4.277583 3.673321 4.351211 19 C 10.347826 8.952931 8.929081 8.921611 9.276497 20 C 7.381892 5.363315 5.288545 4.937792 5.488796 21 C 8.360657 6.397240 6.525869 6.143969 6.774992 22 C 9.231946 7.472132 7.590698 7.341195 7.891813 23 C 9.231152 7.661810 7.625736 7.539915 7.941488 24 C 8.353625 6.824227 6.600976 6.600315 6.883941 25 C 7.386279 5.632005 5.349026 5.240464 5.573490 26 C 3.311759 2.515200 1.525466 2.537185 2.999010 27 C 3.726329 3.582283 2.535855 3.621215 3.663818 28 C 4.387812 4.717549 3.805883 4.764233 4.654448 29 C 4.697798 5.074803 4.347838 5.118542 5.095036 30 C 4.370296 4.385463 3.844169 4.417124 4.637815 31 C 3.680533 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461068 5.222081 6.632724 7.633727 33 H 1.080404 2.863029 3.589595 4.877037 5.918813 34 H 4.372570 2.656773 1.930887 2.491872 3.088192 35 H 4.918786 2.740786 2.164121 1.091901 2.153851 36 H 8.159099 5.768788 5.885693 4.952571 5.662807 37 H 8.603214 6.548569 6.813749 6.306274 7.047982 38 H 10.065336 8.330674 8.550108 8.270615 8.869498 39 H 8.601526 7.280938 6.943142 7.076745 7.226792 40 H 6.842909 5.149036 4.636414 4.618227 4.802226 41 H 4.011804 3.827207 2.732015 3.865218 3.817214 42 H 5.528078 6.121647 5.430623 6.168661 6.058337 43 H 5.016750 5.061874 4.689567 5.088412 5.348846 44 H 2.727295 1.089852 2.184439 2.817573 4.228840 45 H 3.299555 1.089373 2.176968 2.735070 4.180674 46 H 6.067381 4.219745 2.781300 2.168487 1.091173 47 H 6.848245 4.712324 3.512176 2.172051 1.091955 48 H 5.883338 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718024 3.027731 2.501160 3.716938 1.398887 22 C 5.973321 4.402731 3.771967 2.452172 2.418935 23 C 6.320395 5.197117 4.266402 1.434305 2.792796 24 C 5.541455 4.933463 3.763014 2.452834 2.418637 25 C 4.159884 3.753797 2.486926 3.718360 1.398057 26 C 3.869732 6.254623 5.764734 10.297671 6.772064 27 C 4.878536 7.245945 6.567118 10.543403 7.385560 28 C 6.128155 8.532914 7.915702 11.880039 8.763032 29 C 6.575906 8.988719 8.556736 12.921613 9.554516 30 C 5.869213 8.216300 7.963634 12.731316 9.095977 31 C 4.530114 6.858606 6.612028 11.486153 7.766587 32 H 6.769370 7.957439 7.055175 8.848890 7.132007 33 H 5.741949 7.651908 7.229651 11.266966 8.081208 34 H 2.453667 4.203954 3.189459 7.101989 3.792248 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742558 2.723921 4.582051 2.157934 38 H 6.859797 5.067314 4.644829 2.671892 3.401659 39 H 6.183453 5.870694 4.631868 2.673202 3.401298 40 H 3.782032 4.021502 2.685942 4.591382 2.147494 41 H 4.901565 7.150108 6.297521 9.789708 6.929745 42 H 7.639268 10.054105 9.632430 13.940118 10.624539 43 H 6.509126 8.770631 8.658553 13.618185 9.865808 44 H 3.392246 5.164239 5.014769 9.866651 6.127721 45 H 2.565413 3.951422 3.545411 8.112979 4.480159 46 H 2.769609 4.794701 4.199915 8.596308 5.102746 47 H 2.685560 4.465654 4.390916 9.442396 5.585112 48 H 3.436812 5.699341 5.407594 10.257401 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036382 9.076661 9.033577 7.932804 6.724846 27 C 8.709846 9.618322 9.377308 8.163382 7.079409 28 C 10.089981 11.000028 10.736927 9.502262 8.441030 29 C 10.843775 11.852805 11.716159 10.537006 9.395269 30 C 10.318859 11.426583 11.451797 10.367507 9.138386 31 C 8.964730 10.094992 10.179226 9.145880 7.886354 32 H 7.897462 8.335183 8.060427 7.304346 6.809296 33 H 9.087427 10.043622 10.099952 9.205156 8.157532 34 H 5.115443 6.004618 5.847290 4.733880 3.548345 35 H 6.797509 8.066112 8.394967 7.543249 6.170646 36 H 2.929041 4.246054 5.260263 5.270392 4.274550 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272949 9.067174 8.694524 7.427791 6.444713 42 H 11.920651 12.919030 12.754165 11.554675 10.434267 43 H 11.041189 12.201019 12.310004 11.272554 10.010967 44 H 7.082597 8.235386 8.546646 7.776966 6.547581 45 H 5.411757 6.506777 6.803287 6.090347 4.907093 46 H 6.456048 7.444768 7.324434 6.170476 4.939471 47 H 6.779985 7.937465 8.092184 7.129632 5.816521 48 H 7.837405 8.941969 8.944467 7.836949 6.554076 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640711 5.631323 6.456360 7.219653 7.227942 33 H 3.152463 3.657955 4.062997 4.065611 3.606329 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987519 5.043784 4.091860 36 H 7.308859 8.321401 9.603040 10.028557 9.212132 37 H 8.334600 9.148316 10.513945 11.153622 10.504625 38 H 10.052089 10.639360 12.022735 12.845415 12.372747 39 H 8.157799 8.204739 9.491536 10.619066 10.590764 40 H 5.910574 6.148760 7.488559 8.492671 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980713 4.912088 4.966461 4.032621 45 H 3.460641 4.489147 5.708234 6.127468 5.420818 46 H 3.319625 3.649802 4.730403 5.436791 5.220569 47 H 4.009144 4.725442 5.636450 5.960560 5.409211 48 H 2.672754 3.194926 3.929412 4.240293 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486627 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990286 4.953260 0.000000 35 H 2.825547 7.126417 4.792977 3.492462 0.000000 36 H 7.857270 8.765638 8.580913 5.244049 5.209955 37 H 9.128927 8.357872 9.264547 5.643319 6.806745 38 H 11.025896 9.086959 10.880654 7.026826 8.932863 39 H 9.444533 7.352916 9.477997 5.018043 8.082235 40 H 7.134435 6.451067 7.575026 2.764803 5.631666 41 H 3.363251 5.289493 4.212823 3.180145 4.519884 42 H 3.383837 8.001022 4.830012 6.932881 6.050260 43 H 2.132238 8.015264 4.114589 6.555060 4.560113 44 H 2.794201 5.157315 2.689443 3.641594 2.568135 45 H 4.096452 4.594610 3.789573 2.556025 3.026336 46 H 4.243845 7.403122 6.244618 2.663189 3.059891 47 H 4.431885 8.588534 6.842321 3.894748 2.516295 48 H 3.073288 7.889860 5.746762 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316839 0.000000 38 H 4.709078 2.456949 0.000000 39 H 6.282010 4.950821 4.296450 0.000000 40 H 4.743447 4.291362 4.950475 2.471199 0.000000 41 H 8.226055 8.822737 10.110511 7.366463 5.468178 42 H 11.089902 12.235939 13.916782 11.595901 9.511498 43 H 9.717339 11.142954 13.115224 11.548828 9.243370 44 H 6.059928 7.092724 9.040046 8.291504 6.109627 45 H 4.859906 5.513321 7.323148 6.660751 4.598868 46 H 5.802617 6.887161 8.469308 6.397156 4.059738 47 H 5.352945 6.961972 8.866397 7.548782 5.158587 48 H 6.692615 8.111360 9.929697 8.104551 5.718479 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471056 5.965356 4.506799 0.000000 45 H 4.572002 7.185126 6.065800 1.770809 0.000000 46 H 3.491024 6.391101 6.054251 4.763607 4.407405 47 H 4.894169 6.874338 5.987933 4.915787 4.826599 48 H 3.557151 5.135887 4.550699 4.420698 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724360 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801306744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3152 1674. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000021 0.000000068 -0.000000128 2 9 0.000000239 0.000000607 0.000000314 3 9 0.000000130 0.000000690 0.000000207 4 8 0.000000030 0.000000142 -0.000000019 5 7 0.000000260 0.000000288 0.000000269 6 7 0.000000416 -0.000000553 0.000000553 7 7 -0.000000147 -0.000000121 0.000000689 8 7 -0.000000072 -0.000000064 -0.000000361 9 7 -0.000000423 -0.000001325 -0.000000534 10 6 0.000000312 -0.000000163 0.000000489 11 6 0.000000593 0.000000315 0.000000430 12 6 0.000000036 0.000000074 0.000000287 13 6 0.000000062 0.000000014 0.000000123 14 6 -0.000000041 0.000000340 -0.000000059 15 6 -0.000000080 0.000000435 -0.000000252 16 6 -0.000000133 0.000000169 -0.000000244 17 6 -0.000000256 -0.000000151 -0.000000217 18 6 -0.000000246 -0.000000293 -0.000000129 19 6 -0.000000650 -0.000000978 -0.000000759 20 6 -0.000000243 -0.000000476 -0.000000283 21 6 -0.000000277 -0.000000725 -0.000000226 22 6 -0.000000268 -0.000000948 -0.000000466 23 6 -0.000000247 -0.000000958 -0.000000433 24 6 -0.000000271 -0.000000718 -0.000000246 25 6 -0.000000160 -0.000000490 -0.000000396 26 6 0.000000138 0.000000479 0.000000171 27 6 0.000000164 0.000000456 0.000000118 28 6 0.000000266 0.000000662 0.000000122 29 6 0.000000231 0.000000826 0.000000356 30 6 0.000000280 0.000000817 0.000000362 31 6 0.000000170 0.000000685 0.000000188 32 1 0.000000278 -0.000000443 0.000000597 33 1 0.000000424 0.000000203 0.000000800 34 1 -0.000000031 -0.000000040 -0.000000062 35 1 0.000000083 0.000000387 0.000000042 36 1 -0.000000187 -0.000000279 -0.000000313 37 1 -0.000000242 -0.000000713 -0.000000307 38 1 -0.000000381 -0.000001065 -0.000000441 39 1 -0.000000358 -0.000000669 -0.000000501 40 1 -0.000000216 -0.000000315 -0.000000413 41 1 0.000000078 0.000000320 0.000000073 42 1 0.000000322 0.000000982 0.000000361 43 1 0.000000361 0.000000935 0.000000438 44 1 0.000000196 0.000000205 0.000000387 45 1 0.000000109 -0.000000086 0.000000304 46 1 -0.000000120 0.000000344 -0.000000326 47 1 -0.000000114 0.000000514 -0.000000363 48 1 -0.000000033 0.000000618 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001325 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000085 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= -2.50D-11 DEPred=-9.44D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.49211426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.117336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976137 7.927268 6.670278 2 9 0 -1.999777 10.813992 2.821650 3 9 0 2.357984 9.390865 -0.063536 4 8 0 1.085914 8.421954 4.459200 5 7 0 1.126921 11.192016 5.092782 6 7 0 2.131413 10.913707 5.954327 7 7 0 2.718895 12.602321 4.576986 8 7 0 -0.490006 7.382036 6.489537 9 7 0 3.765238 4.253745 11.995098 10 6 0 3.058269 11.782584 5.605668 11 6 0 1.499047 12.197953 4.282325 12 6 0 -0.103086 10.428070 5.111498 13 6 0 -0.055679 9.191850 4.174609 14 6 0 -1.349052 8.335756 4.370750 15 6 0 -1.361815 7.112866 3.442866 16 6 0 -1.474881 7.878247 5.800915 17 6 0 -2.192347 7.232038 8.032922 18 6 0 -0.872892 7.015630 7.765427 19 6 0 2.983644 4.723216 11.282517 20 6 0 0.122259 6.433584 8.683383 21 6 0 -0.113974 6.374916 10.060931 22 6 0 0.817832 5.813035 10.915500 23 6 0 2.013631 5.304227 10.400059 24 6 0 2.264822 5.365331 9.026995 25 6 0 1.323989 5.926383 8.180238 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173754 9.302381 1.959471 28 6 0 1.274970 9.743786 0.651900 29 6 0 0.308092 10.531840 0.054441 30 6 0 -0.803972 10.887748 0.806876 31 6 0 -0.902302 10.445331 2.112535 32 1 0 4.010774 11.832271 6.114250 33 1 0 0.857120 12.599597 3.511687 34 1 0 0.928659 7.988714 5.319974 35 1 0 -2.207869 8.968112 4.136644 36 1 0 -2.742473 7.007120 8.933760 37 1 0 -1.027091 6.786616 10.475322 38 1 0 0.628443 5.773494 11.981768 39 1 0 3.192762 4.971430 8.629091 40 1 0 1.513684 5.968962 7.115009 41 1 0 1.952162 8.688730 2.391538 42 1 0 0.426746 10.856157 -0.972138 43 1 0 -1.595480 11.502512 0.395469 44 1 0 -0.928330 11.083136 4.832860 45 1 0 -0.246539 10.104537 6.141780 46 1 0 -0.475969 6.499782 3.616254 47 1 0 -2.249462 6.504249 3.627348 48 1 0 -1.371532 7.421342 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651219 4.233782 4.797092 0.000000 5 N 5.475597 3.882935 5.598864 2.841893 0.000000 6 N 5.959738 5.185590 6.211687 3.088253 1.352301 7 N 7.659725 5.342770 5.654923 4.489541 2.188467 8 N 2.551626 5.245105 7.422211 2.772584 4.368218 9 N 9.343159 12.665875 13.182603 9.019008 10.136187 10 C 7.239538 5.854293 6.192785 4.061823 2.083728 11 C 6.630863 4.036173 5.244428 3.802648 1.344332 12 C 4.115608 2.998295 5.823541 2.421511 1.448062 13 C 4.044330 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875225 2.438096 3.848375 15 C 3.699389 3.806736 5.596520 2.956015 5.055244 16 C 1.735502 4.215464 7.167332 2.941681 4.272223 17 C 1.718857 6.326518 9.535129 4.993434 5.945030 18 C 2.540488 6.335484 8.796190 4.092164 5.346446 19 C 8.188875 11.555012 12.284597 7.989974 9.143610 20 C 3.985441 7.619116 9.500136 4.767176 6.045200 21 C 4.700883 8.698784 10.849486 6.083542 7.030417 22 C 6.073392 9.922646 11.649557 6.968654 7.933033 23 C 6.759394 10.193000 11.238595 6.773086 7.976183 24 C 6.291684 9.294139 9.942402 5.621167 7.122015 25 C 4.977409 7.978133 9.001755 4.486722 6.107218 26 C 5.270903 2.370839 3.620097 2.358620 3.018026 27 C 6.426837 3.619339 2.345802 2.651700 3.659310 28 C 7.588974 4.071502 1.345110 4.034664 4.673406 29 C 7.831939 3.614321 2.348999 4.945557 5.146960 30 C 6.918253 2.344078 3.605030 4.794922 4.710618 31 C 5.604861 1.357647 4.059144 3.681562 3.682005 32 H 8.023412 6.928552 6.845234 4.787929 3.125689 33 H 6.819180 3.438952 5.032969 4.289852 2.133996 34 H 4.132134 4.774889 5.743795 0.976401 3.217463 35 H 2.844802 2.275914 6.218299 3.354302 4.120774 36 H 2.454510 7.238906 10.613587 6.056400 6.873039 37 H 4.424729 8.703136 11.371384 6.582768 7.281418 38 H 6.770795 10.780627 12.695118 7.988282 8.778780 39 H 7.115423 9.737780 9.787238 5.808004 7.447742 40 H 4.918459 7.365572 7.997111 3.640532 5.614203 41 H 6.570812 4.507722 2.585552 2.257605 3.774147 42 H 8.863664 4.503623 2.588884 5.988262 6.114435 43 H 7.352674 2.554187 4.505509 5.761390 5.438072 44 H 4.186779 2.294647 6.135009 3.358376 2.074482 45 H 3.531362 3.821052 6.767483 2.727195 2.041911 46 H 4.197097 4.643899 5.470878 2.616253 5.173630 47 H 3.436927 4.391512 6.571433 3.936280 5.960085 48 H 4.593327 3.476463 4.882469 3.361001 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430687 6.419212 0.000000 9 N 9.138676 11.217038 7.629188 0.000000 10 C 1.317411 1.358429 5.721565 9.899902 0.000000 11 C 2.201082 1.318472 5.658725 11.301899 2.086848 12 C 2.437046 3.602312 3.365564 10.023481 3.474633 13 C 3.303870 4.414916 2.970347 10.007214 4.296103 14 C 4.611635 5.898670 2.477256 10.047360 5.729757 15 C 5.740772 6.933437 3.180363 10.373135 6.783887 16 C 4.716239 6.434488 1.300156 8.886156 5.985935 17 C 6.047325 8.056285 2.302716 7.749960 7.359891 18 C 5.244133 7.367375 1.381575 6.857869 6.545413 19 C 8.212069 10.349615 6.489084 1.157180 9.059076 20 C 5.617468 7.852283 2.467263 5.384278 6.834054 21 C 6.519707 8.768088 3.729684 4.825832 7.691253 22 C 7.235716 9.480782 4.874562 3.504871 8.297554 23 C 7.158539 9.363107 5.087010 2.591484 8.126905 24 C 6.343781 8.507808 4.253806 3.506637 7.315475 25 C 5.520871 7.713452 2.875408 4.828102 6.628064 26 C 4.036640 4.379919 4.430533 11.347599 4.669403 27 C 4.412749 4.486474 5.193970 11.529021 4.795576 28 C 5.497085 5.065811 6.539955 12.845627 5.645942 29 C 6.187001 5.527412 7.208931 13.926436 6.320122 30 C 5.925657 5.437287 6.684402 13.786369 6.224631 31 C 4.917537 4.882540 5.358350 12.561319 5.447600 32 H 2.097935 2.150607 6.340540 9.595766 1.080922 33 H 3.229944 2.145012 6.156727 12.250660 3.146001 34 H 3.225617 5.004233 1.936116 8.158030 4.360081 35 H 5.091039 6.137947 3.317047 10.938856 6.149105 36 H 6.920491 8.950659 3.344906 7.700855 8.217655 37 H 6.888281 9.090941 4.065644 5.629527 8.084763 38 H 8.062924 10.287549 5.831203 3.485584 9.092188 39 H 6.602384 8.653012 4.894026 3.488954 7.453255 40 H 5.116568 7.203856 2.530368 5.641519 6.201778 41 H 4.204297 4.547555 4.946234 10.732413 4.596307 42 H 7.133381 6.252665 8.281700 14.929387 7.144978 43 H 6.718431 6.108068 7.438956 14.691266 6.991565 44 H 3.263192 3.959249 4.078584 10.952982 4.120610 45 H 2.518839 4.181065 2.755399 9.197143 3.744998 46 H 5.634515 6.954937 3.005715 9.655959 6.660075 47 H 6.637033 7.922933 3.472509 10.548015 7.742517 48 H 6.093247 6.951983 4.187388 11.338401 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976359 2.526768 1.506824 2.481731 17 C 7.235584 4.807738 4.826260 3.916738 4.666112 18 C 6.679413 4.390978 4.277586 3.673322 4.351211 19 C 10.347869 8.952917 8.929083 8.921615 9.276506 20 C 7.381924 5.363307 5.288548 4.937794 5.488800 21 C 8.360734 6.397270 6.525894 6.143978 6.774988 22 C 9.232023 7.472154 7.590720 7.341203 7.891812 23 C 9.231193 7.661797 7.625739 7.539918 7.941496 24 C 8.353623 6.824180 6.600956 6.600312 6.883958 25 C 7.386268 5.631953 5.349002 5.240460 5.573507 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726366 3.582285 2.535855 3.621212 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654446 29 C 4.697799 5.074807 4.347837 5.118539 5.095036 30 C 4.370273 4.385466 3.844169 4.417123 4.637818 31 C 3.680510 3.103679 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222075 6.632732 7.633727 33 H 1.080404 2.863027 3.589625 4.877040 5.918836 34 H 4.372614 2.656768 1.930886 2.491873 3.088190 35 H 4.918773 2.740790 2.164122 1.091901 2.153851 36 H 8.159110 5.768790 5.885696 4.952570 5.662801 37 H 8.603322 6.548632 6.813793 6.306289 7.047973 38 H 10.065438 8.330715 8.550141 8.270626 8.869492 39 H 8.601493 7.280865 6.943106 7.076738 7.226815 40 H 6.842853 5.148945 4.636363 4.618216 4.802254 41 H 4.011862 3.827209 2.732014 3.865215 3.817208 42 H 5.528077 6.121651 5.430623 6.168658 6.058336 43 H 5.016711 5.061876 4.689567 5.088411 5.348852 44 H 2.727282 1.089852 2.184439 2.817560 4.228833 45 H 3.299551 1.089373 2.176967 2.735081 4.180679 46 H 6.067412 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869732 6.254625 5.764737 10.297677 6.772069 27 C 4.878536 7.245948 6.567124 10.543417 7.385569 28 C 6.128154 8.532916 7.915707 11.880055 8.763042 29 C 6.575904 8.988718 8.556738 12.921624 9.554522 30 C 5.869211 8.216297 7.963635 12.731321 9.095979 31 C 4.530112 6.858605 6.612028 11.486155 7.766588 32 H 6.769409 7.957522 7.055254 8.848990 7.132098 33 H 5.741946 7.651895 7.229657 11.266999 8.081224 34 H 2.453673 4.203965 3.189470 7.101996 3.792259 35 H 2.120112 4.265580 4.331561 9.799717 5.703172 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870704 4.631869 2.673202 3.401299 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789727 6.929758 42 H 7.639266 10.054103 9.632433 13.940131 10.624545 43 H 6.509123 8.770626 8.658552 13.618187 9.865808 44 H 3.392220 5.164212 5.014741 9.866620 6.127691 45 H 2.565420 3.951435 3.545404 8.112944 4.480140 46 H 2.769608 4.794695 4.199915 8.596318 5.102750 47 H 2.685561 4.465648 4.390917 9.442408 5.585117 48 H 3.436812 5.699338 5.407595 10.257410 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036408 9.076684 9.033584 7.932790 6.724829 27 C 8.709876 9.618351 9.377322 8.163375 7.079398 28 C 10.090010 11.000058 10.736942 9.502257 8.441021 29 C 10.843800 11.852830 11.716169 10.536998 9.395257 30 C 10.318879 11.426602 11.451801 10.367494 9.138371 31 C 8.964750 10.095011 10.179228 9.145865 7.886336 32 H 7.897630 8.335352 8.060527 7.304364 6.809305 33 H 9.087479 10.043676 10.099981 9.205154 8.157519 34 H 5.115476 6.004646 5.847298 4.733864 3.548324 35 H 6.797517 8.066119 8.394968 7.543244 6.170639 36 H 2.929028 4.246046 5.260267 5.270405 4.274564 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067207 8.694541 7.427787 6.444704 42 H 11.920676 12.919055 12.754176 11.554669 10.434257 43 H 11.041207 12.201036 12.310006 11.272540 10.010951 44 H 7.082600 8.235384 8.546615 7.776906 6.547517 45 H 5.411782 6.506787 6.803255 6.090276 4.907019 46 H 6.456043 7.444766 7.324444 6.170497 4.939492 47 H 6.779972 7.937457 8.092195 7.129662 5.816552 48 H 7.837403 8.941969 8.944474 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640671 5.631272 6.456289 7.219575 7.227872 33 H 3.152506 3.658041 4.063082 4.065661 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043777 4.091855 36 H 7.308860 8.321403 9.603041 10.028554 9.212127 37 H 8.334641 9.148361 10.513988 11.153662 10.504661 38 H 10.052123 10.639400 12.022775 12.845451 12.372777 39 H 8.157770 8.204716 9.491516 10.619044 10.590739 40 H 5.910534 6.148724 7.488529 8.492640 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734527 3.980730 4.912110 4.966484 4.032641 45 H 3.460641 4.489142 5.708233 6.127472 5.420826 46 H 3.319631 3.649805 4.730406 5.436797 5.220578 47 H 4.009144 4.725438 5.636445 5.960557 5.409211 48 H 2.672754 3.194918 3.929406 4.240291 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486575 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990314 4.953309 0.000000 35 H 2.825544 7.126420 4.792954 3.492464 0.000000 36 H 7.857266 8.765732 8.580894 5.244062 5.209953 37 H 9.128964 8.358089 9.264621 5.643368 6.806761 38 H 11.025925 9.087172 10.880728 7.026864 8.932873 39 H 9.444504 7.352871 9.477974 5.018009 8.082225 40 H 7.134397 6.450997 7.574980 2.764742 5.631653 41 H 3.363251 5.289453 4.212925 3.180144 4.519879 42 H 3.383837 8.000935 4.830062 6.932880 6.050253 43 H 2.132238 8.015191 4.114566 6.555060 4.560109 44 H 2.794216 5.157317 2.689421 3.641584 2.568124 45 H 4.096461 4.594620 3.789562 2.556005 3.026359 46 H 4.243853 7.403127 6.244662 2.663186 3.059891 47 H 4.431888 8.588542 6.842331 3.894749 2.516294 48 H 3.073295 7.889840 5.746788 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743468 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822785 10.110555 7.366442 5.468142 42 H 11.089898 12.235978 13.916818 11.595881 9.511470 43 H 9.717332 11.142987 13.115251 11.548802 9.243338 44 H 6.059900 7.092757 9.040062 8.291424 6.109534 45 H 4.859920 5.513387 7.323181 6.660653 4.598754 46 H 5.802611 6.887149 8.469300 6.397186 4.059776 47 H 5.352938 6.961944 8.866378 7.548825 5.158641 48 H 6.692610 8.111355 9.929695 8.104570 5.718500 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965380 4.506818 0.000000 45 H 4.571992 7.185130 6.065811 1.770810 0.000000 46 H 3.491023 6.391106 6.054260 4.763600 4.407400 47 H 4.894162 6.874334 5.987935 4.915776 4.826608 48 H 3.557139 5.135885 4.550708 4.420699 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792556444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000041 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 848. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 720. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000075 0.000000068 -0.000000159 2 9 0.000000265 0.000000580 0.000000322 3 9 0.000000209 0.000000688 0.000000145 4 8 0.000000066 -0.000000001 0.000000006 5 7 -0.000000010 -0.000000230 0.000000412 6 7 0.000000235 -0.000000050 0.000000496 7 7 0.000000638 -0.000000198 0.000000690 8 7 -0.000000106 -0.000000075 -0.000000160 9 7 -0.000000519 -0.000001264 -0.000000648 10 6 0.000000212 -0.000000152 0.000000447 11 6 0.000000350 0.000000160 0.000000808 12 6 0.000000131 -0.000000096 0.000000230 13 6 0.000000043 0.000000445 0.000000088 14 6 0.000000070 0.000000266 -0.000000008 15 6 -0.000000083 0.000000484 -0.000000231 16 6 -0.000000037 0.000000022 -0.000000070 17 6 -0.000000148 -0.000000221 -0.000000304 18 6 -0.000000165 -0.000000234 -0.000000267 19 6 -0.000000287 -0.000001195 -0.000000413 20 6 -0.000000208 -0.000000491 -0.000000339 21 6 -0.000000254 -0.000000659 -0.000000384 22 6 -0.000000308 -0.000000878 -0.000000417 23 6 -0.000000451 -0.000000852 -0.000000491 24 6 -0.000000367 -0.000000692 -0.000000527 25 6 -0.000000285 -0.000000523 -0.000000375 26 6 0.000000122 0.000000429 0.000000201 27 6 0.000000172 0.000000457 0.000000107 28 6 0.000000088 0.000000685 0.000000271 29 6 0.000000304 0.000000855 0.000000281 30 6 0.000000324 0.000000791 0.000000312 31 6 0.000000188 0.000000612 0.000000331 32 1 0.000000210 -0.000000389 0.000000560 33 1 0.000000290 0.000000304 0.000000533 34 1 -0.000000059 0.000000001 -0.000000058 35 1 0.000000053 0.000000462 -0.000000001 36 1 -0.000000180 -0.000000292 -0.000000275 37 1 -0.000000248 -0.000000635 -0.000000287 38 1 -0.000000336 -0.000001019 -0.000000416 39 1 -0.000000349 -0.000000745 -0.000000497 40 1 -0.000000250 -0.000000362 -0.000000369 41 1 0.000000062 0.000000363 0.000000046 42 1 0.000000298 0.000000991 0.000000376 43 1 0.000000325 0.000000946 0.000000415 44 1 0.000000249 0.000000248 0.000000329 45 1 0.000000143 -0.000000046 0.000000200 46 1 -0.000000144 0.000000361 -0.000000336 47 1 -0.000000147 0.000000475 -0.000000359 48 1 -0.000000030 0.000000609 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 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 0.000000182 RMS 0.000000042 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.87D-11 DEPred=-6.12D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.08208403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Quartic linear search produced a step of -0.76296. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.86568 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3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00394 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.036139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927251 6.670271 2 9 0 -1.999794 10.813981 2.821636 3 9 0 2.357987 9.390882 -0.063534 4 8 0 1.085911 8.421971 4.459202 5 7 0 1.126910 11.192012 5.092803 6 7 0 2.131366 10.913712 5.954392 7 7 0 2.718925 12.602278 4.577025 8 7 0 -0.490003 7.382038 6.489531 9 7 0 3.765251 4.253757 11.995089 10 6 0 3.058247 11.782565 5.605743 11 6 0 1.499082 12.197920 4.282331 12 6 0 -0.103106 10.428079 5.111490 13 6 0 -0.055688 9.191858 4.174605 14 6 0 -1.349055 8.335755 4.370745 15 6 0 -1.361811 7.112867 3.442858 16 6 0 -1.474881 7.878242 5.800909 17 6 0 -2.192344 7.232025 8.032914 18 6 0 -0.872887 7.015629 7.765420 19 6 0 2.983656 4.723227 11.282508 20 6 0 0.122266 6.433588 8.683376 21 6 0 -0.113942 6.374970 10.060930 22 6 0 0.817865 5.813091 10.915499 23 6 0 2.013641 5.304236 10.400051 24 6 0 2.264808 5.365291 9.026981 25 6 0 1.323974 5.926341 8.180224 26 6 0 0.064270 9.651578 2.725014 27 6 0 1.173751 9.302393 1.959470 28 6 0 1.274969 9.743796 0.651899 29 6 0 0.308087 10.531843 0.054435 30 6 0 -0.803982 10.887743 0.806866 31 6 0 -0.902314 10.445328 2.112525 32 1 0 4.010735 11.832251 6.114360 33 1 0 0.857189 12.599552 3.511657 34 1 0 0.928657 7.988730 5.319975 35 1 0 -2.207876 8.968107 4.136640 36 1 0 -2.742468 7.007100 8.933752 37 1 0 -1.027040 6.786709 10.475324 38 1 0 0.628496 5.773589 11.981772 39 1 0 3.192731 4.971353 8.629071 40 1 0 1.513650 5.968883 7.114990 41 1 0 1.952163 8.688747 2.391541 42 1 0 0.426742 10.856159 -0.972144 43 1 0 -1.595493 11.502501 0.395456 44 1 0 -0.928338 11.083152 4.832834 45 1 0 -0.246585 10.104550 6.141770 46 1 0 -0.475959 6.499791 3.616242 47 1 0 -2.249451 6.504241 3.627343 48 1 0 -1.371535 7.421344 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651218 4.233782 4.797093 0.000000 5 N 5.475590 3.882960 5.598877 2.841876 0.000000 6 N 5.959701 5.185613 6.211747 3.088259 1.352301 7 N 7.659720 5.342818 5.654920 4.489497 2.188467 8 N 2.551626 5.245107 7.422207 2.772580 4.368198 9 N 9.343157 12.665880 13.182596 9.019006 10.136162 10 C 7.239509 5.854330 6.192835 4.061805 2.083728 11 C 6.630873 4.036216 5.244398 3.802602 1.344331 12 C 4.115612 2.998296 5.823541 2.421510 1.448062 13 C 4.044331 2.870777 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875226 2.438097 3.848373 15 C 3.699389 3.806729 5.596519 2.956019 5.055242 16 C 1.735502 4.215467 7.167332 2.941679 4.272213 17 C 1.718857 6.326524 9.535127 4.993431 5.945015 18 C 2.540487 6.335487 8.796186 4.092160 5.346424 19 C 8.188874 11.555016 12.284589 7.989972 9.143584 20 C 3.985441 7.619119 9.500130 4.767172 6.045174 21 C 4.700884 8.698771 10.849466 6.083520 7.030355 22 C 6.073393 9.922637 11.649538 6.968636 7.932975 23 C 6.759392 10.193004 11.238588 6.773083 7.976157 24 C 6.291681 9.294157 9.942410 5.621183 7.122025 25 C 4.977406 7.978152 9.001764 4.486741 6.107233 26 C 5.270905 2.370839 3.620097 2.358620 3.018040 27 C 6.426838 3.619339 2.345802 2.651701 3.659321 28 C 7.588976 4.071502 1.345110 4.034665 4.673423 29 C 7.831943 3.614321 2.348999 4.945557 5.146984 30 C 6.918258 2.344078 3.605030 4.794923 4.710645 31 C 5.604865 1.357647 4.059144 3.681562 3.682030 32 H 8.023370 6.928590 6.845307 4.787918 3.125689 33 H 6.819212 3.439003 5.032887 4.289795 2.133996 34 H 4.132131 4.774889 5.743795 0.976401 3.217442 35 H 2.844802 2.275914 6.218303 3.354302 4.120776 36 H 2.454511 7.238913 10.613586 6.056397 6.873024 37 H 4.424732 8.703109 11.371352 6.582733 7.281328 38 H 6.770797 10.780610 12.695091 7.988255 8.778703 39 H 7.115419 9.737809 9.787258 5.808035 7.447779 40 H 4.918453 7.365605 7.997136 3.640578 5.614257 41 H 6.570812 4.507722 2.585552 2.257605 3.774148 42 H 8.863668 4.503623 2.588884 5.988263 6.114460 43 H 7.352680 2.554187 4.505509 5.761391 5.438101 44 H 4.186810 2.294643 6.134992 3.358376 2.074483 45 H 3.531347 3.821037 6.767490 2.727207 2.041910 46 H 4.197099 4.643890 5.470869 2.616256 5.173622 47 H 3.436924 4.391509 6.571435 3.936282 5.960083 48 H 4.593325 3.476452 4.882475 3.361010 5.266117 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430650 6.419174 0.000000 9 N 9.138632 11.216964 7.629187 0.000000 10 C 1.317411 1.358429 5.721521 9.899826 0.000000 11 C 2.201082 1.318472 5.658702 11.301853 2.086848 12 C 2.437045 3.602312 3.365568 10.023491 3.474633 13 C 3.303880 4.414904 2.970346 10.007216 4.296104 14 C 4.611629 5.898663 2.477256 10.047360 5.729749 15 C 5.740776 6.933424 3.180365 10.373135 6.783883 16 C 4.716211 6.434471 1.300156 8.886155 5.985907 17 C 6.047275 8.056261 2.302716 7.749958 7.359843 18 C 5.244083 7.367335 1.381575 6.857868 6.545358 19 C 8.212023 10.349542 6.489084 1.157180 9.059000 20 C 5.617414 7.852228 2.467263 5.384277 6.833986 21 C 6.519604 8.767993 3.729678 4.825832 7.691135 22 C 7.235620 9.480682 4.874558 3.504871 8.297436 23 C 7.158489 9.363038 5.087010 2.591484 8.126829 24 C 6.343782 8.507779 4.253811 3.506637 7.315450 25 C 5.520876 7.713434 2.875415 4.828102 6.628048 26 C 4.036676 4.379928 4.430532 11.347599 4.669433 27 C 4.412797 4.486469 5.193967 11.529017 4.795611 28 C 5.497141 5.065821 6.539952 12.845622 5.645993 29 C 6.187056 5.527446 7.208930 13.926434 6.320182 30 C 5.925704 5.437334 6.684402 13.786370 6.224688 31 C 4.917574 4.882577 5.358351 12.561321 5.447643 32 H 2.097935 2.150607 6.340488 9.595667 1.080922 33 H 3.229944 2.145012 6.156713 12.250622 3.146001 34 H 3.225603 5.004184 1.936112 8.158029 4.360047 35 H 5.091033 6.137956 3.317046 10.938856 6.149105 36 H 6.920437 8.950637 3.344906 7.700850 8.217604 37 H 6.888142 9.090821 4.065633 5.629528 8.084614 38 H 8.062802 10.287427 5.831197 3.485584 9.092042 39 H 6.602426 8.653010 4.894034 3.488954 7.453268 40 H 5.116628 7.203879 2.530381 5.641519 6.201815 41 H 4.204342 4.547525 4.946229 10.732407 4.596327 42 H 7.133440 6.252705 8.281698 14.929384 7.145044 43 H 6.718476 6.108128 7.438956 14.691268 6.991625 44 H 3.263187 3.959256 4.078606 10.953005 4.120610 45 H 2.518830 4.181067 2.755405 9.197171 3.744994 46 H 5.634518 6.954908 3.005719 9.655962 6.660063 47 H 6.637028 7.922923 3.472507 10.548009 7.742508 48 H 6.093265 6.951983 4.187391 11.338404 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386048 1.551852 0.000000 14 C 4.799585 2.545371 1.563388 0.000000 15 C 5.894674 3.919095 2.561955 1.535120 0.000000 16 C 5.459867 2.976362 2.526768 1.506824 2.481731 17 C 7.235580 4.807743 4.826261 3.916739 4.666112 18 C 6.679393 4.390982 4.277586 3.673321 4.351212 19 C 10.347825 8.952927 8.929084 8.921615 9.276507 20 C 7.381893 5.363312 5.288547 4.937794 5.488801 21 C 8.360670 6.397246 6.525876 6.143971 6.774994 22 C 9.231956 7.472136 7.590706 7.341198 7.891817 23 C 9.231151 7.661806 7.625739 7.539918 7.941496 24 C 8.353613 6.824214 6.600974 6.600317 6.883953 25 C 7.386266 5.631991 5.349023 5.240466 5.573501 26 C 3.311764 2.515201 1.525466 2.537184 2.999009 27 C 3.726338 3.582285 2.535855 3.621213 3.663814 28 C 4.387822 4.717552 3.805883 4.764231 4.654444 29 C 4.697806 5.074806 4.347838 5.118540 5.095033 30 C 4.370300 4.385465 3.844169 4.417123 4.637813 31 C 3.680534 3.103679 2.557369 3.122408 3.617488 32 H 3.130247 4.461069 5.222080 6.632723 7.633725 33 H 1.080404 2.863028 3.589600 4.877039 5.918818 34 H 4.372570 2.656770 1.930886 2.491873 3.088195 35 H 4.918785 2.740786 2.164121 1.091901 2.153851 36 H 8.159110 5.768797 5.885697 4.952571 5.662801 37 H 8.603236 6.548583 6.813760 6.306277 7.047981 38 H 10.065353 8.330684 8.550118 8.270619 8.869501 39 H 8.601504 7.280919 6.943137 7.076748 7.226807 40 H 6.842884 5.149013 4.636404 4.618229 4.802242 41 H 4.011815 3.827209 2.732014 3.865215 3.817209 42 H 5.528086 6.121650 5.430623 6.168659 6.058333 43 H 5.016751 5.061875 4.689567 5.088412 5.348846 44 H 2.727293 1.089852 2.184440 2.817573 4.228841 45 H 3.299555 1.089373 2.176967 2.735069 4.180673 46 H 6.067383 4.219744 2.781299 2.168487 1.091173 47 H 6.848247 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245271 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718025 3.027729 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452172 2.418936 23 C 6.320397 5.197117 4.266403 1.434304 2.792796 24 C 5.541457 4.933464 3.763015 2.452833 2.418638 25 C 4.159886 3.753798 2.486927 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297677 6.772067 27 C 4.878535 7.245947 6.567121 10.543413 7.385565 28 C 6.128154 8.532915 7.915704 11.880050 8.763038 29 C 6.575905 8.988720 8.556737 12.921621 9.554519 30 C 5.869213 8.216300 7.963636 12.731321 9.095979 31 C 4.530114 6.858608 6.612029 11.486156 7.766589 32 H 6.769374 7.957457 7.055184 8.848891 7.132012 33 H 5.741950 7.651913 7.229652 11.266964 8.081207 34 H 2.453670 4.203961 3.189465 7.101995 3.792255 35 H 2.120112 4.265581 4.331560 9.799716 5.703171 36 H 3.490039 1.079229 2.204632 6.597062 2.932287 37 H 4.821013 2.742555 2.723921 4.582050 2.157934 38 H 6.859798 5.067312 4.644829 2.671891 3.401659 39 H 6.183455 5.870696 4.631868 2.673201 3.401298 40 H 3.782034 4.021505 2.685944 4.591382 2.147494 41 H 4.901565 7.150110 6.297524 9.789720 6.929751 42 H 7.639267 10.054105 9.632432 13.940128 10.624543 43 H 6.509126 8.770631 8.658554 13.618189 9.865809 44 H 3.392245 5.164243 5.014767 9.866643 6.127715 45 H 2.565413 3.951431 3.545409 8.112970 4.480153 46 H 2.769611 4.794699 4.199920 8.596322 5.102755 47 H 2.685559 4.465646 4.390915 9.442403 5.585115 48 H 3.436812 5.699338 5.407596 10.257412 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406302 1.384537 0.000000 26 C 8.036390 9.076669 9.033583 7.932805 6.724846 27 C 8.709857 9.618334 9.377318 8.163387 7.079411 28 C 10.089991 11.000040 10.736937 9.502267 8.441033 29 C 10.843783 11.852814 11.716166 10.537010 9.395270 30 C 10.318864 11.426589 11.451801 10.367508 9.138386 31 C 8.964735 10.094998 10.179229 9.145880 7.886353 32 H 7.897486 8.335205 8.060429 7.304327 6.809277 33 H 9.087436 10.043629 10.099950 9.205146 8.157521 34 H 5.115455 6.004629 5.847296 4.733880 3.548344 35 H 6.797509 8.066112 8.394968 7.543250 6.170646 36 H 2.929038 4.246052 5.260262 5.270393 4.274552 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272961 9.067188 8.694535 7.427797 6.444715 42 H 11.920659 12.919039 12.754173 11.554679 10.434269 43 H 11.041193 12.201024 12.310007 11.272555 10.010967 44 H 7.082599 8.235387 8.546639 7.776952 6.547567 45 H 5.411762 6.506778 6.803278 6.090329 4.907074 46 H 6.456054 7.444776 7.324447 6.170493 4.939487 47 H 6.779982 7.937465 8.092191 7.129645 5.816533 48 H 7.837408 8.941975 8.944477 7.836963 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640708 5.631321 6.456357 7.219650 7.227938 33 H 3.152472 3.657972 4.063016 4.065626 3.606338 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043782 4.091859 36 H 7.308862 8.321403 9.603041 10.028557 9.212132 37 H 8.334610 9.148329 10.513957 11.153633 10.504633 38 H 10.052099 10.639375 12.022749 12.845427 12.372755 39 H 8.157797 8.204740 9.491539 10.619068 10.590764 40 H 5.910569 6.148756 7.488557 8.492668 8.328207 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980716 4.912092 4.966466 4.032624 45 H 3.460641 4.489148 5.708236 6.127470 5.420819 46 H 3.319623 3.649796 4.730396 5.436786 5.220567 47 H 4.009143 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194923 3.929408 4.240290 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486623 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990282 4.953262 0.000000 35 H 2.825547 7.126417 4.792976 3.492463 0.000000 36 H 7.857271 8.765661 8.580919 5.244057 5.209954 37 H 9.128935 8.357912 9.264563 5.643335 6.806746 38 H 11.025904 9.086994 10.880667 7.026840 8.932863 39 H 9.444531 7.352879 9.477980 5.018039 8.082236 40 H 7.134430 6.451029 7.575006 2.764792 5.631666 41 H 3.363251 5.289491 4.212840 3.180144 4.519882 42 H 3.383837 8.001019 4.830029 6.932881 6.050258 43 H 2.132238 8.015259 4.114593 6.555060 4.560112 44 H 2.794204 5.157315 2.689439 3.641591 2.568135 45 H 4.096453 4.594614 3.789571 2.556019 3.026337 46 H 4.243844 7.403118 6.244623 2.663192 3.059891 47 H 4.431887 8.588532 6.842325 3.894750 2.516296 48 H 3.073288 7.889858 5.746769 3.763169 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.316832 0.000000 38 H 4.709074 2.456949 0.000000 39 H 6.282012 4.950821 4.296450 0.000000 40 H 4.743451 4.291362 4.950475 2.471199 0.000000 41 H 8.226057 8.822752 10.110528 7.366466 5.468174 42 H 11.089902 12.235949 13.916794 11.595903 9.511497 43 H 9.717339 11.142961 13.115231 11.548827 9.243367 44 H 6.059934 7.092734 9.040051 8.291485 6.109606 45 H 4.859917 5.513336 7.323156 6.660726 4.598839 46 H 5.802615 6.887164 8.469314 6.397176 4.059759 47 H 5.352935 6.961963 8.866392 7.548800 5.158606 48 H 6.692609 8.111360 9.929701 8.104568 5.718495 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965361 4.506802 0.000000 45 H 4.572003 7.185128 6.065801 1.770809 0.000000 46 H 3.491017 6.391095 6.054249 4.763607 4.407403 47 H 4.894163 6.874335 5.987934 4.915788 4.826597 48 H 3.557147 5.135883 4.550699 4.420700 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796290538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000005 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000036 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 2804 2685. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000103 0.000000075 -0.000000204 2 9 0.000000270 0.000000602 0.000000295 3 9 0.000000169 0.000000701 0.000000169 4 8 -0.000000082 0.000000063 -0.000000013 5 7 0.000000415 -0.000000060 0.000000286 6 7 0.000000118 -0.000000240 0.000000259 7 7 0.000000353 0.000000001 0.000000513 8 7 -0.000000188 -0.000000178 -0.000000143 9 7 -0.000000480 -0.000001266 -0.000000615 10 6 0.000000172 -0.000000374 0.000000675 11 6 0.000000233 0.000000179 0.000000888 12 6 0.000000159 0.000000029 0.000000322 13 6 0.000000110 0.000000323 0.000000027 14 6 -0.000000026 0.000000272 -0.000000071 15 6 -0.000000025 0.000000475 -0.000000219 16 6 0.000000044 0.000000079 -0.000000058 17 6 -0.000000151 -0.000000123 -0.000000202 18 6 -0.000000046 -0.000000254 -0.000000419 19 6 -0.000000458 -0.000001118 -0.000000547 20 6 -0.000000201 -0.000000500 -0.000000323 21 6 -0.000000308 -0.000000780 -0.000000380 22 6 -0.000000232 -0.000000920 -0.000000477 23 6 -0.000000326 -0.000000907 -0.000000480 24 6 -0.000000355 -0.000000713 -0.000000333 25 6 -0.000000304 -0.000000373 -0.000000361 26 6 0.000000231 0.000000454 0.000000257 27 6 0.000000130 0.000000471 0.000000152 28 6 0.000000185 0.000000632 0.000000267 29 6 0.000000292 0.000000863 0.000000274 30 6 0.000000279 0.000000805 0.000000343 31 6 0.000000200 0.000000609 0.000000360 32 1 0.000000292 -0.000000375 0.000000578 33 1 0.000000353 0.000000249 0.000000625 34 1 -0.000000028 -0.000000059 -0.000000029 35 1 0.000000023 0.000000428 -0.000000023 36 1 -0.000000192 -0.000000283 -0.000000276 37 1 -0.000000273 -0.000000667 -0.000000297 38 1 -0.000000362 -0.000001051 -0.000000426 39 1 -0.000000351 -0.000000687 -0.000000499 40 1 -0.000000243 -0.000000321 -0.000000389 41 1 0.000000068 0.000000349 0.000000036 42 1 0.000000298 0.000000992 0.000000364 43 1 0.000000343 0.000000952 0.000000405 44 1 0.000000148 0.000000165 0.000000312 45 1 0.000000205 0.000000042 0.000000267 46 1 -0.000000161 0.000000355 -0.000000323 47 1 -0.000000166 0.000000465 -0.000000371 48 1 -0.000000029 0.000000617 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 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 0.000000228 RMS 0.000000049 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= 1.82D-11 DEPred=-1.04D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.71033883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.66229. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 0.00000 0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 -0.00000 0.00000 0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 0.00000 -0.00000 0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20671 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 -0.00000 0.00000 -0.00000 0.00000 2.10776 A52 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 -0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A59 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 -0.00000 0.00000 -0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 0.00000 2.08330 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 -0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 -0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 -0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 -0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 -0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 -0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 0.00000 -0.00000 3.11369 D3 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 -0.00000 -0.00000 -0.00000 1.25201 D6 -0.85721 -0.00000 -0.00000 -0.00000 -0.00000 -0.85721 D7 -2.95497 -0.00000 -0.00000 -0.00000 -0.00000 -2.95497 D8 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 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0.00394 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 -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 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.259515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670276 2 9 0 -1.999782 10.813988 2.821646 3 9 0 2.357987 9.390872 -0.063533 4 8 0 1.085912 8.421958 4.459201 5 7 0 1.126917 11.192014 5.092790 6 7 0 2.131397 10.913708 5.954349 7 7 0 2.718906 12.602305 4.576998 8 7 0 -0.490006 7.382036 6.489535 9 7 0 3.765245 4.253753 11.995094 10 6 0 3.058262 11.782576 5.605692 11 6 0 1.499059 12.197941 4.282328 12 6 0 -0.103093 10.428072 5.111496 13 6 0 -0.055682 9.191852 4.174609 14 6 0 -1.349054 8.335756 4.370749 15 6 0 -1.361815 7.112867 3.442862 16 6 0 -1.474882 7.878244 5.800913 17 6 0 -2.192347 7.232032 8.032919 18 6 0 -0.872891 7.015629 7.765425 19 6 0 2.983650 4.723223 11.282513 20 6 0 0.122261 6.433585 8.683380 21 6 0 -0.113963 6.374935 10.060930 22 6 0 0.817844 5.813055 10.915499 23 6 0 2.013636 5.304231 10.400056 24 6 0 2.264817 5.365319 9.026989 25 6 0 1.323983 5.926369 8.180232 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173754 9.302385 1.959472 28 6 0 1.274971 9.743790 0.651901 29 6 0 0.308093 10.531842 0.054440 30 6 0 -0.803974 10.887747 0.806874 31 6 0 -0.902305 10.445330 2.112532 32 1 0 4.010761 11.832262 6.114286 33 1 0 0.857142 12.599582 3.511678 34 1 0 0.928657 7.988718 5.319975 35 1 0 -2.207872 8.968111 4.136643 36 1 0 -2.742472 7.007112 8.933757 37 1 0 -1.027073 6.786648 10.475322 38 1 0 0.628463 5.773528 11.981769 39 1 0 3.192751 4.971405 8.629083 40 1 0 1.513671 5.968936 7.115002 41 1 0 1.952163 8.688735 2.391541 42 1 0 0.426747 10.856159 -0.972139 43 1 0 -1.595482 11.502509 0.395465 44 1 0 -0.928333 11.083140 4.832851 45 1 0 -0.246554 10.104541 6.141778 46 1 0 -0.475969 6.499784 3.616249 47 1 0 -2.249461 6.504247 3.627345 48 1 0 -1.371535 7.421344 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233781 4.797093 0.000000 5 N 5.475595 3.882943 5.598867 2.841888 0.000000 6 N 5.959726 5.185597 6.211705 3.088256 1.352301 7 N 7.659725 5.342785 5.654918 4.489526 2.188467 8 N 2.551626 5.245106 7.422209 2.772582 4.368211 9 N 9.343158 12.665874 13.182596 9.019004 10.136175 10 C 7.239529 5.854305 6.192799 4.061817 2.083728 11 C 6.630867 4.036187 5.244417 3.802634 1.344332 12 C 4.115610 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848374 15 C 3.699388 3.806733 5.596521 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272220 17 C 1.718857 6.326520 9.535128 4.993432 5.945025 18 C 2.540488 6.335485 8.796188 4.092161 5.346438 19 C 8.188875 11.555011 12.284590 7.989970 9.143598 20 C 3.985441 7.619116 9.500132 4.767173 6.045190 21 C 4.700883 8.698778 10.849478 6.083532 7.030395 22 C 6.073393 9.922642 11.649548 6.968645 7.933011 23 C 6.759393 10.192999 11.238590 6.773082 7.976172 24 C 6.291683 9.294143 9.942402 5.621170 7.122016 25 C 4.977408 7.978138 9.001756 4.486726 6.107221 26 C 5.270904 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659313 28 C 7.588975 4.071502 1.345110 4.034665 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918255 2.344078 3.605030 4.794922 4.710626 31 C 5.604863 1.357647 4.059144 3.681562 3.682013 32 H 8.023399 6.928564 6.845254 4.787925 3.125689 33 H 6.819191 3.438969 5.032941 4.289834 2.133996 34 H 4.132132 4.774888 5.743796 0.976401 3.217457 35 H 2.844802 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238909 10.613587 6.056398 6.873034 37 H 4.424730 8.703126 11.371372 6.582755 7.281386 38 H 6.770796 10.780620 12.695106 7.988270 8.778751 39 H 7.115421 9.737788 9.787241 5.808012 7.447752 40 H 4.918457 7.365582 7.997117 3.640546 5.614220 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114442 43 H 7.352677 2.554187 4.505509 5.761390 5.438081 44 H 4.186790 2.294645 6.135003 3.358376 2.074482 45 H 3.531358 3.821047 6.767484 2.727199 2.041910 46 H 4.197097 4.643895 5.470876 2.616255 5.173629 47 H 3.436925 4.391510 6.571435 3.936281 5.960085 48 H 4.593326 3.476458 4.882473 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430675 6.419199 0.000000 9 N 9.138657 11.217009 7.629187 0.000000 10 C 1.317411 1.358429 5.721550 9.899872 0.000000 11 C 2.201082 1.318472 5.658718 11.301880 2.086848 12 C 2.437045 3.602312 3.365565 10.023481 3.474633 13 C 3.303873 4.414912 2.970346 10.007212 4.296103 14 C 4.611633 5.898667 2.477256 10.047360 5.729754 15 C 5.740774 6.933432 3.180364 10.373136 6.783885 16 C 4.716230 6.434483 1.300155 8.886155 5.985926 17 C 6.047309 8.056278 2.302716 7.749960 7.359876 18 C 5.244117 7.367361 1.381575 6.857869 6.545395 19 C 8.212050 10.349587 6.489084 1.157180 9.059047 20 C 5.617450 7.852264 2.467263 5.384278 6.834031 21 C 6.519671 8.768055 3.729682 4.825832 7.691212 22 C 7.235682 9.480746 4.874560 3.504871 8.297512 23 C 7.158519 9.363080 5.087009 2.591484 8.126876 24 C 6.343779 8.507795 4.253807 3.506637 7.315465 25 C 5.520871 7.713444 2.875410 4.828102 6.628057 26 C 4.036651 4.379921 4.430532 11.347596 4.669412 27 C 4.412764 4.486470 5.193968 11.529016 4.795586 28 C 5.497102 5.065811 6.539953 12.845621 5.645956 29 C 6.187018 5.527420 7.208930 13.926432 6.320140 30 C 5.925671 5.437300 6.684401 13.786367 6.224648 31 C 4.917549 4.882551 5.358350 12.561317 5.447613 32 H 2.097935 2.150607 6.340523 9.595727 1.080922 33 H 3.229944 2.145013 6.156722 12.250644 3.146001 34 H 3.225613 5.004217 1.936113 8.158027 4.360070 35 H 5.091037 6.137949 3.317047 10.938855 6.149104 36 H 6.920474 8.950652 3.344906 7.700854 8.217638 37 H 6.888233 9.090900 4.065640 5.629527 8.084712 38 H 8.062881 10.287505 5.831201 3.485584 9.092136 39 H 6.602396 8.653008 4.894028 3.488954 7.453257 40 H 5.116588 7.203863 2.530372 5.641519 6.201790 41 H 4.204311 4.547543 4.946232 10.732407 4.596311 42 H 7.133399 6.252675 8.281699 14.929382 7.144997 43 H 6.718445 6.108086 7.438955 14.691264 6.991583 44 H 3.263191 3.959252 4.078591 10.952987 4.120611 45 H 2.518836 4.181066 2.755402 9.197150 3.744996 46 H 5.634517 6.954927 3.005717 9.655961 6.660072 47 H 6.637033 7.922929 3.472509 10.548015 7.742514 48 H 6.093254 6.951982 4.187389 11.338402 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894683 3.919095 2.561956 1.535120 0.000000 16 C 5.459872 2.976360 2.526768 1.506824 2.481731 17 C 7.235583 4.807740 4.826260 3.916738 4.666112 18 C 6.679406 4.390979 4.277585 3.673321 4.351212 19 C 10.347851 8.952918 8.929081 8.921614 9.276507 20 C 7.381913 5.363308 5.288546 4.937794 5.488801 21 C 8.360711 6.397260 6.525887 6.143975 6.774991 22 C 9.231998 7.472146 7.590713 7.341200 7.891814 23 C 9.231176 7.661798 7.625737 7.539918 7.941497 24 C 8.353618 6.824189 6.600960 6.600313 6.883957 25 C 7.386266 5.631964 5.349007 5.240461 5.573506 26 C 3.311767 2.515201 1.525466 2.537184 2.999011 27 C 3.726356 3.582285 2.535855 3.621213 3.663816 28 C 4.387833 4.717551 3.805883 4.764231 4.654446 29 C 4.697800 5.074806 4.347837 5.118540 5.095036 30 C 4.370281 4.385465 3.844169 4.417123 4.637816 31 C 3.680517 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589617 4.877040 5.918830 34 H 4.372600 2.656769 1.930886 2.491873 3.088192 35 H 4.918777 2.740788 2.164121 1.091901 2.153851 36 H 8.159110 5.768793 5.885696 4.952570 5.662801 37 H 8.603291 6.548614 6.813780 6.306285 7.047976 38 H 10.065407 8.330702 8.550131 8.270623 8.869496 39 H 8.601494 7.280881 6.943115 7.076741 7.226813 40 H 6.842863 5.148967 4.636375 4.618220 4.802251 41 H 4.011846 3.827209 2.732014 3.865215 3.817210 42 H 5.528079 6.121650 5.430623 6.168658 6.058335 43 H 5.016723 5.061875 4.689567 5.088412 5.348849 44 H 2.727286 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067403 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764736 10.297674 6.772067 27 C 4.878536 7.245947 6.567122 10.543412 7.385566 28 C 6.128154 8.532915 7.915705 11.880050 8.763039 29 C 6.575905 8.988719 8.556737 12.921620 9.554520 30 C 5.869212 8.216298 7.963635 12.731318 9.095978 31 C 4.530113 6.858606 6.612028 11.486153 7.766587 32 H 6.769398 7.957501 7.055230 8.848953 7.132069 33 H 5.741947 7.651901 7.229655 11.266985 8.081217 34 H 2.453671 4.203962 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021511 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297527 9.789721 6.929754 42 H 7.639266 10.054104 9.632432 13.940127 10.624543 43 H 6.509124 8.770628 8.658552 13.618185 9.865808 44 H 3.392229 5.164223 5.014749 9.866625 6.127698 45 H 2.565419 3.951434 3.545406 8.112950 4.480144 46 H 2.769609 4.794696 4.199916 8.596320 5.102752 47 H 2.685560 4.465648 4.390917 9.442409 5.585118 48 H 3.436812 5.699338 5.407595 10.257411 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076677 9.033581 7.932793 6.724833 27 C 8.709868 9.618343 9.377317 8.163376 7.079400 28 C 10.090002 11.000049 10.736937 9.502258 8.441023 29 C 10.843793 11.852822 11.716166 10.537000 9.395260 30 C 10.318873 11.426596 11.451799 10.367497 9.138374 31 C 8.964744 10.095005 10.179227 9.145868 7.886340 32 H 7.897580 8.335300 8.060491 7.304349 6.809294 33 H 9.087463 10.043658 10.099968 9.205149 8.157519 34 H 5.115467 6.004638 5.847295 4.733867 3.548328 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694536 7.427788 6.444705 42 H 11.920669 12.919048 12.754173 11.554670 10.434259 43 H 11.041201 12.201030 12.310004 11.272543 10.010955 44 H 7.082599 8.235383 8.546621 7.776920 6.547532 45 H 5.411774 6.506782 6.803261 6.090292 4.907036 46 H 6.456047 7.444770 7.324445 6.170496 4.939491 47 H 6.779976 7.937461 8.092196 7.129658 5.816547 48 H 7.837405 8.941971 8.944475 7.836963 6.554089 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631285 6.456308 7.219597 7.227891 33 H 3.152495 3.658018 4.063060 4.065648 3.606335 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308860 8.321403 9.603041 10.028556 9.212129 37 H 8.334630 9.148348 10.513977 11.153651 10.504651 38 H 10.052113 10.639389 12.022764 12.845441 12.372768 39 H 8.157777 8.204721 9.491521 10.619049 10.590745 40 H 5.910544 6.148733 7.488536 8.492648 8.328185 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032635 45 H 3.460641 4.489143 5.708233 6.127471 5.420823 46 H 3.319628 3.649803 4.730404 5.436793 5.220574 47 H 4.009144 4.725439 5.636446 5.960558 5.409210 48 H 2.672754 3.194921 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486589 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990304 4.953294 0.000000 35 H 2.825545 7.126418 4.792961 3.492463 0.000000 36 H 7.857268 8.765709 8.580902 5.244059 5.209954 37 H 9.128953 8.358029 9.264600 5.643355 6.806756 38 H 11.025916 9.087109 10.880705 7.026853 8.932869 39 H 9.444511 7.352871 9.477974 5.018017 8.082228 40 H 7.134406 6.451007 7.574988 2.764757 5.631657 41 H 3.363251 5.289463 4.212897 3.180145 4.519881 42 H 3.383837 8.000960 4.830049 6.932881 6.050256 43 H 2.132238 8.015211 4.114574 6.555060 4.560110 44 H 2.794211 5.157316 2.689427 3.641586 2.568127 45 H 4.096458 4.594618 3.789565 2.556010 3.026352 46 H 4.243850 7.403125 6.244650 2.663189 3.059891 47 H 4.431887 8.588539 6.842329 3.894750 2.516294 48 H 3.073292 7.889846 5.746782 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316813 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822772 10.110543 7.366447 5.468151 42 H 11.089900 12.235967 13.916808 11.595886 9.511477 43 H 9.717335 11.142978 13.115242 11.548808 9.243346 44 H 6.059912 7.092748 9.040056 8.291443 6.109557 45 H 4.859920 5.513369 7.323170 6.660675 4.598781 46 H 5.802612 6.887154 8.469305 6.397183 4.059770 47 H 5.352937 6.961951 8.866385 7.548818 5.158630 48 H 6.692610 8.111357 9.929697 8.104569 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571995 7.185128 6.065808 1.770810 0.000000 46 H 3.491023 6.391103 6.054256 4.763602 4.407402 47 H 4.894164 6.874335 5.987934 4.915779 4.826605 48 H 3.557143 5.135885 4.550704 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795632302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000016 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000021 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 1484. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000089 0.000000063 -0.000000170 2 9 0.000000231 0.000000597 0.000000308 3 9 0.000000182 0.000000687 0.000000165 4 8 -0.000000007 0.000000072 0.000000015 5 7 0.000000266 0.000000102 0.000000546 6 7 0.000000156 -0.000000258 0.000000257 7 7 0.000000335 0.000000068 0.000000732 8 7 -0.000000133 -0.000000040 -0.000000156 9 7 -0.000000441 -0.000001303 -0.000000568 10 6 0.000000258 -0.000000324 0.000000646 11 6 0.000000251 -0.000000120 0.000000454 12 6 0.000000217 0.000000148 0.000000336 13 6 0.000000091 0.000000256 0.000000078 14 6 0.000000009 0.000000324 -0.000000074 15 6 -0.000000081 0.000000456 -0.000000249 16 6 -0.000000031 0.000000074 -0.000000134 17 6 -0.000000154 -0.000000208 -0.000000227 18 6 -0.000000148 -0.000000269 -0.000000294 19 6 -0.000000508 -0.000001070 -0.000000619 20 6 -0.000000241 -0.000000479 -0.000000328 21 6 -0.000000264 -0.000000673 -0.000000338 22 6 -0.000000281 -0.000000911 -0.000000423 23 6 -0.000000319 -0.000000919 -0.000000448 24 6 -0.000000325 -0.000000700 -0.000000401 25 6 -0.000000261 -0.000000509 -0.000000386 26 6 0.000000150 0.000000449 0.000000152 27 6 0.000000106 0.000000474 0.000000148 28 6 0.000000193 0.000000661 0.000000223 29 6 0.000000269 0.000000843 0.000000299 30 6 0.000000263 0.000000821 0.000000360 31 6 0.000000245 0.000000608 0.000000279 32 1 0.000000281 -0.000000396 0.000000592 33 1 0.000000377 0.000000271 0.000000626 34 1 -0.000000028 -0.000000019 -0.000000071 35 1 0.000000065 0.000000417 0.000000021 36 1 -0.000000191 -0.000000297 -0.000000287 37 1 -0.000000244 -0.000000677 -0.000000300 38 1 -0.000000354 -0.000001041 -0.000000426 39 1 -0.000000354 -0.000000711 -0.000000494 40 1 -0.000000240 -0.000000346 -0.000000368 41 1 0.000000065 0.000000345 0.000000050 42 1 0.000000313 0.000000991 0.000000358 43 1 0.000000339 0.000000946 0.000000425 44 1 0.000000225 0.000000192 0.000000362 45 1 0.000000096 -0.000000059 0.000000225 46 1 -0.000000127 0.000000351 -0.000000330 47 1 -0.000000130 0.000000498 -0.000000359 48 1 -0.000000031 0.000000615 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001303 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 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= -9.91D-11 DEPred=-3.26D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.17756290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.101159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927253 6.670273 2 9 0 -1.999781 10.813992 2.821648 3 9 0 2.357983 9.390868 -0.063536 4 8 0 1.085911 8.421956 4.459200 5 7 0 1.126921 11.192011 5.092790 6 7 0 2.131401 10.913703 5.954348 7 7 0 2.718911 12.602301 4.577000 8 7 0 -0.490006 7.382039 6.489535 9 7 0 3.765246 4.253760 11.995097 10 6 0 3.058266 11.782571 5.605693 11 6 0 1.499064 12.197938 4.282328 12 6 0 -0.103091 10.428072 5.111496 13 6 0 -0.055683 9.191852 4.174608 14 6 0 -1.349055 8.335758 4.370749 15 6 0 -1.361820 7.112870 3.442861 16 6 0 -1.474883 7.878244 5.800912 17 6 0 -2.192349 7.232025 8.032916 18 6 0 -0.872892 7.015627 7.765424 19 6 0 2.983651 4.723229 11.282515 20 6 0 0.122261 6.433585 8.683380 21 6 0 -0.113967 6.374928 10.060929 22 6 0 0.817841 5.813051 10.915499 23 6 0 2.013637 5.304236 10.400057 24 6 0 2.264822 5.365330 9.026992 25 6 0 1.323988 5.926378 8.180234 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173751 9.302383 1.959470 28 6 0 1.274969 9.743788 0.651900 29 6 0 0.308091 10.531842 0.054440 30 6 0 -0.803975 10.887748 0.806874 31 6 0 -0.902305 10.445332 2.112533 32 1 0 4.010766 11.832255 6.114287 33 1 0 0.857148 12.599580 3.511678 34 1 0 0.928657 7.988718 5.319975 35 1 0 -2.207872 8.968114 4.136645 36 1 0 -2.742475 7.007100 8.933753 37 1 0 -1.027081 6.786634 10.475320 38 1 0 0.628456 5.773518 11.981768 39 1 0 3.192760 4.971423 8.629087 40 1 0 1.513678 5.968950 7.115005 41 1 0 1.952160 8.688732 2.391538 42 1 0 0.426744 10.856159 -0.972139 43 1 0 -1.595482 11.502512 0.395467 44 1 0 -0.928330 11.083142 4.832852 45 1 0 -0.246553 10.104540 6.141778 46 1 0 -0.475973 6.499786 3.616246 47 1 0 -2.249465 6.504251 3.627345 48 1 0 -1.371540 7.421348 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233781 4.797093 0.000000 5 N 5.475603 3.882943 5.598868 2.841887 0.000000 6 N 5.959733 5.185597 6.211706 3.088255 1.352301 7 N 7.659732 5.342786 5.654922 4.489526 2.188467 8 N 2.551626 5.245105 7.422209 2.772581 4.368208 9 N 9.343158 12.665873 13.182598 9.019004 10.136169 10 C 7.239536 5.854305 6.192802 4.061817 2.083728 11 C 6.630875 4.036187 5.244417 3.802633 1.344332 12 C 4.115617 2.998295 5.823541 2.421511 1.448061 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848374 15 C 3.699384 3.806731 5.596519 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272221 17 C 1.718857 6.326523 9.535128 4.993433 5.945031 18 C 2.540488 6.335485 8.796189 4.092161 5.346439 19 C 8.188875 11.555010 12.284592 7.989970 9.143593 20 C 3.985441 7.619116 9.500133 4.767173 6.045188 21 C 4.700883 8.698780 10.849480 6.083535 7.030398 22 C 6.073393 9.922643 11.649551 6.968647 7.933013 23 C 6.759393 10.192999 11.238591 6.773082 7.976168 24 C 6.291683 9.294141 9.942401 5.621167 7.122007 25 C 4.977408 7.978136 9.001755 4.486723 6.107212 26 C 5.270906 2.370839 3.620097 2.358620 3.018030 27 C 6.426839 3.619339 2.345802 2.651701 3.659314 28 C 7.588976 4.071502 1.345110 4.034665 4.673412 29 C 7.831942 3.614321 2.348999 4.945557 5.146968 30 C 6.918257 2.344078 3.605030 4.794922 4.710627 31 C 5.604865 1.357647 4.059144 3.681562 3.682013 32 H 8.023406 6.928564 6.845258 4.787925 3.125689 33 H 6.819199 3.438970 5.032940 4.289834 2.133997 34 H 4.132134 4.774888 5.743796 0.976401 3.217454 35 H 2.844803 2.275914 6.218302 3.354302 4.120774 36 H 2.454510 7.238912 10.613587 6.056400 6.873041 37 H 4.424730 8.703129 11.371376 6.582759 7.281395 38 H 6.770796 10.780622 12.695110 7.988273 8.778756 39 H 7.115422 9.737784 9.787239 5.808007 7.447738 40 H 4.918457 7.365578 7.997113 3.640539 5.614206 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114443 43 H 7.352679 2.554187 4.505509 5.761391 5.438082 44 H 4.186799 2.294645 6.135003 3.358376 2.074482 45 H 3.531366 3.821046 6.767485 2.727199 2.041910 46 H 4.197093 4.643893 5.470873 2.616255 5.173628 47 H 3.436918 4.391509 6.571434 3.936281 5.960085 48 H 4.593322 3.476456 4.882472 3.361006 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430671 6.419196 0.000000 9 N 9.138650 11.217001 7.629187 0.000000 10 C 1.317411 1.358429 5.721547 9.899863 0.000000 11 C 2.201082 1.318472 5.658715 11.301873 2.086848 12 C 2.437045 3.602312 3.365563 10.023478 3.474633 13 C 3.303873 4.414912 2.970345 10.007212 4.296103 14 C 4.611633 5.898667 2.477257 10.047361 5.729754 15 C 5.740774 6.933432 3.180367 10.373141 6.783886 16 C 4.716230 6.434484 1.300155 8.886155 5.985926 17 C 6.047314 8.056283 2.302716 7.749959 7.359881 18 C 5.244117 7.367362 1.381575 6.857869 6.545395 19 C 8.212043 10.349579 6.489084 1.157180 9.059039 20 C 5.617447 7.852261 2.467263 5.384278 6.834028 21 C 6.519674 8.768058 3.729682 4.825832 7.691215 22 C 7.235683 9.480747 4.874560 3.504870 8.297513 23 C 7.158513 9.363074 5.087010 2.591483 8.126869 24 C 6.343767 8.507783 4.253807 3.506637 7.315451 25 C 5.520859 7.713433 2.875410 4.828102 6.628045 26 C 4.036651 4.379922 4.430531 11.347596 4.669413 27 C 4.412764 4.486472 5.193968 11.529017 4.795588 28 C 5.497103 5.065814 6.539953 12.845622 5.645959 29 C 6.187018 5.527423 7.208930 13.926432 6.320142 30 C 5.925672 5.437303 6.684401 13.786366 6.224650 31 C 4.917549 4.882553 5.358350 12.561316 5.447614 32 H 2.097935 2.150607 6.340519 9.595717 1.080922 33 H 3.229944 2.145013 6.156720 12.250638 3.146001 34 H 3.225609 5.004215 1.936113 8.158026 4.360067 35 H 5.091036 6.137949 3.317046 10.938855 6.149104 36 H 6.920481 8.950659 3.344906 7.700853 8.217645 37 H 6.888243 9.090909 4.065641 5.629527 8.084721 38 H 8.062885 10.287510 5.831201 3.485584 9.092141 39 H 6.602378 8.652990 4.894028 3.488954 7.453236 40 H 5.116569 7.203846 2.530372 5.641518 6.201771 41 H 4.204311 4.547545 4.946231 10.732408 4.596313 42 H 7.133400 6.252678 8.281699 14.929383 7.145000 43 H 6.718446 6.108088 7.438955 14.691263 6.991585 44 H 3.263191 3.959251 4.078589 10.952984 4.120610 45 H 2.518836 4.181066 2.755399 9.197146 3.744997 46 H 5.634517 6.954927 3.005721 9.655968 6.660072 47 H 6.637032 7.922930 3.472512 10.548020 7.742514 48 H 6.093253 6.951983 4.187392 11.338408 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545371 1.563388 0.000000 15 C 5.894682 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481731 17 C 7.235588 4.807745 4.826262 3.916738 4.666110 18 C 6.679407 4.390980 4.277586 3.673322 4.351213 19 C 10.347845 8.952915 8.929080 8.921615 9.276512 20 C 7.381911 5.363307 5.288546 4.937795 5.488803 21 C 8.360714 6.397263 6.525889 6.143976 6.774992 22 C 9.231999 7.472147 7.590715 7.341202 7.891817 23 C 9.231171 7.661795 7.625736 7.539919 7.941501 24 C 8.353607 6.824183 6.600958 6.600314 6.883963 25 C 7.386257 5.631958 5.349004 5.240462 5.573511 26 C 3.311767 2.515201 1.525466 2.537184 2.999010 27 C 3.726356 3.582285 2.535855 3.621213 3.663815 28 C 4.387833 4.717552 3.805883 4.764230 4.654444 29 C 4.697801 5.074806 4.347838 5.118539 5.095034 30 C 4.370281 4.385465 3.844169 4.417122 4.637815 31 C 3.680518 3.103679 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589616 4.877040 5.918830 34 H 4.372597 2.656767 1.930886 2.491874 3.088195 35 H 4.918776 2.740787 2.164121 1.091901 2.153851 36 H 8.159118 5.768799 5.885699 4.952570 5.662798 37 H 8.603300 6.548621 6.813785 6.306286 7.047976 38 H 10.065411 8.330706 8.550134 8.270624 8.869497 39 H 8.601479 7.280872 6.943110 7.076741 7.226820 40 H 6.842848 5.148957 4.636370 4.618220 4.802258 41 H 4.011845 3.827209 2.732014 3.865215 3.817209 42 H 5.528080 6.121650 5.430623 6.168658 6.058333 43 H 5.016724 5.061875 4.689567 5.088411 5.348847 44 H 2.727286 1.089852 2.184439 2.817564 4.228835 45 H 3.299552 1.089373 2.176967 2.735077 4.180677 46 H 6.067402 4.219744 2.781300 2.168487 1.091173 47 H 6.848251 4.712324 3.512176 2.172051 1.091955 48 H 5.883346 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764736 10.297674 6.772067 27 C 4.878536 7.245948 6.567122 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880050 8.763039 29 C 6.575905 8.988719 8.556738 12.921620 9.554520 30 C 5.869212 8.216300 7.963635 12.731318 9.095978 31 C 4.530113 6.858608 6.612028 11.486152 7.766587 32 H 6.769398 7.957505 7.055230 8.848943 7.132065 33 H 5.741949 7.651907 7.229656 11.266979 8.081216 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120112 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742546 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929754 42 H 7.639266 10.054105 9.632432 13.940127 10.624543 43 H 6.509124 8.770630 8.658553 13.618185 9.865808 44 H 3.392230 5.164229 5.014751 9.866622 6.127698 45 H 2.565420 3.951440 3.545407 8.112947 4.480143 46 H 2.769609 4.794695 4.199919 8.596327 5.102756 47 H 2.685560 4.465644 4.390918 9.442414 5.585120 48 H 3.436812 5.699336 5.407597 10.257416 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036403 9.076679 9.033581 7.932791 6.724830 27 C 8.709870 9.618345 9.377318 8.163374 7.079398 28 C 10.090005 11.000052 10.736938 9.502256 8.441021 29 C 10.843795 11.852824 11.716166 10.536998 9.395258 30 C 10.318875 11.426598 11.451799 10.367495 9.138372 31 C 8.964746 10.095006 10.179226 9.145866 7.886338 32 H 7.897583 8.335300 8.060483 7.304334 6.809280 33 H 9.087466 10.043659 10.099964 9.205140 8.157510 34 H 5.115469 6.004639 5.847295 4.733865 3.548325 35 H 6.797514 8.066116 8.394967 7.543245 6.170641 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272976 9.067201 8.694537 7.427786 6.444703 42 H 11.920671 12.919050 12.754173 11.554668 10.434257 43 H 11.041203 12.201032 12.310004 11.272541 10.010953 44 H 7.082602 8.235385 8.546619 7.776914 6.547527 45 H 5.411777 6.506784 6.803258 6.090286 4.907030 46 H 6.456050 7.444774 7.324452 6.170504 4.939498 47 H 6.779977 7.937463 8.092200 7.129665 5.816554 48 H 7.837407 8.941974 8.944480 7.836969 6.554094 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631288 6.456311 7.219600 7.227894 33 H 3.152495 3.658017 4.063060 4.065649 3.606336 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091857 36 H 7.308862 8.321404 9.603041 10.028557 9.212131 37 H 8.334634 9.148353 10.513981 11.153655 10.504654 38 H 10.052116 10.639393 12.022767 12.845444 12.372770 39 H 8.157773 8.204718 9.491518 10.619046 10.590741 40 H 5.910539 6.148728 7.488532 8.492644 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734523 3.980725 4.912103 4.966477 4.032634 45 H 3.460641 4.489144 5.708234 6.127471 5.420823 46 H 3.319626 3.649801 4.730401 5.436790 5.220571 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672753 3.194920 3.929406 4.240289 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990301 4.953292 0.000000 35 H 2.825545 7.126418 4.792961 3.492464 0.000000 36 H 7.857271 8.765715 8.580910 5.244060 5.209954 37 H 9.128957 8.358038 9.264609 5.643359 6.806756 38 H 11.025918 9.087114 10.880710 7.026856 8.932869 39 H 9.444507 7.352848 9.477960 5.018013 8.082228 40 H 7.134403 6.450987 7.574975 2.764751 5.631657 41 H 3.363251 5.289466 4.212896 3.180145 4.519881 42 H 3.383837 8.000963 4.830050 6.932881 6.050256 43 H 2.132238 8.015213 4.114575 6.555060 4.560110 44 H 2.794211 5.157316 2.689427 3.641585 2.568127 45 H 4.096458 4.594618 3.789565 2.556008 3.026350 46 H 4.243848 7.403125 6.244648 2.663193 3.059891 47 H 4.431886 8.588539 6.842329 3.894753 2.516295 48 H 3.073290 7.889847 5.746781 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822777 10.110547 7.366443 5.468146 42 H 11.089901 12.235970 13.916811 11.595883 9.511474 43 H 9.717337 11.142981 13.115244 11.548804 9.243342 44 H 6.059919 7.092755 9.040060 8.291434 6.109548 45 H 4.859927 5.513376 7.323174 6.660666 4.598771 46 H 5.802610 6.887155 8.469308 6.397192 4.059780 47 H 5.352932 6.961949 8.866385 7.548828 5.158640 48 H 6.692607 8.111357 9.929699 8.104577 5.718506 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471066 5.965373 4.506812 0.000000 45 H 4.571996 7.185129 6.065808 1.770809 0.000000 46 H 3.491021 6.391100 6.054253 4.763602 4.407403 47 H 4.894163 6.874333 5.987933 4.915779 4.826605 48 H 3.557144 5.135883 4.550701 4.420698 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4795058052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2428 614. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000107 0.000000158 -0.000000151 2 9 0.000000244 0.000000589 0.000000285 3 9 0.000000209 0.000000698 0.000000152 4 8 0.000000007 0.000000116 -0.000000028 5 7 0.000000467 -0.000000194 0.000000376 6 7 -0.000000062 -0.000000012 0.000000321 7 7 0.000000589 -0.000000019 0.000000513 8 7 -0.000000202 -0.000000194 -0.000000143 9 7 -0.000000465 -0.000001301 -0.000000605 10 6 0.000000215 -0.000000384 0.000000651 11 6 0.000000014 0.000000069 0.000000912 12 6 0.000000271 0.000000068 0.000000251 13 6 0.000000063 0.000000314 0.000000056 14 6 0.000000016 0.000000255 -0.000000063 15 6 -0.000000054 0.000000477 -0.000000225 16 6 0.000000039 0.000000038 -0.000000067 17 6 -0.000000169 -0.000000185 -0.000000221 18 6 -0.000000063 -0.000000197 -0.000000423 19 6 -0.000000510 -0.000001063 -0.000000596 20 6 -0.000000227 -0.000000501 -0.000000307 21 6 -0.000000245 -0.000000626 -0.000000359 22 6 -0.000000195 -0.000000918 -0.000000467 23 6 -0.000000335 -0.000000920 -0.000000445 24 6 -0.000000374 -0.000000738 -0.000000354 25 6 -0.000000295 -0.000000546 -0.000000385 26 6 0.000000143 0.000000430 0.000000189 27 6 0.000000136 0.000000482 0.000000157 28 6 0.000000153 0.000000652 0.000000287 29 6 0.000000293 0.000000863 0.000000260 30 6 0.000000266 0.000000804 0.000000355 31 6 0.000000223 0.000000607 0.000000334 32 1 0.000000287 -0.000000371 0.000000568 33 1 0.000000367 0.000000291 0.000000597 34 1 -0.000000046 -0.000000059 -0.000000055 35 1 0.000000035 0.000000423 0.000000009 36 1 -0.000000191 -0.000000272 -0.000000271 37 1 -0.000000244 -0.000000625 -0.000000290 38 1 -0.000000347 -0.000001006 -0.000000421 39 1 -0.000000377 -0.000000741 -0.000000504 40 1 -0.000000252 -0.000000357 -0.000000382 41 1 0.000000071 0.000000359 0.000000041 42 1 0.000000303 0.000000992 0.000000363 43 1 0.000000331 0.000000937 0.000000410 44 1 0.000000209 0.000000209 0.000000342 45 1 0.000000129 -0.000000038 0.000000225 46 1 -0.000000144 0.000000358 -0.000000328 47 1 -0.000000148 0.000000473 -0.000000364 48 1 -0.000000030 0.000000607 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001301 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000068 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= 7.28D-11 DEPred=-2.10D-12 R=-3.46D+01 Trust test=-3.46D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.88439337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95438 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 -0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91503 -0.00000 0.00000 -0.00001 -0.00001 0.91502 D31 3.03146 -0.00000 0.00000 -0.00001 -0.00001 3.03145 D32 -1.13341 0.00000 0.00000 -0.00001 -0.00001 -1.13342 D33 3.04279 0.00000 0.00000 -0.00001 -0.00001 3.04277 D34 -1.12397 -0.00000 0.00000 -0.00001 -0.00001 -1.12398 D35 0.99435 0.00000 0.00000 -0.00001 -0.00001 0.99434 D36 -1.14985 -0.00000 0.00000 -0.00001 -0.00001 -1.14986 D37 0.96659 -0.00000 0.00000 -0.00001 -0.00001 0.96658 D38 3.08490 0.00000 0.00000 -0.00001 -0.00001 3.08489 D39 -1.04973 -0.00000 0.00000 0.00000 0.00000 -1.04973 D40 1.08010 0.00000 0.00000 0.00000 0.00000 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D42 3.12194 -0.00000 0.00000 0.00000 0.00000 3.12194 D43 -1.03140 0.00000 0.00000 0.00000 0.00000 -1.03140 D44 1.03382 -0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 0.00000 0.00000 0.00000 0.00000 1.01216 D46 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D47 -1.07596 -0.00000 0.00000 0.00000 0.00000 -1.07596 D48 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01254 D49 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D50 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06556 D51 -1.05919 0.00000 0.00000 -0.00000 -0.00000 -1.05919 D52 -2.10836 -0.00000 0.00000 -0.00000 -0.00000 -2.10837 D53 1.05006 -0.00000 0.00000 -0.00000 -0.00000 1.05006 D54 1.00148 -0.00000 0.00000 0.00000 0.00000 1.00148 D55 3.09619 -0.00000 0.00000 0.00000 0.00000 3.09619 D56 -1.09543 -0.00000 0.00000 0.00000 0.00000 -1.09543 D57 -1.14260 0.00000 0.00000 0.00000 0.00000 -1.14260 D58 0.95211 0.00000 0.00000 0.00000 0.00000 0.95212 D59 3.04367 0.00000 0.00000 0.00000 0.00000 3.04368 D60 3.07801 -0.00000 0.00000 0.00000 0.00000 3.07801 D61 -1.11046 -0.00000 0.00000 0.00000 0.00000 -1.11046 D62 0.98110 -0.00000 0.00000 0.00000 0.00000 0.98110 D63 2.38359 -0.00000 0.00000 -0.00002 -0.00002 2.38357 D64 -0.78871 -0.00000 0.00000 -0.00001 -0.00001 -0.78872 D65 -1.74734 -0.00000 0.00000 -0.00002 -0.00002 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0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D99 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.041389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976136 7.927271 6.670279 2 9 0 -1.999791 10.813977 2.821635 3 9 0 2.357998 9.390886 -0.063526 4 8 0 1.085910 8.421965 4.459204 5 7 0 1.126907 11.192013 5.092798 6 7 0 2.131371 10.913710 5.954376 7 7 0 2.718910 12.602292 4.577019 8 7 0 -0.490007 7.382031 6.489530 9 7 0 3.765253 4.253752 11.995081 10 6 0 3.058245 11.782571 5.605726 11 6 0 1.499064 12.197932 4.282334 12 6 0 -0.103106 10.428075 5.111491 13 6 0 -0.055687 9.191854 4.174606 14 6 0 -1.349055 8.335752 4.370745 15 6 0 -1.361810 7.112862 3.442861 16 6 0 -1.474883 7.878243 5.800910 17 6 0 -2.192342 7.232043 8.032922 18 6 0 -0.872889 7.015632 7.765422 19 6 0 2.983656 4.723222 11.282502 20 6 0 0.122264 6.433586 8.683376 21 6 0 -0.113944 6.374965 10.060930 22 6 0 0.817865 5.813084 10.915497 23 6 0 2.013640 5.304231 10.400047 24 6 0 2.264806 5.365290 9.026977 25 6 0 1.323971 5.926341 8.180222 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173757 9.302391 1.959475 28 6 0 1.274977 9.743797 0.651904 29 6 0 0.308097 10.531844 0.054439 30 6 0 -0.803975 10.887742 0.806868 31 6 0 -0.902309 10.445325 2.112526 32 1 0 4.010738 11.832258 6.114334 33 1 0 0.857162 12.599569 3.511671 34 1 0 0.928653 7.988721 5.319976 35 1 0 -2.207876 8.968103 4.136637 36 1 0 -2.742464 7.007129 8.933763 37 1 0 -1.027042 6.786703 10.475326 38 1 0 0.628496 5.773580 11.981770 39 1 0 3.192728 4.971353 8.629066 40 1 0 1.513646 5.968886 7.114988 41 1 0 1.952168 8.688747 2.391546 42 1 0 0.426753 10.856162 -0.972139 43 1 0 -1.595486 11.502499 0.395456 44 1 0 -0.928341 11.083144 4.832836 45 1 0 -0.246579 10.104546 6.141772 46 1 0 -0.475962 6.499783 3.616251 47 1 0 -2.249454 6.504239 3.627343 48 1 0 -1.371528 7.421337 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909010 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651215 4.233781 4.797092 0.000000 5 N 5.475577 3.882954 5.598868 2.841881 0.000000 6 N 5.959695 5.185607 6.211722 3.088256 1.352301 7 N 7.659707 5.342807 5.654913 4.489511 2.188467 8 N 2.551626 5.245107 7.422207 2.772580 4.368207 9 N 9.343158 12.665875 13.182583 9.018998 10.136165 10 C 7.239501 5.854321 6.192812 4.061809 2.083728 11 C 6.630855 4.036207 5.244404 3.802618 1.344331 12 C 4.115597 2.998296 5.823538 2.421511 1.448061 13 C 4.044326 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994127 5.875229 2.438096 3.848373 15 C 3.699397 3.806730 5.596527 2.956017 5.055243 16 C 1.735502 4.215464 7.167334 2.941678 4.272213 17 C 1.718857 6.326518 9.535128 4.993427 5.945006 18 C 2.540487 6.335485 8.796186 4.092157 5.346425 19 C 8.188874 11.555012 12.284579 7.989965 9.143588 20 C 3.985441 7.619117 9.500127 4.767168 6.045178 21 C 4.700884 8.698772 10.849464 6.083518 7.030362 22 C 6.073393 9.922636 11.649533 6.968632 7.932982 23 C 6.759392 10.193001 11.238580 6.773077 7.976162 24 C 6.291681 9.294151 9.942401 5.621175 7.122028 25 C 4.977406 7.978147 9.001758 4.486735 6.107235 26 C 5.270902 2.370839 3.620097 2.358620 3.018034 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588977 4.071501 1.345110 4.034664 4.673413 29 C 7.831942 3.614321 2.348999 4.945557 5.146973 30 C 6.918255 2.344078 3.605030 4.794922 4.710635 31 C 5.604861 1.357647 4.059144 3.681562 3.682022 32 H 8.023366 6.928580 6.845275 4.787919 3.125689 33 H 6.819190 3.438992 5.032910 4.289816 2.133996 34 H 4.132127 4.774889 5.743795 0.976401 3.217451 35 H 2.844802 2.275913 6.218305 3.354302 4.120776 36 H 2.454511 7.238906 10.613586 6.056393 6.873012 37 H 4.424732 8.703112 11.371352 6.582733 7.281336 38 H 6.770797 10.780610 12.695086 7.988252 8.778710 39 H 7.115419 9.737801 9.787246 5.808025 7.447779 40 H 4.918453 7.365597 7.997129 3.640569 5.614256 41 H 6.570813 4.507722 2.585551 2.257605 3.774144 42 H 8.863668 4.503623 2.588884 5.988263 6.114448 43 H 7.352676 2.554187 4.505509 5.761390 5.438092 44 H 4.186788 2.294643 6.134992 3.358376 2.074482 45 H 3.531335 3.821041 6.767485 2.727204 2.041909 46 H 4.197104 4.643893 5.470883 2.616256 5.173626 47 H 3.436939 4.391507 6.571442 3.936282 5.960083 48 H 4.593334 3.476455 4.882480 3.361005 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430662 6.419187 0.000000 9 N 9.138640 11.216978 7.629185 0.000000 10 C 1.317411 1.358429 5.721534 9.899840 0.000000 11 C 2.201082 1.318472 5.658711 11.301861 2.086848 12 C 2.437044 3.602312 3.365570 10.023486 3.474632 13 C 3.303876 4.414908 2.970347 10.007210 4.296103 14 C 4.611629 5.898665 2.477255 10.047356 5.729751 15 C 5.740773 6.933429 3.180359 10.373127 6.783883 16 C 4.716215 6.434473 1.300155 8.886153 5.985911 17 C 6.047274 8.056254 2.302716 7.749959 7.359841 18 C 5.244090 7.367340 1.381575 6.857868 6.545366 19 C 8.212032 10.349557 6.489082 1.157180 9.059016 20 C 5.617425 7.852239 2.467262 5.384277 6.834000 21 C 6.519619 8.768006 3.729679 4.825832 7.691152 22 C 7.235634 9.480697 4.874557 3.504871 8.297454 23 C 7.158499 9.363053 5.087008 2.591483 8.126845 24 C 6.343788 8.507793 4.253808 3.506637 7.315463 25 C 5.520882 7.713446 2.875411 4.828102 6.628059 26 C 4.036663 4.379925 4.430532 11.347592 4.669423 27 C 4.412778 4.486467 5.193967 11.529008 4.795596 28 C 5.497119 5.065813 6.539952 12.845611 5.645972 29 C 6.187036 5.527432 7.208930 13.926424 6.320160 30 C 5.925688 5.437319 6.684402 13.786362 6.224669 31 C 4.917562 4.882567 5.358351 12.561314 5.447630 32 H 2.097936 2.150607 6.340504 9.595687 1.080922 33 H 3.229944 2.145013 6.156720 12.250629 3.146001 34 H 3.225610 5.004202 1.936111 8.158022 4.360059 35 H 5.091034 6.137954 3.317047 10.938854 6.149105 36 H 6.920433 8.950624 3.344905 7.700853 8.217598 37 H 6.888160 9.090833 4.065636 5.629528 8.084632 38 H 8.062818 10.287442 5.831197 3.485584 9.092062 39 H 6.602428 8.653024 4.894029 3.488953 7.453279 40 H 5.116628 7.203889 2.530376 5.641518 6.201822 41 H 4.204323 4.547529 4.946230 10.732397 4.596315 42 H 7.133418 6.252689 8.281699 14.929374 7.145019 43 H 6.718461 6.108111 7.438956 14.691261 6.991607 44 H 3.263189 3.959254 4.078604 10.952999 4.120610 45 H 2.518831 4.181065 2.755409 9.197163 3.744994 46 H 5.634516 6.954919 3.005710 9.655949 6.660067 47 H 6.637029 7.922927 3.472504 10.548006 7.742510 48 H 6.093257 6.951983 4.187385 11.338393 6.996034 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799587 2.545370 1.563388 0.000000 15 C 5.894681 3.919094 2.561956 1.535120 0.000000 16 C 5.459867 2.976359 2.526767 1.506824 2.481731 17 C 7.235567 4.807731 4.826256 3.916739 4.666117 18 C 6.679393 4.390977 4.277583 3.673320 4.351211 19 C 10.347833 8.952922 8.929079 8.921611 9.276499 20 C 7.381898 5.363309 5.288545 4.937793 5.488797 21 C 8.360676 6.397246 6.525876 6.143971 6.774990 22 C 9.231964 7.472135 7.590703 7.341197 7.891812 23 C 9.231160 7.661802 7.625735 7.539915 7.941489 24 C 8.353622 6.824209 6.600968 6.600313 6.883945 25 C 7.386274 5.631985 5.349017 5.240462 5.573494 26 C 3.311767 2.515200 1.525465 2.537185 2.999012 27 C 3.726346 3.582283 2.535855 3.621215 3.663820 28 C 4.387826 4.717548 3.805882 4.764233 4.654451 29 C 4.697803 5.074803 4.347837 5.118542 5.095040 30 C 4.370293 4.385464 3.844169 4.417124 4.637818 31 C 3.680529 3.103678 2.557369 3.122408 3.617491 32 H 3.130247 4.461068 5.222077 6.632725 7.633724 33 H 1.080404 2.863028 3.589610 4.877042 5.918828 34 H 4.372588 2.656772 1.930887 2.491872 3.088189 35 H 4.918783 2.740787 2.164122 1.091901 2.153851 36 H 8.159092 5.768782 5.885691 4.952571 5.662808 37 H 8.603241 6.548585 6.813761 6.306279 7.047979 38 H 10.065361 8.330683 8.550117 8.270618 8.869496 39 H 8.601513 7.280911 6.943129 7.076742 7.226798 40 H 6.842890 5.149004 4.636396 4.618222 4.802234 41 H 4.011828 3.827207 2.732014 3.865218 3.817215 42 H 5.528082 6.121648 5.430623 6.168661 6.058340 43 H 5.016741 5.061874 4.689567 5.088412 5.348850 44 H 2.727288 1.089853 2.184439 2.817569 4.228838 45 H 3.299552 1.089373 2.176968 2.735073 4.180675 46 H 6.067397 4.219744 2.781302 2.168487 1.091173 47 H 6.848251 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738254 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718026 3.027728 2.501161 3.716937 1.398887 22 C 5.973322 4.402730 3.771967 2.452171 2.418935 23 C 6.320395 5.197118 4.266403 1.434304 2.792796 24 C 5.541454 4.933466 3.763014 2.452833 2.418638 25 C 4.159883 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254622 5.764734 10.297670 6.772064 27 C 4.878536 7.245945 6.567119 10.543404 7.385562 28 C 6.128155 8.532914 7.915703 11.880041 8.763035 29 C 6.575906 8.988718 8.556736 12.921614 9.554517 30 C 5.869212 8.216297 7.963634 12.731314 9.095977 31 C 4.530113 6.858604 6.612027 11.486150 7.766586 32 H 6.769380 7.957459 7.055196 8.848912 7.132031 33 H 5.741948 7.651896 7.229649 11.266971 8.081210 34 H 2.453669 4.203956 3.189461 7.101989 3.792251 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597064 2.932288 37 H 4.821015 2.742552 2.723922 4.582050 2.157934 38 H 6.859799 5.067311 4.644829 2.671891 3.401658 39 H 6.183451 5.870698 4.631868 2.673201 3.401298 40 H 3.782030 4.021507 2.685943 4.591381 2.147494 41 H 4.901567 7.150110 6.297523 9.789712 6.929749 42 H 7.639268 10.054104 9.632431 13.940120 10.624540 43 H 6.509125 8.770628 8.658552 13.618183 9.865807 44 H 3.392237 5.164225 5.014758 9.866637 6.127709 45 H 2.565413 3.951419 3.545405 8.112963 4.480149 46 H 2.769608 4.794700 4.199914 8.596309 5.102746 47 H 2.685561 4.465656 4.390918 9.442401 5.585115 48 H 3.436812 5.699342 5.407594 10.257402 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036389 9.076666 9.033577 7.932798 6.724839 27 C 8.709855 9.618329 9.377311 8.163379 7.079405 28 C 10.089989 11.000036 10.736930 9.502259 8.441027 29 C 10.843782 11.852811 11.716160 10.537003 9.395265 30 C 10.318864 11.426587 11.451796 10.367501 9.138380 31 C 8.964735 10.094996 10.179225 9.145874 7.886347 32 H 7.897509 8.335230 8.060451 7.304344 6.809292 33 H 9.087438 10.043633 10.099957 9.205154 8.157527 34 H 5.115453 6.004625 5.847291 4.733873 3.548337 35 H 6.797511 8.066114 8.394967 7.543247 6.170643 36 H 2.929036 4.246052 5.260264 5.270397 4.274555 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272959 9.067183 8.694528 7.427789 6.444710 42 H 11.920658 12.919036 12.754167 11.554672 10.434263 43 H 11.041193 12.201023 12.310002 11.272548 10.010961 44 H 7.082595 8.235383 8.546633 7.776945 6.547558 45 H 5.411761 6.506776 6.803273 6.090321 4.907066 46 H 6.456045 7.444766 7.324435 6.170481 4.939476 47 H 6.779982 7.937464 8.092189 7.129642 5.816531 48 H 7.837404 8.941968 8.944468 7.836952 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640695 5.631300 6.456330 7.219623 7.227916 33 H 3.152486 3.657994 4.063036 4.065637 3.606340 34 H 3.200945 3.616459 4.999112 5.880343 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308857 8.321401 9.603040 10.028555 9.212129 37 H 8.334612 9.148329 10.513958 11.153634 10.504635 38 H 10.052097 10.639371 12.022745 12.845425 12.372754 39 H 8.157788 8.204730 9.491528 10.619057 10.590754 40 H 5.910560 6.148748 7.488549 8.492660 8.328198 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734516 3.980716 4.912093 4.966466 4.032626 45 H 3.460640 4.489145 5.708233 6.127469 5.420820 46 H 3.319630 3.649808 4.730409 5.436797 5.220576 47 H 4.009145 4.725443 5.636452 5.960562 5.409213 48 H 2.672755 3.194925 3.929413 4.240296 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486608 0.000000 33 H 3.113537 4.160248 0.000000 34 H 4.435658 4.990293 4.953281 0.000000 35 H 2.825547 7.126417 4.792972 3.492463 0.000000 36 H 7.857266 8.765659 8.580896 5.244052 5.209954 37 H 9.128937 8.357936 9.264563 5.643335 6.806751 38 H 11.025903 9.087020 10.880670 7.026837 8.932866 39 H 9.444522 7.352893 9.477989 5.018030 8.082231 40 H 7.134421 6.451039 7.575013 2.764782 5.631661 41 H 3.363251 5.289473 4.212867 3.180144 4.519884 42 H 3.383837 8.000988 4.830038 6.932880 6.050259 43 H 2.132238 8.015238 4.114588 6.555060 4.560112 44 H 2.794205 5.157316 2.689432 3.641592 2.568132 45 H 4.096454 4.594615 3.789567 2.556020 3.026344 46 H 4.243850 7.403120 6.244641 2.663186 3.059891 47 H 4.431887 8.588534 6.842330 3.894747 2.516294 48 H 3.073293 7.889850 5.746780 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822752 10.110523 7.366455 5.468166 42 H 11.089900 12.235950 13.916792 11.595893 9.511489 43 H 9.717335 11.142964 13.115230 11.548818 9.243359 44 H 6.059913 7.092732 9.040048 8.291476 6.109595 45 H 4.859902 5.513338 7.323154 6.660716 4.598828 46 H 5.802617 6.887156 8.469303 6.397163 4.059748 47 H 5.352948 6.961965 8.866392 7.548796 5.158604 48 H 6.692616 8.111359 9.929696 8.104555 5.718484 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471059 5.965362 4.506804 0.000000 45 H 4.571999 7.185126 6.065803 1.770810 0.000000 46 H 3.491028 6.391108 6.054257 4.763605 4.407402 47 H 4.894169 6.874340 5.987935 4.915784 4.826601 48 H 3.557148 5.135890 4.550705 4.420699 4.742851 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801974091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000012 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2651 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1103 311. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000011 0.000000010 -0.000000131 2 9 0.000000203 0.000000617 0.000000346 3 9 0.000000107 0.000000688 0.000000227 4 8 -0.000000026 0.000000065 0.000000032 5 7 -0.000000043 0.000000330 0.000000522 6 7 0.000000542 -0.000000649 0.000000461 7 7 -0.000000136 -0.000000028 0.000000894 8 7 0.000000023 -0.000000024 -0.000000299 9 7 -0.000000409 -0.000001347 -0.000000507 10 6 0.000000362 -0.000000043 0.000000452 11 6 0.000000797 0.000000131 0.000000055 12 6 0.000000014 0.000000249 0.000000392 13 6 0.000000118 -0.000000091 0.000000208 14 6 -0.000000038 0.000000385 -0.000000120 15 6 -0.000000135 0.000000400 -0.000000304 16 6 -0.000000211 0.000000239 -0.000000278 17 6 -0.000000149 -0.000000143 -0.000000231 18 6 -0.000000355 -0.000000354 -0.000000012 19 6 -0.000000493 -0.000001061 -0.000000649 20 6 -0.000000255 -0.000000437 -0.000000344 21 6 -0.000000309 -0.000000748 -0.000000234 22 6 -0.000000482 -0.000000820 -0.000000332 23 6 -0.000000263 -0.000000959 -0.000000402 24 6 -0.000000252 -0.000000715 -0.000000530 25 6 -0.000000149 -0.000000447 -0.000000421 26 6 0.000000152 0.000000492 0.000000111 27 6 0.000000116 0.000000473 0.000000108 28 6 0.000000302 0.000000699 0.000000023 29 6 0.000000197 0.000000796 0.000000414 30 6 0.000000289 0.000000829 0.000000354 31 6 0.000000219 0.000000643 0.000000109 32 1 0.000000211 -0.000000447 0.000000602 33 1 0.000000427 0.000000194 0.000000783 34 1 -0.000000041 0.000000054 -0.000000133 35 1 0.000000124 0.000000379 0.000000058 36 1 -0.000000178 -0.000000299 -0.000000342 37 1 -0.000000200 -0.000000723 -0.000000314 38 1 -0.000000360 -0.000001061 -0.000000432 39 1 -0.000000330 -0.000000710 -0.000000503 40 1 -0.000000234 -0.000000366 -0.000000366 41 1 0.000000082 0.000000313 0.000000094 42 1 0.000000336 0.000000981 0.000000361 43 1 0.000000357 0.000000939 0.000000456 44 1 0.000000223 0.000000150 0.000000441 45 1 0.000000058 -0.000000089 0.000000273 46 1 -0.000000088 0.000000336 -0.000000324 47 1 -0.000000081 0.000000546 -0.000000362 48 1 -0.000000031 0.000000623 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001347 RMS 0.000000429 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 0.000000083 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= -1.82D-12 DEPred=-2.04D-11 R= 8.91D-02 Trust test= 8.91D-02 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.16973168D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95438 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00001 -0.00001 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25202 0.00000 0.00000 -0.00001 -0.00001 1.25201 D6 -0.85721 -0.00000 0.00000 -0.00001 -0.00001 -0.85722 D7 -2.95497 0.00000 0.00000 -0.00001 -0.00001 -2.95498 D8 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 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0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.041926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927264 6.670277 2 9 0 -1.999777 10.813992 2.821650 3 9 0 2.357983 9.390865 -0.063537 4 8 0 1.085914 8.421954 4.459200 5 7 0 1.126922 11.192016 5.092783 6 7 0 2.131413 10.913706 5.954328 7 7 0 2.718897 12.602321 4.576988 8 7 0 -0.490005 7.382038 6.489538 9 7 0 3.765238 4.253745 11.995099 10 6 0 3.058269 11.782584 5.605670 11 6 0 1.499050 12.197951 4.282325 12 6 0 -0.103086 10.428071 5.111497 13 6 0 -0.055679 9.191851 4.174609 14 6 0 -1.349052 8.335757 4.370751 15 6 0 -1.361816 7.112868 3.442865 16 6 0 -1.474880 7.878247 5.800915 17 6 0 -2.192347 7.232034 8.032921 18 6 0 -0.872891 7.015630 7.765427 19 6 0 2.983644 4.723217 11.282517 20 6 0 0.122259 6.433584 8.683383 21 6 0 -0.113973 6.374917 10.060931 22 6 0 0.817833 5.813036 10.915501 23 6 0 2.013632 5.304227 10.400060 24 6 0 2.264822 5.365331 9.026996 25 6 0 1.323989 5.926383 8.180238 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173753 9.302381 1.959471 28 6 0 1.274970 9.743786 0.651899 29 6 0 0.308091 10.531839 0.054440 30 6 0 -0.803973 10.887747 0.806876 31 6 0 -0.902303 10.445331 2.112534 32 1 0 4.010774 11.832270 6.114255 33 1 0 0.857124 12.599596 3.511686 34 1 0 0.928660 7.988716 5.319976 35 1 0 -2.207869 8.968114 4.136645 36 1 0 -2.742474 7.007113 8.933758 37 1 0 -1.027090 6.786618 10.475322 38 1 0 0.628444 5.773496 11.981768 39 1 0 3.192762 4.971429 8.629091 40 1 0 1.513684 5.968961 7.115010 41 1 0 1.952162 8.688730 2.391538 42 1 0 0.426745 10.856156 -0.972139 43 1 0 -1.595481 11.502511 0.395469 44 1 0 -0.928329 11.083137 4.832859 45 1 0 -0.246540 10.104538 6.141780 46 1 0 -0.475970 6.499784 3.616252 47 1 0 -2.249462 6.504250 3.627348 48 1 0 -1.371535 7.421344 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233782 4.797093 0.000000 5 N 5.475600 3.882937 5.598865 2.841893 0.000000 6 N 5.959740 5.185591 6.211688 3.088252 1.352301 7 N 7.659729 5.342773 5.654926 4.489541 2.188467 8 N 2.551626 5.245105 7.422211 2.772583 4.368216 9 N 9.343159 12.665875 13.182604 9.019008 10.136186 10 C 7.239541 5.854295 6.192788 4.061824 2.083728 11 C 6.630867 4.036175 5.244427 3.802647 1.344332 12 C 4.115612 2.998296 5.823542 2.421511 1.448062 13 C 4.044332 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875225 2.438096 3.848375 15 C 3.699387 3.806734 5.596519 2.956015 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272223 17 C 1.718857 6.326520 9.535129 4.993434 5.945033 18 C 2.540488 6.335484 8.796191 4.092164 5.346446 19 C 8.188875 11.555012 12.284597 7.989974 9.143609 20 C 3.985441 7.619116 9.500136 4.767176 6.045199 21 C 4.700883 8.698783 10.849487 6.083541 7.030417 22 C 6.073393 9.922646 11.649557 6.968654 7.933032 23 C 6.759393 10.193000 11.238596 6.773086 7.976183 24 C 6.291684 9.294140 9.942403 5.621167 7.122015 25 C 4.977409 7.978134 9.001756 4.486723 6.107218 26 C 5.270904 2.370839 3.620097 2.358620 3.018027 27 C 6.426838 3.619339 2.345802 2.651701 3.659311 28 C 7.588975 4.071502 1.345110 4.034665 4.673407 29 C 7.831940 3.614321 2.348999 4.945557 5.146962 30 C 6.918254 2.344078 3.605030 4.794923 4.710620 31 C 5.604862 1.357647 4.059144 3.681562 3.682007 32 H 8.023414 6.928554 6.845238 4.787929 3.125689 33 H 6.819185 3.438956 5.032966 4.289851 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217461 35 H 2.844802 2.275913 6.218300 3.354301 4.120773 36 H 2.454510 7.238908 10.613588 6.056401 6.873043 37 H 4.424729 8.703135 11.371384 6.582768 7.281416 38 H 6.770795 10.780627 12.695119 7.988281 8.778779 39 H 7.115423 9.737781 9.787239 5.808005 7.447743 40 H 4.918459 7.365573 7.997112 3.640533 5.614204 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863665 4.503623 2.588884 5.988263 6.114436 43 H 7.352675 2.554187 4.505509 5.761391 5.438074 44 H 4.186785 2.294646 6.135008 3.358376 2.074482 45 H 3.531365 3.821051 6.767483 2.727196 2.041911 46 H 4.197095 4.643896 5.470876 2.616253 5.173630 47 H 3.436923 4.391510 6.571433 3.936280 5.960085 48 H 4.593325 3.476460 4.882470 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430684 6.419210 0.000000 9 N 9.138674 11.217036 7.629188 0.000000 10 C 1.317411 1.358429 5.721562 9.899899 0.000000 11 C 2.201082 1.318472 5.658724 11.301898 2.086848 12 C 2.437045 3.602312 3.365564 10.023482 3.474633 13 C 3.303870 4.414916 2.970346 10.007215 4.296103 14 C 4.611634 5.898670 2.477257 10.047361 5.729757 15 C 5.740772 6.933437 3.180365 10.373137 6.783887 16 C 4.716238 6.434488 1.300156 8.886156 5.985934 17 C 6.047327 8.056288 2.302716 7.749960 7.359893 18 C 5.244132 7.367374 1.381575 6.857869 6.545412 19 C 8.212067 10.349613 6.489084 1.157180 9.059074 20 C 5.617467 7.852281 2.467264 5.384278 6.834052 21 C 6.519705 8.768086 3.729684 4.825832 7.691250 22 C 7.235714 9.480779 4.874562 3.504870 8.297551 23 C 7.158537 9.363104 5.087010 2.591483 8.126902 24 C 6.343780 8.507806 4.253807 3.506637 7.315474 25 C 5.520870 7.713451 2.875409 4.828102 6.628063 26 C 4.036640 4.379921 4.430533 11.347600 4.669405 27 C 4.412750 4.486476 5.193970 11.529022 4.795579 28 C 5.497086 5.065814 6.539955 12.845628 5.645945 29 C 6.187002 5.527415 7.208931 13.926437 6.320126 30 C 5.925659 5.437291 6.684401 13.786370 6.224635 31 C 4.917539 4.882543 5.358350 12.561320 5.447602 32 H 2.097935 2.150607 6.340537 9.595762 1.080922 33 H 3.229944 2.145012 6.156726 12.250659 3.146001 34 H 3.225613 5.004231 1.936116 8.158030 4.360079 35 H 5.091038 6.137947 3.317047 10.938856 6.149104 36 H 6.920494 8.950662 3.344906 7.700854 8.217658 37 H 6.888279 9.090938 4.065644 5.629527 8.084760 38 H 8.062922 10.287546 5.831203 3.485584 9.092184 39 H 6.602384 8.653011 4.894027 3.488954 7.453254 40 H 5.116568 7.203857 2.530369 5.641518 6.201778 41 H 4.204297 4.547556 4.946234 10.732414 4.596308 42 H 7.133383 6.252669 8.281700 14.929388 7.144982 43 H 6.718433 6.108072 7.438955 14.691267 6.991568 44 H 3.263192 3.959249 4.078584 10.952983 4.120610 45 H 2.518840 4.181066 2.755398 9.197146 3.744998 46 H 5.634514 6.954937 3.005718 9.655962 6.660075 47 H 6.637032 7.922934 3.472510 10.548016 7.742517 48 H 6.093247 6.951984 4.187390 11.338404 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894686 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976360 2.526768 1.506824 2.481731 17 C 7.235587 4.807742 4.826262 3.916739 4.666111 18 C 6.679414 4.390979 4.277587 3.673322 4.351212 19 C 10.347868 8.952918 8.929083 8.921615 9.276508 20 C 7.381924 5.363308 5.288548 4.937795 5.488801 21 C 8.360733 6.397270 6.525894 6.143978 6.774989 22 C 9.232021 7.472154 7.590720 7.341203 7.891813 23 C 9.231192 7.661798 7.625739 7.539919 7.941498 24 C 8.353622 6.824181 6.600957 6.600313 6.883960 25 C 7.386267 5.631954 5.349003 5.240461 5.573509 26 C 3.311770 2.515201 1.525466 2.537184 2.999011 27 C 3.726365 3.582285 2.535855 3.621212 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654445 29 C 4.697800 5.074807 4.347838 5.118539 5.095035 30 C 4.370275 4.385466 3.844169 4.417122 4.637816 31 C 3.680512 3.103680 2.557369 3.122407 3.617491 32 H 3.130247 4.461069 5.222076 6.632732 7.633728 33 H 1.080404 2.863027 3.589624 4.877040 5.918835 34 H 4.372611 2.656767 1.930886 2.491874 3.088192 35 H 4.918773 2.740789 2.164121 1.091901 2.153851 36 H 8.159115 5.768794 5.885698 4.952570 5.662800 37 H 8.603321 6.548632 6.813792 6.306289 7.047974 38 H 10.065436 8.330716 8.550141 8.270626 8.869494 39 H 8.601492 7.280867 6.943107 7.076739 7.226817 40 H 6.842853 5.148948 4.636364 4.618218 4.802256 41 H 4.011860 3.827209 2.732014 3.865215 3.817208 42 H 5.528078 6.121651 5.430623 6.168657 6.058334 43 H 5.016713 5.061876 4.689567 5.088411 5.348849 44 H 2.727283 1.089852 2.184439 2.817560 4.228833 45 H 3.299551 1.089373 2.176967 2.735080 4.180679 46 H 6.067410 4.219744 2.781300 2.168488 1.091173 47 H 6.848253 4.712324 3.512175 2.172051 1.091955 48 H 5.883348 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541455 4.933470 3.763016 2.452833 2.418638 25 C 4.159883 3.753804 2.486928 3.718359 1.398057 26 C 3.869732 6.254626 5.764737 10.297678 6.772069 27 C 4.878536 7.245948 6.567124 10.543417 7.385570 28 C 6.128154 8.532916 7.915707 11.880055 8.763042 29 C 6.575904 8.988719 8.556738 12.921625 9.554522 30 C 5.869211 8.216298 7.963635 12.731321 9.095980 31 C 4.530112 6.858606 6.612028 11.486155 7.766589 32 H 6.769408 7.957522 7.055252 8.848987 7.132095 33 H 5.741947 7.651899 7.229658 11.266998 8.081224 34 H 2.453673 4.203965 3.189470 7.101996 3.792259 35 H 2.120112 4.265581 4.331561 9.799717 5.703172 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401299 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789727 6.929758 42 H 7.639266 10.054104 9.632433 13.940132 10.624545 43 H 6.509123 8.770627 8.658552 13.618188 9.865809 44 H 3.392222 5.164217 5.014743 9.866621 6.127693 45 H 2.565420 3.951438 3.545406 8.112946 4.480141 46 H 2.769609 4.794695 4.199916 8.596321 5.102752 47 H 2.685560 4.465646 4.390917 9.442409 5.585118 48 H 3.436812 5.699337 5.407596 10.257412 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036408 9.076684 9.033584 7.932791 6.724829 27 C 8.709876 9.618351 9.377322 8.163376 7.079399 28 C 10.090011 11.000058 10.736942 9.502258 8.441022 29 C 10.843800 11.852830 11.716170 10.536999 9.395258 30 C 10.318879 11.426602 11.451802 10.367495 9.138372 31 C 8.964750 10.095011 10.179229 9.145866 7.886336 32 H 7.897626 8.335347 8.060524 7.304362 6.809303 33 H 9.087479 10.043675 10.099981 9.205153 8.157519 34 H 5.115475 6.004645 5.847298 4.733865 3.548325 35 H 6.797517 8.066119 8.394968 7.543245 6.170640 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067208 8.694542 7.427788 6.444704 42 H 11.920676 12.919055 12.754177 11.554669 10.434257 43 H 11.041207 12.201036 12.310006 11.272541 10.010951 44 H 7.082602 8.235386 8.546617 7.776908 6.547519 45 H 5.411783 6.506788 6.803257 6.090279 4.907021 46 H 6.456045 7.444769 7.324447 6.170500 4.939495 47 H 6.779972 7.937458 8.092196 7.129663 5.816553 48 H 7.837405 8.941971 8.944477 7.836966 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640673 5.631275 6.456293 7.219579 7.227875 33 H 3.152505 3.658039 4.063081 4.065661 3.606337 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987513 5.043777 4.091855 36 H 7.308861 8.321404 9.603041 10.028555 9.212129 37 H 8.334641 9.148361 10.513988 11.153662 10.504661 38 H 10.052123 10.639400 12.022775 12.845451 12.372777 39 H 8.157771 8.204717 9.491518 10.619046 10.590740 40 H 5.910535 6.148725 7.488530 8.492641 8.328177 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980729 4.912109 4.966483 4.032640 45 H 3.460642 4.489143 5.708233 6.127472 5.420826 46 H 3.319629 3.649803 4.730404 5.436794 5.220575 47 H 4.009143 4.725437 5.636444 5.960556 5.409209 48 H 2.672753 3.194918 3.929405 4.240290 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486578 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990312 4.953306 0.000000 35 H 2.825544 7.126419 4.792955 3.492464 0.000000 36 H 7.857268 8.765733 8.580899 5.244062 5.209953 37 H 9.128963 8.358085 9.264621 5.643367 6.806761 38 H 11.025925 9.087167 10.880728 7.026864 8.932873 39 H 9.444505 7.352869 9.477973 5.018010 8.082226 40 H 7.134398 6.450997 7.574981 2.764744 5.631654 41 H 3.363251 5.289456 4.212922 3.180145 4.519880 42 H 3.383837 8.000940 4.830062 6.932881 6.050254 43 H 2.132238 8.015194 4.114568 6.555060 4.560109 44 H 2.794216 5.157317 2.689422 3.641584 2.568124 45 H 4.096460 4.594620 3.789562 2.556005 3.026357 46 H 4.243851 7.403127 6.244660 2.663189 3.059891 47 H 4.431886 8.588542 6.842331 3.894751 2.516294 48 H 3.073293 7.889842 5.746787 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822785 10.110555 7.366443 5.468143 42 H 11.089899 12.235977 13.916818 11.595882 9.511471 43 H 9.717334 11.142987 13.115250 11.548803 9.243338 44 H 6.059906 7.092758 9.040063 8.291426 6.109536 45 H 4.859924 5.513387 7.323182 6.660655 4.598757 46 H 5.802610 6.887151 8.469303 6.397188 4.059778 47 H 5.352935 6.961944 8.866379 7.548826 5.158641 48 H 6.692609 8.111356 9.929696 8.104573 5.718503 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965379 4.506817 0.000000 45 H 4.571993 7.185130 6.065811 1.770809 0.000000 46 H 3.491022 6.391103 6.054257 4.763600 4.407401 47 H 4.894163 6.874333 5.987934 4.915776 4.826607 48 H 3.557141 5.135883 4.550704 4.420698 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791427194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000026 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3353 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1507. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000000098 -0.000000171 2 9 0.000000267 0.000000597 0.000000296 3 9 0.000000230 0.000000683 0.000000127 4 8 0.000000095 0.000000111 -0.000000074 5 7 0.000000317 -0.000000460 0.000000156 6 7 0.000000022 0.000000189 0.000000642 7 7 0.000000762 -0.000000334 0.000000483 8 7 -0.000000159 -0.000000111 -0.000000179 9 7 -0.000000557 -0.000001232 -0.000000693 10 6 0.000000207 -0.000000258 0.000000481 11 6 0.000000025 0.000000401 0.000001179 12 6 0.000000181 -0.000000168 0.000000133 13 6 0.000000003 0.000000488 0.000000038 14 6 0.000000071 0.000000270 0.000000032 15 6 -0.000000053 0.000000472 -0.000000206 16 6 -0.000000031 -0.000000014 -0.000000046 17 6 -0.000000161 -0.000000243 -0.000000332 18 6 -0.000000102 -0.000000196 -0.000000294 19 6 -0.000000276 -0.000001207 -0.000000387 20 6 -0.000000195 -0.000000512 -0.000000334 21 6 -0.000000214 -0.000000651 -0.000000405 22 6 -0.000000241 -0.000000933 -0.000000479 23 6 -0.000000485 -0.000000830 -0.000000542 24 6 -0.000000379 -0.000000686 -0.000000427 25 6 -0.000000324 -0.000000537 -0.000000338 26 6 0.000000148 0.000000408 0.000000246 27 6 0.000000166 0.000000466 0.000000144 28 6 0.000000058 0.000000672 0.000000339 29 6 0.000000339 0.000000860 0.000000242 30 6 0.000000299 0.000000802 0.000000311 31 6 0.000000195 0.000000616 0.000000392 32 1 0.000000255 -0.000000390 0.000000556 33 1 0.000000294 0.000000303 0.000000522 34 1 -0.000000050 -0.000000087 0.000000010 35 1 0.000000019 0.000000445 -0.000000001 36 1 -0.000000195 -0.000000276 -0.000000263 37 1 -0.000000273 -0.000000625 -0.000000275 38 1 -0.000000339 -0.000001015 -0.000000416 39 1 -0.000000356 -0.000000733 -0.000000495 40 1 -0.000000233 -0.000000343 -0.000000389 41 1 0.000000064 0.000000363 0.000000032 42 1 0.000000287 0.000000995 0.000000374 43 1 0.000000323 0.000000947 0.000000402 44 1 0.000000240 0.000000257 0.000000316 45 1 0.000000187 -0.000000028 0.000000197 46 1 -0.000000167 0.000000368 -0.000000335 47 1 -0.000000170 0.000000451 -0.000000362 48 1 -0.000000037 0.000000608 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000427 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 0.000000059 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= -4.18D-11 DEPred=-3.04D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.30517310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.346509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927262 6.670276 2 9 0 -1.999783 10.813987 2.821644 3 9 0 2.357989 9.390874 -0.063532 4 8 0 1.085912 8.421959 4.459201 5 7 0 1.126915 11.192013 5.092792 6 7 0 2.131392 10.913708 5.954356 7 7 0 2.718907 12.602301 4.577003 8 7 0 -0.490006 7.382034 6.489533 9 7 0 3.765247 4.253754 11.995091 10 6 0 3.058259 11.782574 5.605699 11 6 0 1.499059 12.197941 4.282332 12 6 0 -0.103096 10.428072 5.111495 13 6 0 -0.055683 9.191852 4.174608 14 6 0 -1.349054 8.335755 4.370748 15 6 0 -1.361815 7.112866 3.442861 16 6 0 -1.474882 7.878243 5.800911 17 6 0 -2.192346 7.232034 8.032919 18 6 0 -0.872891 7.015629 7.765424 19 6 0 2.983651 4.723224 11.282511 20 6 0 0.122261 6.433585 8.683379 21 6 0 -0.113959 6.374942 10.060930 22 6 0 0.817849 5.813063 10.915499 23 6 0 2.013637 5.304232 10.400054 24 6 0 2.264815 5.365313 9.026987 25 6 0 1.323980 5.926362 8.180230 26 6 0 0.064275 9.651574 2.725018 27 6 0 1.173754 9.302386 1.959472 28 6 0 1.274972 9.743791 0.651902 29 6 0 0.308094 10.531842 0.054440 30 6 0 -0.803974 10.887746 0.806873 31 6 0 -0.902306 10.445330 2.112531 32 1 0 4.010758 11.832259 6.114295 33 1 0 0.857145 12.599582 3.511680 34 1 0 0.928656 7.988718 5.319975 35 1 0 -2.207873 8.968109 4.136642 36 1 0 -2.742470 7.007114 8.933757 37 1 0 -1.027066 6.786661 10.475323 38 1 0 0.628471 5.773542 11.981769 39 1 0 3.192746 4.971393 8.629080 40 1 0 1.513665 5.968923 7.114999 41 1 0 1.952164 8.688737 2.391541 42 1 0 0.426748 10.856160 -0.972139 43 1 0 -1.595482 11.502508 0.395464 44 1 0 -0.928335 11.083141 4.832849 45 1 0 -0.246559 10.104541 6.141776 46 1 0 -0.475968 6.499784 3.616248 47 1 0 -2.249460 6.504246 3.627344 48 1 0 -1.371534 7.421342 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651218 4.233782 4.797092 0.000000 5 N 5.475592 3.882945 5.598868 2.841887 0.000000 6 N 5.959720 5.185599 6.211710 3.088256 1.352301 7 N 7.659721 5.342789 5.654918 4.489523 2.188467 8 N 2.551626 5.245106 7.422208 2.772581 4.368210 9 N 9.343158 12.665874 13.182594 9.019002 10.136171 10 C 7.239524 5.854307 6.192802 4.061815 2.083728 11 C 6.630865 4.036191 5.244418 3.802633 1.344331 12 C 4.115607 2.998295 5.823540 2.421511 1.448062 13 C 4.044330 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875226 2.438096 3.848374 15 C 3.699390 3.806732 5.596522 2.956017 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272219 17 C 1.718857 6.326520 9.535128 4.993431 5.945021 18 C 2.540487 6.335485 8.796188 4.092160 5.346435 19 C 8.188875 11.555011 12.284588 7.989969 9.143594 20 C 3.985441 7.619116 9.500131 4.767172 6.045186 21 C 4.700883 8.698776 10.849474 6.083529 7.030386 22 C 6.073393 9.922640 11.649544 6.968642 7.933003 23 C 6.759393 10.192999 11.238588 6.773081 7.976168 24 C 6.291682 9.294145 9.942402 5.621171 7.122018 25 C 4.977407 7.978140 9.001757 4.486728 6.107224 26 C 5.270904 2.370839 3.620097 2.358620 3.018031 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588976 4.071502 1.345110 4.034664 4.673412 29 C 7.831941 3.614321 2.348999 4.945557 5.146969 30 C 6.918256 2.344078 3.605030 4.794922 4.710628 31 C 5.604863 1.357647 4.059144 3.681562 3.682015 32 H 8.023393 6.928566 6.845258 4.787923 3.125689 33 H 6.819191 3.438974 5.032940 4.289833 2.133997 34 H 4.132132 4.774889 5.743795 0.976401 3.217455 35 H 2.844802 2.275914 6.218302 3.354302 4.120774 36 H 2.454511 7.238908 10.613586 6.056397 6.873029 37 H 4.424730 8.703122 11.371367 6.582749 7.281373 38 H 6.770796 10.780617 12.695101 7.988265 8.778740 39 H 7.115421 9.737791 9.787243 5.808015 7.447758 40 H 4.918456 7.365586 7.997120 3.640551 5.614228 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863666 4.503623 2.588884 5.988263 6.114444 43 H 7.352677 2.554187 4.505509 5.761390 5.438083 44 H 4.186790 2.294644 6.135001 3.358376 2.074482 45 H 3.531354 3.821045 6.767485 2.727200 2.041910 46 H 4.197098 4.643895 5.470877 2.616256 5.173629 47 H 3.436927 4.391510 6.571437 3.936282 5.960085 48 H 4.593327 3.476458 4.882474 3.361005 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430672 6.419196 0.000000 9 N 9.138651 11.217000 7.629186 0.000000 10 C 1.317411 1.358429 5.721547 9.899863 0.000000 11 C 2.201082 1.318472 5.658716 11.301874 2.086848 12 C 2.437045 3.602312 3.365566 10.023481 3.474633 13 C 3.303874 4.414911 2.970346 10.007211 4.296103 14 C 4.611633 5.898667 2.477256 10.047359 5.729753 15 C 5.740775 6.933432 3.180363 10.373135 6.783885 16 C 4.716227 6.434481 1.300155 8.886154 5.985923 17 C 6.047302 8.056273 2.302716 7.749959 7.359868 18 C 5.244111 7.367356 1.381575 6.857868 6.545388 19 C 8.212044 10.349579 6.489083 1.157180 9.059038 20 C 5.617443 7.852257 2.467263 5.384278 6.834023 21 C 6.519658 8.768043 3.729681 4.825832 7.691197 22 C 7.235669 9.480733 4.874559 3.504870 8.297497 23 C 7.158513 9.363073 5.087009 2.591483 8.126868 24 C 6.343781 8.507794 4.253807 3.506637 7.315463 25 C 5.520873 7.713444 2.875410 4.828102 6.628057 26 C 4.036654 4.379922 4.430532 11.347595 4.669414 27 C 4.412768 4.486470 5.193968 11.529014 4.795588 28 C 5.497106 5.065812 6.539953 12.845619 5.645959 29 C 6.187022 5.527423 7.208930 13.926430 6.320144 30 C 5.925675 5.437304 6.684401 13.786365 6.224652 31 C 4.917552 4.882554 5.358350 12.561316 5.447616 32 H 2.097936 2.150607 6.340519 9.595716 1.080922 33 H 3.229944 2.145013 6.156722 12.250639 3.146001 34 H 3.225613 5.004214 1.936113 8.158025 4.360068 35 H 5.091036 6.137950 3.317047 10.938854 6.149104 36 H 6.920465 8.950646 3.344905 7.700853 8.217630 37 H 6.888215 9.090883 4.065639 5.629527 8.084692 38 H 8.062865 10.287489 5.831200 3.485584 9.092117 39 H 6.602403 8.653011 4.894028 3.488954 7.453261 40 H 5.116597 7.203869 2.530373 5.641518 6.201797 41 H 4.204315 4.547541 4.946231 10.732405 4.596312 42 H 7.133404 6.252678 8.281699 14.929380 7.145002 43 H 6.718449 6.108091 7.438956 14.691263 6.991588 44 H 3.263190 3.959252 4.078593 10.952988 4.120611 45 H 2.518835 4.181066 2.755402 9.197151 3.744996 46 H 5.634518 6.954926 3.005716 9.655960 6.660071 47 H 6.637032 7.922929 3.472509 10.548014 7.742513 48 H 6.093255 6.951983 4.187389 11.338401 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386059 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459871 2.976360 2.526768 1.506824 2.481731 17 C 7.235579 4.807738 4.826259 3.916738 4.666113 18 C 6.679403 4.390978 4.277585 3.673321 4.351212 19 C 10.347845 8.952917 8.929080 8.921613 9.276506 20 C 7.381909 5.363307 5.288546 4.937794 5.488800 21 C 8.360701 6.397256 6.525884 6.143974 6.774991 22 C 9.231988 7.472142 7.590710 7.341199 7.891814 23 C 9.231171 7.661797 7.625736 7.539917 7.941496 24 C 8.353618 6.824193 6.600962 6.600313 6.883956 25 C 7.386268 5.631968 5.349010 5.240462 5.573504 26 C 3.311770 2.515201 1.525465 2.537184 2.999012 27 C 3.726358 3.582284 2.535855 3.621213 3.663817 28 C 4.387835 4.717551 3.805882 4.764231 4.654447 29 C 4.697803 5.074805 4.347838 5.118540 5.095036 30 C 4.370285 4.385465 3.844169 4.417123 4.637817 31 C 3.680521 3.103678 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222076 6.632728 7.633726 33 H 1.080404 2.863027 3.589617 4.877042 5.918832 34 H 4.372599 2.656769 1.930886 2.491873 3.088192 35 H 4.918778 2.740787 2.164121 1.091901 2.153851 36 H 8.159106 5.768790 5.885695 4.952570 5.662802 37 H 8.603277 6.548606 6.813775 6.306283 7.047977 38 H 10.065394 8.330696 8.550127 8.270622 8.869496 39 H 8.601499 7.280887 6.943118 7.076741 7.226811 40 H 6.842870 5.148975 4.636380 4.618221 4.802248 41 H 4.011846 3.827208 2.732014 3.865216 3.817211 42 H 5.528082 6.121650 5.430623 6.168659 6.058336 43 H 5.016728 5.061875 4.689567 5.088412 5.348850 44 H 2.727285 1.089852 2.184439 2.817565 4.228836 45 H 3.299551 1.089373 2.176967 2.735076 4.180677 46 H 6.067404 4.219744 2.781301 2.168487 1.091173 47 H 6.848253 4.712324 3.512176 2.172051 1.091955 48 H 5.883348 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027726 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771967 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933468 3.763015 2.452833 2.418638 25 C 4.159883 3.753802 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297673 6.772066 27 C 4.878536 7.245947 6.567121 10.543410 7.385565 28 C 6.128154 8.532915 7.915705 11.880048 8.763038 29 C 6.575905 8.988719 8.556737 12.921619 9.554519 30 C 5.869212 8.216298 7.963634 12.731317 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769394 7.957492 7.055223 8.848942 7.132059 33 H 5.741948 7.651900 7.229653 11.266980 8.081215 34 H 2.453671 4.203961 3.189466 7.101992 3.792255 35 H 2.120112 4.265580 4.331560 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821018 2.742548 2.723922 4.582049 2.157934 38 H 6.859800 5.067309 4.644829 2.671891 3.401659 39 H 6.183451 5.870700 4.631868 2.673202 3.401298 40 H 3.782029 4.021510 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297526 9.789719 6.929753 42 H 7.639267 10.054104 9.632431 13.940125 10.624542 43 H 6.509125 8.770628 8.658552 13.618184 9.865807 44 H 3.392230 5.164223 5.014750 9.866626 6.127699 45 H 2.565417 3.951430 3.545405 8.112951 4.480144 46 H 2.769609 4.794697 4.199916 8.596319 5.102751 47 H 2.685560 4.465649 4.390918 9.442408 5.585118 48 H 3.436812 5.699339 5.407595 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036397 9.076674 9.033580 7.932794 6.724834 27 C 8.709865 9.618339 9.377316 8.163377 7.079402 28 C 10.089999 11.000046 10.736935 9.502258 8.441024 29 C 10.843790 11.852819 11.716164 10.537001 9.395261 30 C 10.318870 11.426593 11.451798 10.367498 9.138376 31 C 8.964741 10.095002 10.179226 9.145869 7.886342 32 H 7.897564 8.335283 8.060481 7.304347 6.809293 33 H 9.087455 10.043650 10.099965 9.205151 8.157521 34 H 5.115463 6.004635 5.847294 4.733869 3.548330 35 H 6.797513 8.066115 8.394967 7.543246 6.170642 36 H 2.929033 4.246049 5.260265 5.270399 4.274558 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272969 9.067195 8.694534 7.427788 6.444707 42 H 11.920666 12.919045 12.754171 11.554670 10.434260 43 H 11.041199 12.201028 12.310003 11.272544 10.010956 44 H 7.082596 8.235381 8.546622 7.776925 6.547537 45 H 5.411769 6.506779 6.803262 6.090298 4.907042 46 H 6.456048 7.444770 7.324445 6.170495 4.939489 47 H 6.779978 7.937463 8.092195 7.129656 5.816545 48 H 7.837405 8.941971 8.944475 7.836962 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640684 5.631287 6.456312 7.219601 7.227896 33 H 3.152496 3.658018 4.063060 4.065651 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987515 5.043780 4.091858 36 H 7.308860 8.321402 9.603040 10.028556 9.212129 37 H 8.334625 9.148343 10.513972 11.153646 10.504646 38 H 10.052108 10.639385 12.022759 12.845436 12.372764 39 H 8.157779 8.204724 9.491523 10.619052 10.590747 40 H 5.910548 6.148737 7.488540 8.492651 8.328188 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032633 45 H 3.460641 4.489144 5.708233 6.127470 5.420823 46 H 3.319629 3.649804 4.730405 5.436794 5.220574 47 H 4.009144 4.725440 5.636447 5.960559 5.409211 48 H 2.672755 3.194922 3.929409 4.240292 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990301 4.953293 0.000000 35 H 2.825546 7.126418 4.792964 3.492463 0.000000 36 H 7.857268 8.765699 8.580900 5.244057 5.209954 37 H 9.128949 8.358007 9.264589 5.643350 6.806754 38 H 11.025912 9.087088 10.880695 7.026849 8.932868 39 H 9.444513 7.352874 9.477978 5.018020 8.082229 40 H 7.134410 6.451014 7.574995 2.764763 5.631658 41 H 3.363251 5.289464 4.212895 3.180145 4.519881 42 H 3.383837 8.000965 4.830051 6.932881 6.050256 43 H 2.132238 8.015216 4.114578 6.555060 4.560111 44 H 2.794210 5.157317 2.689427 3.641587 2.568127 45 H 4.096457 4.594618 3.789565 2.556012 3.026350 46 H 4.243850 7.403123 6.244651 2.663189 3.059891 47 H 4.431887 8.588537 6.842331 3.894750 2.516294 48 H 3.073293 7.889846 5.746784 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316816 0.000000 38 H 4.709068 2.456948 0.000000 39 H 6.282021 4.950821 4.296449 0.000000 40 H 4.743460 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822767 10.110539 7.366449 5.468155 42 H 11.089900 12.235962 13.916804 11.595888 9.511481 43 H 9.717335 11.142974 13.115239 11.548810 9.243349 44 H 6.059912 7.092742 9.040052 8.291449 6.109565 45 H 4.859916 5.513360 7.323165 6.660683 4.598792 46 H 5.802613 6.887155 8.469306 6.397180 4.059767 47 H 5.352939 6.961955 8.866387 7.548815 5.158626 48 H 6.692611 8.111357 9.929697 8.104568 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965371 4.506810 0.000000 45 H 4.571996 7.185128 6.065807 1.770810 0.000000 46 H 3.491024 6.391104 6.054256 4.763603 4.407402 47 H 4.894165 6.874336 5.987935 4.915780 4.826604 48 H 3.557145 5.135886 4.550704 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796730611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000018 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 79. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000099 0.000000059 -0.000000140 2 9 0.000000229 0.000000602 0.000000327 3 9 0.000000141 0.000000691 0.000000195 4 8 -0.000000040 0.000000057 0.000000036 5 7 0.000000075 0.000000537 0.000000760 6 7 0.000000455 -0.000000784 0.000000006 7 7 -0.000000075 0.000000342 0.000001009 8 7 -0.000000071 -0.000000052 -0.000000148 9 7 -0.000000527 -0.000001268 -0.000000632 10 6 0.000000263 -0.000000251 0.000000621 11 6 0.000000630 -0.000000356 -0.000000014 12 6 0.000000098 0.000000260 0.000000435 13 6 0.000000175 0.000000150 0.000000123 14 6 -0.000000039 0.000000323 -0.000000123 15 6 -0.000000069 0.000000450 -0.000000282 16 6 -0.000000040 0.000000144 -0.000000165 17 6 -0.000000125 -0.000000177 -0.000000208 18 6 -0.000000191 -0.000000313 -0.000000236 19 6 -0.000000169 -0.000001268 -0.000000324 20 6 -0.000000247 -0.000000473 -0.000000327 21 6 -0.000000316 -0.000000713 -0.000000397 22 6 -0.000000565 -0.000000828 -0.000000328 23 6 -0.000000376 -0.000000884 -0.000000524 24 6 -0.000000249 -0.000000662 -0.000000642 25 6 -0.000000309 -0.000000398 -0.000000401 26 6 0.000000129 0.000000482 0.000000133 27 6 0.000000111 0.000000468 0.000000131 28 6 0.000000267 0.000000654 0.000000133 29 6 0.000000216 0.000000834 0.000000354 30 6 0.000000272 0.000000818 0.000000369 31 6 0.000000236 0.000000630 0.000000209 32 1 0.000000276 -0.000000412 0.000000606 33 1 0.000000402 0.000000239 0.000000732 34 1 -0.000000033 0.000000010 -0.000000111 35 1 0.000000076 0.000000413 0.000000021 36 1 -0.000000188 -0.000000299 -0.000000313 37 1 -0.000000225 -0.000000743 -0.000000310 38 1 -0.000000357 -0.000001110 -0.000000393 39 1 -0.000000291 -0.000000688 -0.000000477 40 1 -0.000000215 -0.000000312 -0.000000346 41 1 0.000000074 0.000000331 0.000000066 42 1 0.000000324 0.000000985 0.000000354 43 1 0.000000353 0.000000943 0.000000440 44 1 0.000000211 0.000000171 0.000000391 45 1 0.000000068 -0.000000084 0.000000271 46 1 -0.000000113 0.000000346 -0.000000323 47 1 -0.000000120 0.000000518 -0.000000355 48 1 -0.000000031 0.000000622 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000111 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 5.64D-11 DEPred=-1.35D-11 R=-4.19D+00 Trust test=-4.19D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.21325586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 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2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A77 2.12280 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12552 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.010270D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927258 6.670275 2 9 0 -1.999761 10.814010 2.821668 3 9 0 2.357965 9.390842 -0.063552 4 8 0 1.085917 8.421937 4.459192 5 7 0 1.126943 11.192013 5.092767 6 7 0 2.131467 10.913686 5.954268 7 7 0 2.718887 12.602349 4.576960 8 7 0 -0.490004 7.382042 6.489545 9 7 0 3.765225 4.253751 11.995120 10 6 0 3.058302 11.782583 5.605605 11 6 0 1.499034 12.197975 4.282325 12 6 0 -0.103061 10.428062 5.111504 13 6 0 -0.055671 9.191846 4.174611 14 6 0 -1.349049 8.335762 4.370756 15 6 0 -1.361826 7.112874 3.442868 16 6 0 -1.474879 7.878250 5.800919 17 6 0 -2.192353 7.232026 8.032919 18 6 0 -0.872895 7.015627 7.765431 19 6 0 2.983633 4.723221 11.282535 20 6 0 0.122253 6.433583 8.683390 21 6 0 -0.114013 6.374854 10.060930 22 6 0 0.817791 5.812975 10.915503 23 6 0 2.013623 5.304230 10.400074 24 6 0 2.264847 5.365396 9.027019 25 6 0 1.324015 5.926444 8.180258 26 6 0 0.064281 9.651571 2.725021 27 6 0 1.173749 9.302369 1.959465 28 6 0 1.274960 9.743773 0.651893 29 6 0 0.308085 10.531836 0.054441 30 6 0 -0.803971 10.887755 0.806885 31 6 0 -0.902295 10.445339 2.112544 32 1 0 4.010824 11.832263 6.114158 33 1 0 0.857077 12.599637 3.511720 34 1 0 0.928666 7.988704 5.319971 35 1 0 -2.207862 8.968126 4.136653 36 1 0 -2.742484 7.007102 8.933752 37 1 0 -1.027156 6.786503 10.475314 38 1 0 0.628375 5.773386 11.981764 39 1 0 3.192812 4.971544 8.629124 40 1 0 1.513736 5.969069 7.115036 41 1 0 1.952155 8.688710 2.391526 42 1 0 0.426734 10.856152 -0.972139 43 1 0 -1.595475 11.502527 0.395484 44 1 0 -0.928312 11.083127 4.832884 45 1 0 -0.246495 10.104524 6.141788 46 1 0 -0.475985 6.499782 3.616253 47 1 0 -2.249478 6.504264 3.627354 48 1 0 -1.371545 7.421351 2.396182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714309 5.416611 0.000000 4 O 4.651226 4.233782 4.797092 0.000000 5 N 5.475623 3.882918 5.598862 2.841905 0.000000 6 N 5.959787 5.185572 6.211643 3.088242 1.352301 7 N 7.659750 5.342737 5.654943 4.489577 2.188467 8 N 2.551626 5.245101 7.422215 2.772587 4.368224 9 N 9.343160 12.665871 13.182627 9.019017 10.136197 10 C 7.239582 5.854266 6.192757 4.061836 2.083728 11 C 6.630876 4.036142 5.244464 3.802685 1.344332 12 C 4.115625 2.998295 5.823545 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994130 5.875221 2.438095 3.848377 15 C 3.699376 3.806739 5.596514 2.956012 5.055246 16 C 1.735502 4.215463 7.167331 2.941683 4.272233 17 C 1.718857 6.326519 9.535130 4.993442 5.945058 18 C 2.540488 6.335482 8.796196 4.092171 5.346465 19 C 8.188877 11.555007 12.284618 7.989983 9.143620 20 C 3.985441 7.619112 9.500146 4.767184 6.045216 21 C 4.700880 8.698797 10.849515 6.083571 7.030479 22 C 6.073390 9.922656 11.649588 6.968681 7.933087 23 C 6.759395 10.192996 11.238613 6.773094 7.976195 24 C 6.291687 9.294119 9.942402 5.621153 7.121982 25 C 4.977413 7.978112 9.001750 4.486703 6.107180 26 C 5.270906 2.370839 3.620097 2.358620 3.018018 27 C 6.426838 3.619339 2.345802 2.651700 3.659307 28 C 7.588973 4.071502 1.345110 4.034665 4.673400 29 C 7.831936 3.614321 2.348999 4.945557 5.146949 30 C 6.918251 2.344078 3.605030 4.794923 4.710603 31 C 5.604862 1.357648 4.059144 3.681562 3.681991 32 H 8.023465 6.928524 6.845186 4.787935 3.125689 33 H 6.819175 3.438918 5.033051 4.289901 2.133997 34 H 4.132143 4.774888 5.743796 0.976400 3.217471 35 H 2.844801 2.275914 6.218294 3.354301 4.120771 36 H 2.454508 7.238906 10.613589 6.056410 6.873071 37 H 4.424724 8.703164 11.371425 6.582813 7.281515 38 H 6.770791 10.780647 12.695160 7.988319 8.778859 39 H 7.115428 9.737750 9.787225 5.807973 7.447676 40 H 4.918466 7.365536 7.997085 3.640480 5.614118 41 H 6.570814 4.507722 2.585552 2.257605 3.774149 42 H 8.863660 4.503623 2.588884 5.988263 6.114424 43 H 7.352672 2.554187 4.505509 5.761391 5.438055 44 H 4.186778 2.294649 6.135025 3.358377 2.074480 45 H 3.531395 3.821061 6.767480 2.727187 2.041913 46 H 4.197084 4.643902 5.470874 2.616250 5.173635 47 H 3.436906 4.391515 6.571426 3.936278 5.960087 48 H 4.593315 3.476468 4.882461 3.360997 5.266109 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430704 6.419233 0.000000 9 N 9.138697 11.217086 7.629190 0.000000 10 C 1.317411 1.358429 5.721589 9.899948 0.000000 11 C 2.201082 1.318472 5.658737 11.301926 2.086848 12 C 2.437047 3.602312 3.365554 10.023468 3.474634 13 C 3.303859 4.414927 2.970346 10.007217 4.296102 14 C 4.611636 5.898676 2.477258 10.047365 5.729762 15 C 5.740766 6.933449 3.180371 10.373150 6.783889 16 C 4.716260 6.434504 1.300155 8.886158 5.985957 17 C 6.047382 8.056320 2.302716 7.749961 7.359946 18 C 5.244174 7.367408 1.381576 6.857870 6.545459 19 C 8.212093 10.349661 6.489087 1.157180 9.059123 20 C 5.617505 7.852321 2.467264 5.384279 6.834102 21 C 6.519804 8.768177 3.729690 4.825832 7.691361 22 C 7.235803 9.480869 4.874567 3.504871 8.297658 23 C 7.158566 9.363150 5.087012 2.591484 8.126952 24 C 6.343745 8.507800 4.253803 3.506638 7.315459 25 C 5.520832 7.713438 2.875403 4.828103 6.628043 26 C 4.036610 4.379920 4.430534 11.347606 4.669383 27 C 4.412711 4.486491 5.193973 11.529036 4.795554 28 C 5.497043 5.065820 6.539958 12.845644 5.645912 29 C 6.186961 5.527401 7.208932 13.926449 6.320085 30 C 5.925624 5.437262 6.684401 13.786376 6.224595 31 C 4.917510 4.882519 5.358349 12.561322 5.447570 32 H 2.097935 2.150607 6.340570 9.595826 1.080922 33 H 3.229944 2.145012 6.156733 12.250682 3.146001 34 H 3.225613 5.004265 1.936122 8.158037 4.360098 35 H 5.091041 6.137940 3.317046 10.938857 6.149104 36 H 6.920557 8.950698 3.344906 7.700856 8.217719 37 H 6.888424 9.091065 4.065655 5.629525 8.084914 38 H 8.063043 10.287667 5.831210 3.485584 9.092326 39 H 6.602299 8.652966 4.894021 3.488956 7.453189 40 H 5.116464 7.203792 2.530358 5.641519 6.201694 41 H 4.204260 4.547589 4.946239 10.732432 4.596294 42 H 7.133340 6.252653 8.281701 14.929402 7.144938 43 H 6.718400 6.108032 7.438954 14.691270 6.991525 44 H 3.263197 3.959241 4.078561 10.952958 4.120610 45 H 2.518851 4.181065 2.755383 9.197116 3.745004 46 H 5.634507 6.954961 3.005726 9.655979 6.660082 47 H 6.637033 7.922943 3.472518 10.548032 7.742523 48 H 6.093231 6.951989 4.187396 11.338418 6.996019 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386078 1.551852 0.000000 14 C 4.799592 2.545370 1.563387 0.000000 15 C 5.894698 3.919095 2.561955 1.535120 0.000000 16 C 5.459882 2.976359 2.526769 1.506824 2.481731 17 C 7.235603 4.807749 4.826266 3.916738 4.666105 18 C 6.679432 4.390977 4.277590 3.673323 4.351213 19 C 10.347895 8.952905 8.929085 8.921619 9.276520 20 C 7.381945 5.363301 5.288550 4.937796 5.488806 21 C 8.360797 6.397298 6.525917 6.143985 6.774987 22 C 9.232083 7.472175 7.590739 7.341210 7.891814 23 C 9.231217 7.661786 7.625741 7.539922 7.941509 24 C 8.353606 6.824136 6.600938 6.600311 6.883980 25 C 7.386245 5.631905 5.348980 5.240457 5.573528 26 C 3.311780 2.515202 1.525466 2.537183 2.999012 27 C 3.726396 3.582287 2.535855 3.621210 3.663812 28 C 4.387865 4.717555 3.805883 4.764227 4.654441 29 C 4.697806 5.074810 4.347837 5.118536 5.095032 30 C 4.370262 4.385469 3.844169 4.417120 4.637816 31 C 3.680498 3.103681 2.557369 3.122407 3.617493 32 H 3.130247 4.461070 5.222071 6.632738 7.633727 33 H 1.080404 2.863025 3.589648 4.877044 5.918855 34 H 4.372641 2.656762 1.930885 2.491876 3.088195 35 H 4.918763 2.740791 2.164121 1.091901 2.153851 36 H 8.159130 5.768804 5.885703 4.952569 5.662792 37 H 8.603416 6.548691 6.813832 6.306302 7.047965 38 H 10.065523 8.330754 8.550171 8.270636 8.869490 39 H 8.601445 7.280798 6.943074 7.076734 7.226843 40 H 6.842787 5.148863 4.636316 4.618209 4.802288 41 H 4.011905 3.827210 2.732014 3.865213 3.817204 42 H 5.528084 6.121655 5.430623 6.168654 6.058331 43 H 5.016689 5.061879 4.689567 5.088409 5.348850 44 H 2.727272 1.089852 2.184439 2.817551 4.228828 45 H 3.299547 1.089373 2.176966 2.735086 4.180682 46 H 6.067434 4.219743 2.781301 2.168488 1.091173 47 H 6.848261 4.712324 3.512175 2.172051 1.091955 48 H 5.883357 4.245272 2.833546 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738259 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718034 3.027717 2.501161 3.716937 1.398887 22 C 5.973329 4.402722 3.771968 2.452172 2.418936 23 C 6.320399 5.197120 4.266405 1.434304 2.792798 24 C 5.541453 4.933475 3.763016 2.452834 2.418638 25 C 4.159880 3.753811 2.486929 3.718360 1.398057 26 C 3.869732 6.254628 5.764740 10.297684 6.772073 27 C 4.878536 7.245951 6.567129 10.543430 7.385577 28 C 6.128153 8.532917 7.915712 11.880070 8.763050 29 C 6.575902 8.988718 8.556740 12.921635 9.554526 30 C 5.869209 8.216296 7.963635 12.731326 9.095981 31 C 4.530111 6.858606 6.612029 11.486157 7.766589 32 H 6.769436 7.957590 7.055310 8.849052 7.132158 33 H 5.741946 7.651896 7.229663 11.267020 8.081235 34 H 2.453678 4.203975 3.189479 7.102003 3.792268 35 H 2.120112 4.265580 4.331561 9.799718 5.703171 36 H 3.490038 1.079229 2.204634 6.597068 2.932290 37 H 4.821030 2.742530 2.723923 4.582048 2.157935 38 H 6.859808 5.067299 4.644829 2.671892 3.401659 39 H 6.183447 5.870711 4.631870 2.673203 3.401299 40 H 3.782023 4.021526 2.685946 4.591381 2.147494 41 H 4.901568 7.150118 6.297537 9.789744 6.929768 42 H 7.639264 10.054102 9.632435 13.940144 10.624550 43 H 6.509121 8.770624 8.658551 13.618190 9.865808 44 H 3.392206 5.164204 5.014724 9.866596 6.127670 45 H 2.565426 3.951454 3.545402 8.112917 4.480126 46 H 2.769609 4.794689 4.199918 8.596337 5.102759 47 H 2.685560 4.465636 4.390918 9.442424 5.585124 48 H 3.436812 5.699331 5.407597 10.257425 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036430 9.076705 9.033589 7.932777 6.724812 27 C 8.709903 9.618378 9.377334 8.163368 7.079387 28 C 10.090036 11.000085 10.736955 9.502252 8.441012 29 C 10.843822 11.852852 11.716179 10.536991 9.395246 30 C 10.318898 11.426620 11.451806 10.367482 9.138356 31 C 8.964768 10.095027 10.179230 9.145850 7.886318 32 H 7.897759 8.335478 8.060589 7.304353 6.809288 33 H 9.087523 10.043720 10.099999 9.205139 8.157498 34 H 5.115504 6.004670 5.847306 4.733850 3.548304 35 H 6.797523 8.066124 8.394969 7.543240 6.170634 36 H 2.929015 4.246038 5.260269 5.270414 4.274575 37 H 1.083974 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273012 9.067238 8.694557 7.427783 6.444695 42 H 11.920698 12.919078 12.754187 11.554662 10.434247 43 H 11.041223 12.201051 12.310008 11.272527 10.010935 44 H 7.082611 8.235388 8.546592 7.776855 6.547462 45 H 5.411808 6.506800 6.803231 6.090216 4.906955 46 H 6.456043 7.444771 7.324461 6.170525 4.939520 47 H 6.779960 7.937451 8.092209 7.129694 5.816585 48 H 7.837404 8.941974 8.944487 7.836983 6.554108 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640644 5.631237 6.456244 7.219526 7.227827 33 H 3.152541 3.658108 4.063151 4.065707 3.606349 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760877 4.035736 4.987508 5.043772 4.091851 36 H 7.308864 8.321407 9.603042 10.028554 9.212126 37 H 8.334679 9.148401 10.514028 11.153698 10.504694 38 H 10.052154 10.639437 12.022812 12.845484 12.372805 39 H 8.157744 8.204695 9.491498 10.619025 10.590715 40 H 5.910496 6.148691 7.488500 8.492611 8.328145 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734535 3.980741 4.912124 4.966500 4.032654 45 H 3.460642 4.489139 5.708232 6.127474 5.420832 46 H 3.319632 3.649803 4.730404 5.436794 5.220577 47 H 4.009143 4.725434 5.636439 5.960551 5.409207 48 H 2.672753 3.194913 3.929399 4.240286 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486540 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435657 4.990328 4.953342 0.000000 35 H 2.825541 7.126420 4.792939 3.492465 0.000000 36 H 7.857267 8.765812 8.580892 5.244073 5.209951 37 H 9.128997 8.358266 9.264690 5.643411 6.806773 38 H 11.025951 9.087340 10.880792 7.026898 8.932881 39 H 9.444477 7.352800 9.477937 5.017979 8.082217 40 H 7.134362 6.450911 7.574927 2.764687 5.631643 41 H 3.363251 5.289427 4.213002 3.180146 4.519876 42 H 3.383837 8.000881 4.830106 6.932881 6.050248 43 H 2.132238 8.015144 4.114558 6.555059 4.560105 44 H 2.794227 5.157318 2.689404 3.641575 2.568115 45 H 4.096466 4.594628 3.789553 2.555989 3.026372 46 H 4.243855 7.403131 6.244695 2.663192 3.059891 47 H 4.431887 8.588547 6.842341 3.894754 2.516293 48 H 3.073296 7.889828 5.746810 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316771 0.000000 38 H 4.709047 2.456945 0.000000 39 H 6.282041 4.950820 4.296450 0.000000 40 H 4.743485 4.291363 4.950474 2.471197 0.000000 41 H 8.226066 8.822828 10.110596 7.366422 5.468108 42 H 11.089897 12.236013 13.916852 11.595864 9.511444 43 H 9.717330 11.143017 13.115275 11.548777 9.243307 44 H 6.059894 7.092796 9.040083 8.291354 6.109452 45 H 4.859943 5.513451 7.323215 6.660567 4.598653 46 H 5.802602 6.887141 8.469299 6.397223 4.059819 47 H 5.352922 6.961917 8.866363 7.548871 5.158696 48 H 6.692601 8.111351 9.929695 8.104596 5.718528 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471080 5.965397 4.506831 0.000000 45 H 4.571986 7.185133 6.065819 1.770809 0.000000 46 H 3.491021 6.391103 6.054260 4.763596 4.407398 47 H 4.894159 6.874327 5.987932 4.915767 4.826613 48 H 3.557133 5.135878 4.550706 4.420698 4.742859 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303116 0.0724357 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784149511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000050 -0.000017 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000070 -0.000000178 2 9 0.000000309 0.000000574 0.000000279 3 9 0.000000257 0.000000688 0.000000107 4 8 0.000000088 0.000000035 -0.000000026 5 7 0.000000624 -0.000000393 -0.000000248 6 7 -0.000000082 0.000000379 0.000001041 7 7 0.000000649 -0.000000529 0.000000011 8 7 -0.000000209 -0.000000048 -0.000000232 9 7 -0.000000532 -0.000001235 -0.000000682 10 6 0.000000134 -0.000000426 0.000000607 11 6 -0.000000104 0.000000690 0.000001538 12 6 0.000000223 -0.000000386 0.000000096 13 6 -0.000000089 0.000000504 0.000000012 14 6 0.000000107 0.000000237 0.000000058 15 6 -0.000000059 0.000000542 -0.000000158 16 6 0.000000042 -0.000000040 -0.000000074 17 6 -0.000000322 -0.000000263 -0.000000286 18 6 -0.000000058 -0.000000170 -0.000000384 19 6 -0.000000405 -0.000001136 -0.000000506 20 6 -0.000000201 -0.000000542 -0.000000188 21 6 -0.000000227 -0.000000610 -0.000000407 22 6 -0.000000102 -0.000000971 -0.000000531 23 6 -0.000000463 -0.000000842 -0.000000494 24 6 -0.000000382 -0.000000722 -0.000000312 25 6 -0.000000292 -0.000000610 -0.000000384 26 6 0.000000103 0.000000416 0.000000263 27 6 0.000000233 0.000000439 0.000000090 28 6 0.000000019 0.000000668 0.000000406 29 6 0.000000342 0.000000899 0.000000198 30 6 0.000000319 0.000000785 0.000000335 31 6 0.000000125 0.000000646 0.000000407 32 1 0.000000296 -0.000000367 0.000000561 33 1 0.000000380 0.000000273 0.000000590 34 1 -0.000000051 -0.000000050 -0.000000024 35 1 0.000000020 0.000000469 -0.000000014 36 1 -0.000000158 -0.000000293 -0.000000250 37 1 -0.000000256 -0.000000607 -0.000000289 38 1 -0.000000327 -0.000001004 -0.000000416 39 1 -0.000000371 -0.000000738 -0.000000490 40 1 -0.000000249 -0.000000342 -0.000000415 41 1 0.000000057 0.000000372 0.000000022 42 1 0.000000281 0.000000996 0.000000385 43 1 0.000000326 0.000000944 0.000000407 44 1 0.000000227 0.000000302 0.000000271 45 1 0.000000170 -0.000000009 0.000000236 46 1 -0.000000165 0.000000363 -0.000000346 47 1 -0.000000168 0.000000440 -0.000000368 48 1 -0.000000030 0.000000599 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001538 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000101 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= 4.55D-12 DEPred=-1.01D-10 R=-4.50D-02 Trust test=-4.50D-02 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.63316388D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57075 0.42925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 -0.00000 0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 -0.00000 0.00000 0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91602 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 -0.00000 0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 -0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A43 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 -0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10777 A52 2.09761 0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 -0.00000 0.00000 2.07767 A54 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 -0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 -0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.250649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927253 6.670273 2 9 0 -1.999769 10.814003 2.821659 3 9 0 2.357973 9.390854 -0.063544 4 8 0 1.085914 8.421944 4.459195 5 7 0 1.126933 11.192011 5.092779 6 7 0 2.131435 10.913692 5.954308 7 7 0 2.718900 12.602322 4.576979 8 7 0 -0.490006 7.382040 6.489540 9 7 0 3.765237 4.253761 11.995110 10 6 0 3.058286 11.782573 5.605646 11 6 0 1.499047 12.197959 4.282331 12 6 0 -0.103075 10.428065 5.111501 13 6 0 -0.055677 9.191848 4.174609 14 6 0 -1.349053 8.335760 4.370752 15 6 0 -1.361825 7.112872 3.442864 16 6 0 -1.474881 7.878246 5.800915 17 6 0 -2.192352 7.232023 8.032916 18 6 0 -0.872894 7.015626 7.765427 19 6 0 2.983643 4.723229 11.282526 20 6 0 0.122257 6.433584 8.683385 21 6 0 -0.113991 6.374890 10.060929 22 6 0 0.817815 5.813012 10.915501 23 6 0 2.013630 5.304236 10.400066 24 6 0 2.264836 5.365368 9.027007 25 6 0 1.324003 5.926415 8.180247 26 6 0 0.064278 9.651572 2.725020 27 6 0 1.173750 9.302375 1.959467 28 6 0 1.274964 9.743780 0.651896 29 6 0 0.308088 10.531840 0.054441 30 6 0 -0.803972 10.887753 0.806881 31 6 0 -0.902299 10.445336 2.112539 32 1 0 4.010799 11.832253 6.114216 33 1 0 0.857109 12.599613 3.511706 34 1 0 0.928660 7.988709 5.319972 35 1 0 -2.207868 8.968121 4.136650 36 1 0 -2.742480 7.007099 8.933751 37 1 0 -1.027121 6.786565 10.475316 38 1 0 0.628413 5.773450 11.981765 39 1 0 3.192789 4.971491 8.629107 40 1 0 1.513710 5.969014 7.115021 41 1 0 1.952157 8.688719 2.391531 42 1 0 0.426739 10.856157 -0.972139 43 1 0 -1.595477 11.502522 0.395477 44 1 0 -0.928320 11.083133 4.832869 45 1 0 -0.246522 10.104530 6.141783 46 1 0 -0.475982 6.499783 3.616248 47 1 0 -2.249474 6.504259 3.627348 48 1 0 -1.371545 7.421351 2.396177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651223 4.233782 4.797092 0.000000 5 N 5.475614 3.882930 5.598866 2.841897 0.000000 6 N 5.959762 5.185584 6.211674 3.088249 1.352301 7 N 7.659742 5.342759 5.654931 4.489552 2.188467 8 N 2.551626 5.245103 7.422212 2.772584 4.368216 9 N 9.343159 12.665870 13.182612 9.019010 10.136179 10 C 7.239561 5.854284 6.192776 4.061826 2.083728 11 C 6.630876 4.036163 5.244446 3.802663 1.344332 12 C 4.115622 2.998295 5.823543 2.421511 1.448062 13 C 4.044336 2.870777 4.881317 1.406047 2.498450 14 C 2.846418 2.994129 5.875223 2.438096 3.848376 15 C 3.699379 3.806736 5.596517 2.956015 5.055246 16 C 1.735502 4.215465 7.167332 2.941681 4.272227 17 C 1.718857 6.326521 9.535129 4.993438 5.945045 18 C 2.540488 6.335484 8.796192 4.092166 5.346451 19 C 8.188876 11.555007 12.284604 7.989976 9.143603 20 C 3.985441 7.619114 9.500139 4.767178 6.045200 21 C 4.700881 8.698788 10.849498 6.083554 7.030438 22 C 6.073391 9.922649 11.649569 6.968664 7.933049 23 C 6.759394 10.192996 11.238602 6.773087 7.976178 24 C 6.291685 9.294129 9.942401 5.621158 7.121990 25 C 4.977411 7.978123 9.001751 4.486711 6.107192 26 C 5.270906 2.370839 3.620097 2.358620 3.018024 27 C 6.426838 3.619339 2.345802 2.651700 3.659311 28 C 7.588974 4.071502 1.345110 4.034664 4.673406 29 C 7.831939 3.614321 2.348999 4.945557 5.146959 30 C 6.918255 2.344078 3.605030 4.794922 4.710615 31 C 5.604864 1.357647 4.059144 3.681562 3.682002 32 H 8.023439 6.928542 6.845217 4.787928 3.125689 33 H 6.819187 3.438942 5.033005 4.289872 2.133997 34 H 4.132139 4.774888 5.743796 0.976401 3.217463 35 H 2.844802 2.275914 6.218298 3.354301 4.120772 36 H 2.454509 7.238910 10.613588 6.056405 6.873057 37 H 4.424726 8.703147 11.371401 6.582787 7.281456 38 H 6.770793 10.780634 12.695136 7.988297 8.778807 39 H 7.115425 9.737765 9.787230 5.807987 7.447701 40 H 4.918462 7.365556 7.997098 3.640506 5.614156 41 H 6.570813 4.507722 2.585552 2.257605 3.774150 42 H 8.863664 4.503623 2.588884 5.988262 6.114433 43 H 7.352676 2.554187 4.505509 5.761391 5.438068 44 H 4.186789 2.294646 6.135014 3.358377 2.074481 45 H 3.531382 3.821054 6.767482 2.727193 2.041912 46 H 4.197087 4.643898 5.470874 2.616253 5.173633 47 H 3.436910 4.391512 6.571430 3.936280 5.960086 48 H 4.593317 3.476462 4.882467 3.361002 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430688 6.419214 0.000000 9 N 9.138669 11.217039 7.629189 0.000000 10 C 1.317411 1.358429 5.721568 9.899901 0.000000 11 C 2.201082 1.318472 5.658726 11.301896 2.086848 12 C 2.437046 3.602312 3.365557 10.023470 3.474634 13 C 3.303866 4.414919 2.970345 10.007213 4.296102 14 C 4.611635 5.898671 2.477257 10.047363 5.729758 15 C 5.740771 6.933440 3.180370 10.373148 6.783887 16 C 4.716246 6.434494 1.300155 8.886156 5.985942 17 C 6.047350 8.056303 2.302716 7.749960 7.359915 18 C 5.244146 7.367385 1.381575 6.857870 6.545427 19 C 8.212064 10.349617 6.489085 1.157180 9.059077 20 C 5.617475 7.852290 2.467264 5.384279 6.834064 21 C 6.519740 8.768119 3.729686 4.825832 7.691289 22 C 7.235742 9.480808 4.874564 3.504871 8.297586 23 C 7.158536 9.363110 5.087011 2.591484 8.126907 24 C 6.343751 8.507787 4.253805 3.506638 7.315449 25 C 5.520841 7.713431 2.875406 4.828103 6.628039 26 C 4.036631 4.379920 4.430532 11.347600 4.669396 27 C 4.412738 4.486480 5.193970 11.529026 4.795569 28 C 5.497072 5.065815 6.539955 12.845632 5.645932 29 C 6.186989 5.527410 7.208931 13.926440 6.320111 30 C 5.925647 5.437280 6.684401 13.786370 6.224620 31 C 4.917529 4.882534 5.358349 12.561318 5.447590 32 H 2.097935 2.150607 6.340545 9.595767 1.080922 33 H 3.229944 2.145012 6.156727 12.250657 3.146001 34 H 3.225612 5.004240 1.936117 8.158031 4.360082 35 H 5.091039 6.137943 3.317046 10.938856 6.149103 36 H 6.920521 8.950680 3.344906 7.700855 8.217684 37 H 6.888336 9.090990 4.065648 5.629526 8.084822 38 H 8.062965 10.287589 5.831206 3.485584 9.092235 39 H 6.602331 8.652971 4.894024 3.488955 7.453204 40 H 5.116510 7.203813 2.530364 5.641519 6.201725 41 H 4.204286 4.547567 4.946235 10.732420 4.596302 42 H 7.133369 6.252663 8.281700 14.929391 7.144966 43 H 6.718422 6.108057 7.438954 14.691265 6.991552 44 H 3.263194 3.959246 4.078574 10.952967 4.120610 45 H 2.518844 4.181066 2.755389 9.197127 3.745001 46 H 5.634513 6.954945 3.005724 9.655977 6.660077 47 H 6.637033 7.922936 3.472516 10.548029 7.742518 48 H 6.093243 6.951985 4.187394 11.338415 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386070 1.551852 0.000000 14 C 4.799591 2.545370 1.563388 0.000000 15 C 5.894693 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976360 2.526769 1.506824 2.481730 17 C 7.235596 4.807747 4.826265 3.916738 4.666107 18 C 6.679419 4.390978 4.277588 3.673322 4.351214 19 C 10.347867 8.952906 8.929082 8.921617 9.276518 20 C 7.381927 5.363302 5.288548 4.937795 5.488806 21 C 8.360755 6.397280 6.525903 6.143981 6.774990 22 C 9.232040 7.472159 7.590727 7.341206 7.891816 23 C 9.231192 7.661788 7.625737 7.539920 7.941507 24 C 8.353603 6.824155 6.600946 6.600313 6.883974 25 C 7.386248 5.631928 5.348991 5.240460 5.573522 26 C 3.311777 2.515201 1.525466 2.537184 2.999011 27 C 3.726381 3.582286 2.535855 3.621211 3.663814 28 C 4.387854 4.717553 3.805883 4.764229 4.654443 29 C 4.697807 5.074808 4.347837 5.118538 5.095033 30 C 4.370273 4.385467 3.844169 4.417122 4.637816 31 C 3.680509 3.103680 2.557369 3.122408 3.617492 32 H 3.130246 4.461070 5.222072 6.632733 7.633726 33 H 1.080404 2.863026 3.589635 4.877044 5.918846 34 H 4.372622 2.656764 1.930885 2.491875 3.088195 35 H 4.918769 2.740789 2.164121 1.091901 2.153851 36 H 8.159124 5.768801 5.885701 4.952569 5.662794 37 H 8.603359 6.548656 6.813809 6.306294 7.047970 38 H 10.065466 8.330729 8.550152 8.270630 8.869495 39 H 8.601457 7.280829 6.943090 7.076738 7.226835 40 H 6.842814 5.148905 4.636340 4.618215 4.802276 41 H 4.011882 3.827210 2.732014 3.865214 3.817207 42 H 5.528085 6.121653 5.430623 6.168656 6.058332 43 H 5.016706 5.061877 4.689567 5.088410 5.348849 44 H 2.727277 1.089852 2.184439 2.817557 4.228831 45 H 3.299549 1.089373 2.176967 2.735082 4.180679 46 H 6.067422 4.219744 2.781301 2.168488 1.091173 47 H 6.848258 4.712323 3.512176 2.172051 1.091955 48 H 5.883354 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718031 3.027721 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159882 3.753807 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764738 10.297678 6.772069 27 C 4.878536 7.245950 6.567126 10.543421 7.385572 28 C 6.128153 8.532917 7.915708 11.880059 8.763044 29 C 6.575904 8.988719 8.556739 12.921627 9.554523 30 C 5.869211 8.216298 7.963635 12.731321 9.095979 31 C 4.530113 6.858607 6.612028 11.486153 7.766588 32 H 6.769418 7.957551 7.055271 8.848994 7.132112 33 H 5.741948 7.651901 7.229659 11.266997 8.081224 34 H 2.453675 4.203970 3.189473 7.101997 3.792261 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821025 2.742537 2.723922 4.582049 2.157934 38 H 6.859805 5.067303 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401299 40 H 3.782026 4.021519 2.685945 4.591381 2.147494 41 H 4.901567 7.150115 6.297532 9.789733 6.929761 42 H 7.639265 10.054104 9.632433 13.940135 10.624547 43 H 6.509123 8.770627 8.658552 13.618186 9.865808 44 H 3.392218 5.164216 5.014736 9.866605 6.127682 45 H 2.565423 3.951447 3.545404 8.112928 4.480132 46 H 2.769609 4.794691 4.199919 8.596335 5.102759 47 H 2.685559 4.465639 4.390918 9.442422 5.585124 48 H 3.436812 5.699333 5.407597 10.257423 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036416 9.076692 9.033584 7.932783 6.724820 27 C 8.709887 9.618362 9.377325 8.163370 7.079391 28 C 10.090021 11.000068 10.736946 9.502253 8.441016 29 C 10.843809 11.852838 11.716172 10.536993 9.395251 30 C 10.318886 11.426609 11.451801 10.367487 9.138363 31 C 8.964757 10.095016 10.179227 9.145856 7.886327 32 H 7.897674 8.335391 8.060533 7.304337 6.809279 33 H 9.087494 10.043688 10.099979 9.205137 8.157502 34 H 5.115487 6.004655 5.847300 4.733856 3.548313 35 H 6.797518 8.066120 8.394968 7.543242 6.170637 36 H 2.929022 4.246042 5.260267 5.270408 4.274568 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272994 9.067220 8.694546 7.427783 6.444698 42 H 11.920685 12.919064 12.754179 11.554664 10.434251 43 H 11.041213 12.201041 12.310005 11.272532 10.010943 44 H 7.082605 8.235385 8.546602 7.776881 6.547491 45 H 5.411791 6.506790 6.803241 6.090246 4.906988 46 H 6.456048 7.444774 7.324459 6.170518 4.939513 47 H 6.779969 7.937459 8.092208 7.129683 5.816573 48 H 7.837406 8.941975 8.944486 7.836979 6.554103 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640661 5.631259 6.456273 7.219558 7.227857 33 H 3.152523 3.658071 4.063114 4.065685 3.606346 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308863 8.321406 9.603042 10.028555 9.212129 37 H 8.334657 9.148378 10.514005 11.153677 10.504674 38 H 10.052135 10.639415 12.022790 12.845464 12.372787 39 H 8.157756 8.204704 9.491506 10.619034 10.590726 40 H 5.910516 6.148708 7.488514 8.492626 8.328162 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734529 3.980733 4.912114 4.966488 4.032644 45 H 3.460641 4.489142 5.708233 6.127473 5.420828 46 H 3.319629 3.649802 4.730402 5.436792 5.220574 47 H 4.009143 4.725436 5.636442 5.960554 5.409209 48 H 2.672754 3.194917 3.929403 4.240288 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486563 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990314 4.953320 0.000000 35 H 2.825544 7.126418 4.792950 3.492464 0.000000 36 H 7.857269 8.765767 8.580900 5.244067 5.209952 37 H 9.128977 8.358158 9.264649 5.643386 6.806764 38 H 11.025934 9.087230 10.880749 7.026878 8.932875 39 H 9.444490 7.352814 9.477945 5.017994 8.082222 40 H 7.134381 6.450940 7.574948 2.764715 5.631650 41 H 3.363251 5.289442 4.212958 3.180145 4.519879 42 H 3.383837 8.000917 4.830085 6.932881 6.050252 43 H 2.132238 8.015175 4.114568 6.555059 4.560108 44 H 2.794219 5.157318 2.689413 3.641580 2.568120 45 H 4.096462 4.594624 3.789558 2.555998 3.026361 46 H 4.243851 7.403127 6.244676 2.663193 3.059891 47 H 4.431887 8.588542 6.842337 3.894754 2.516294 48 H 3.073293 7.889835 5.746800 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316789 0.000000 38 H 4.709055 2.456946 0.000000 39 H 6.282032 4.950820 4.296449 0.000000 40 H 4.743475 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822804 10.110573 7.366431 5.468125 42 H 11.089899 12.235992 13.916832 11.595872 9.511457 43 H 9.717334 11.142999 13.115259 11.548789 9.243323 44 H 6.059906 7.092775 9.040070 8.291389 6.109495 45 H 4.859935 5.513414 7.323193 6.660611 4.598706 46 H 5.802605 6.887149 8.469305 6.397212 4.059804 47 H 5.352926 6.961932 8.866375 7.548854 5.158673 48 H 6.692604 8.111354 9.929698 8.104590 5.718520 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965385 4.506821 0.000000 45 H 4.571991 7.185131 6.065814 1.770810 0.000000 46 H 3.491021 6.391102 6.054257 4.763598 4.407400 47 H 4.894161 6.874330 5.987933 4.915772 4.826608 48 H 3.557139 5.135881 4.550704 4.420698 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789794007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000025 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2368 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000054 0.000000067 -0.000000163 2 9 0.000000245 0.000000589 0.000000313 3 9 0.000000164 0.000000702 0.000000179 4 8 0.000000007 0.000000090 0.000000010 5 7 0.000000127 0.000000274 0.000000431 6 7 0.000000365 -0.000000449 0.000000366 7 7 0.000000020 0.000000041 0.000000721 8 7 -0.000000094 -0.000000076 -0.000000170 9 7 -0.000000518 -0.000001254 -0.000000648 10 6 0.000000222 -0.000000261 0.000000608 11 6 0.000000643 -0.000000025 0.000000422 12 6 0.000000083 0.000000010 0.000000331 13 6 0.000000109 0.000000237 0.000000070 14 6 0.000000017 0.000000293 -0.000000043 15 6 -0.000000055 0.000000485 -0.000000231 16 6 -0.000000071 0.000000097 -0.000000144 17 6 -0.000000203 -0.000000198 -0.000000245 18 6 -0.000000128 -0.000000270 -0.000000272 19 6 -0.000000269 -0.000001219 -0.000000392 20 6 -0.000000222 -0.000000505 -0.000000283 21 6 -0.000000289 -0.000000649 -0.000000407 22 6 -0.000000398 -0.000000858 -0.000000403 23 6 -0.000000372 -0.000000885 -0.000000511 24 6 -0.000000301 -0.000000701 -0.000000517 25 6 -0.000000333 -0.000000484 -0.000000406 26 6 0.000000123 0.000000471 0.000000189 27 6 0.000000163 0.000000466 0.000000113 28 6 0.000000200 0.000000649 0.000000228 29 6 0.000000267 0.000000859 0.000000297 30 6 0.000000283 0.000000810 0.000000351 31 6 0.000000195 0.000000643 0.000000282 32 1 0.000000272 -0.000000394 0.000000596 33 1 0.000000383 0.000000226 0.000000680 34 1 -0.000000028 -0.000000038 -0.000000059 35 1 0.000000049 0.000000428 0.000000009 36 1 -0.000000174 -0.000000297 -0.000000291 37 1 -0.000000234 -0.000000686 -0.000000302 38 1 -0.000000342 -0.000001064 -0.000000396 39 1 -0.000000325 -0.000000714 -0.000000486 40 1 -0.000000233 -0.000000331 -0.000000378 41 1 0.000000065 0.000000348 0.000000050 42 1 0.000000308 0.000000991 0.000000365 43 1 0.000000343 0.000000943 0.000000425 44 1 0.000000184 0.000000237 0.000000332 45 1 0.000000110 -0.000000056 0.000000276 46 1 -0.000000135 0.000000354 -0.000000332 47 1 -0.000000138 0.000000488 -0.000000361 48 1 -0.000000031 0.000000617 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000417 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 0.000000036 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -6.82D-11 DEPred=-5.25D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.22630321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 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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 0.000009 0.000004 NO Predicted change in Energy=-4.140638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927250 6.670272 2 9 0 -1.999766 10.814006 2.821662 3 9 0 2.357970 9.390850 -0.063547 4 8 0 1.085913 8.421940 4.459193 5 7 0 1.126938 11.192008 5.092776 6 7 0 2.131446 10.913685 5.954297 7 7 0 2.718900 12.602325 4.576976 8 7 0 -0.490006 7.382041 6.489541 9 7 0 3.765237 4.253766 11.995113 10 6 0 3.058293 11.782571 5.605636 11 6 0 1.499048 12.197960 4.282329 12 6 0 -0.103070 10.428063 5.111501 13 6 0 -0.055676 9.191846 4.174609 14 6 0 -1.349053 8.335761 4.370753 15 6 0 -1.361830 7.112874 3.442864 16 6 0 -1.474882 7.878247 5.800916 17 6 0 -2.192354 7.232019 8.032915 18 6 0 -0.872896 7.015625 7.765427 19 6 0 2.983643 4.723234 11.282530 20 6 0 0.122255 6.433584 8.683386 21 6 0 -0.114000 6.374876 10.060928 22 6 0 0.817807 5.813000 10.915501 23 6 0 2.013630 5.304239 10.400069 24 6 0 2.264843 5.365384 9.027011 25 6 0 1.324008 5.926430 8.180250 26 6 0 0.064278 9.651571 2.725020 27 6 0 1.173749 9.302372 1.959466 28 6 0 1.274962 9.743778 0.651895 29 6 0 0.308087 10.531840 0.054441 30 6 0 -0.803971 10.887755 0.806883 31 6 0 -0.902298 10.445338 2.112541 32 1 0 4.010808 11.832250 6.114203 33 1 0 0.857105 12.599617 3.511710 34 1 0 0.928661 7.988706 5.319971 35 1 0 -2.207867 8.968124 4.136652 36 1 0 -2.742484 7.007093 8.933749 37 1 0 -1.027136 6.786539 10.475314 38 1 0 0.628400 5.773427 11.981764 39 1 0 3.192801 4.971519 8.629113 40 1 0 1.513721 5.969040 7.115026 41 1 0 1.952155 8.688714 2.391529 42 1 0 0.426738 10.856157 -0.972138 43 1 0 -1.595475 11.502526 0.395480 44 1 0 -0.928315 11.083132 4.832873 45 1 0 -0.246515 10.104527 6.141784 46 1 0 -0.475988 6.499783 3.616247 47 1 0 -2.249480 6.504263 3.627349 48 1 0 -1.371550 7.421353 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651225 4.233782 4.797092 0.000000 5 N 5.475621 3.882927 5.598864 2.841899 0.000000 6 N 5.959773 5.185581 6.211665 3.088247 1.352301 7 N 7.659748 5.342754 5.654935 4.489560 2.188467 8 N 2.551626 5.245102 7.422213 2.772584 4.368216 9 N 9.343160 12.665868 13.182614 9.019010 10.136177 10 C 7.239570 5.854280 6.192771 4.061829 2.083728 11 C 6.630880 4.036158 5.244450 3.802669 1.344332 12 C 4.115627 2.998295 5.823543 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498450 14 C 2.846417 2.994129 5.875223 2.438095 3.848376 15 C 3.699375 3.806735 5.596517 2.956015 5.055246 16 C 1.735502 4.215465 7.167332 2.941682 4.272229 17 C 1.718857 6.326522 9.535130 4.993439 5.945051 18 C 2.540488 6.335483 8.796194 4.092167 5.346454 19 C 8.188876 11.555005 12.284606 7.989976 9.143601 20 C 3.985441 7.619113 9.500141 4.767179 6.045202 21 C 4.700881 8.698791 10.849504 6.083559 7.030450 22 C 6.073391 9.922651 11.649575 6.968669 7.933058 23 C 6.759394 10.192994 11.238604 6.773088 7.976178 24 C 6.291686 9.294123 9.942398 5.621153 7.121978 25 C 4.977412 7.978117 9.001749 4.486705 6.107181 26 C 5.270907 2.370839 3.620097 2.358620 3.018022 27 C 6.426839 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034664 4.673404 29 C 7.831940 3.614321 2.348999 4.945557 5.146956 30 C 6.918256 2.344078 3.605030 4.794922 4.710611 31 C 5.604866 1.357647 4.059144 3.681562 3.681999 32 H 8.023449 6.928539 6.845210 4.787931 3.125689 33 H 6.819188 3.438937 5.033015 4.289879 2.133996 34 H 4.132141 4.774888 5.743797 0.976400 3.217464 35 H 2.844802 2.275914 6.218298 3.354301 4.120771 36 H 2.454509 7.238910 10.613588 6.056407 6.873064 37 H 4.424726 8.703154 11.371410 6.582797 7.281477 38 H 6.770793 10.780638 12.695144 7.988304 8.778822 39 H 7.115426 9.737756 9.787225 5.807978 7.447681 40 H 4.918463 7.365546 7.997090 3.640493 5.614134 41 H 6.570814 4.507722 2.585552 2.257605 3.774149 42 H 8.863664 4.503623 2.588884 5.988263 6.114430 43 H 7.352677 2.554187 4.505509 5.761391 5.438064 44 H 4.186792 2.294647 6.135015 3.358377 2.074481 45 H 3.531390 3.821055 6.767482 2.727192 2.041912 46 H 4.197084 4.643898 5.470874 2.616253 5.173634 47 H 3.436904 4.391512 6.571430 3.936280 5.960087 48 H 4.593314 3.476462 4.882466 3.361001 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430689 6.419217 0.000000 9 N 9.138668 11.217042 7.629189 0.000000 10 C 1.317411 1.358429 5.721571 9.899903 0.000000 11 C 2.201082 1.318472 5.658727 11.301896 2.086848 12 C 2.437047 3.602312 3.365555 10.023465 3.474634 13 C 3.303864 4.414922 2.970344 10.007212 4.296102 14 C 4.611635 5.898673 2.477258 10.047364 5.729759 15 C 5.740769 6.933444 3.180372 10.373152 6.783888 16 C 4.716250 6.434497 1.300155 8.886157 5.985946 17 C 6.047361 8.056310 2.302716 7.749961 7.359926 18 C 5.244152 7.367390 1.381576 6.857870 6.545435 19 C 8.212063 10.349620 6.489086 1.157180 9.059080 20 C 5.617480 7.852295 2.467264 5.384279 6.834071 21 C 6.519757 8.768135 3.729688 4.825832 7.691309 22 C 7.235757 9.480822 4.874565 3.504871 8.297603 23 C 7.158537 9.363113 5.087011 2.591484 8.126911 24 C 6.343737 8.507779 4.253804 3.506638 7.315439 25 C 5.520828 7.713423 2.875405 4.828103 6.628029 26 C 4.036625 4.379921 4.430532 11.347600 4.669393 27 C 4.412730 4.486484 5.193971 11.529027 4.795566 28 C 5.497064 5.065818 6.539956 12.845633 5.645928 29 C 6.186981 5.527408 7.208931 13.926440 6.320105 30 C 5.925641 5.437276 6.684401 13.786369 6.224614 31 C 4.917524 4.882531 5.358349 12.561317 5.447586 32 H 2.097935 2.150607 6.340549 9.595771 1.080922 33 H 3.229944 2.145012 6.156726 12.250656 3.146001 34 H 3.225610 5.004246 1.936118 8.158031 4.360085 35 H 5.091039 6.137942 3.317046 10.938856 6.149103 36 H 6.920534 8.950688 3.344906 7.700856 8.217696 37 H 6.888365 9.091015 4.065651 5.629526 8.084852 38 H 8.062987 10.287611 5.831208 3.485584 9.092260 39 H 6.602306 8.652953 4.894023 3.488955 7.453182 40 H 5.116482 7.203793 2.530362 5.641519 6.201702 41 H 4.204278 4.547574 4.946236 10.732421 4.596300 42 H 7.133361 6.252661 8.281700 14.929392 7.144959 43 H 6.718416 6.108052 7.438954 14.691264 6.991546 44 H 3.263195 3.959244 4.078570 10.952961 4.120610 45 H 2.518846 4.181065 2.755386 9.197120 3.745002 46 H 5.634511 6.954950 3.005727 9.655982 6.660079 47 H 6.637033 7.922939 3.472519 10.548035 7.742520 48 H 6.093240 6.951988 4.187396 11.338419 6.996024 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386072 1.551852 0.000000 14 C 4.799591 2.545370 1.563387 0.000000 15 C 5.894694 3.919094 2.561955 1.535120 0.000000 16 C 5.459879 2.976360 2.526769 1.506824 2.481730 17 C 7.235600 4.807750 4.826266 3.916738 4.666105 18 C 6.679422 4.390978 4.277588 3.673323 4.351214 19 C 10.347867 8.952902 8.929081 8.921618 9.276522 20 C 7.381929 5.363300 5.288548 4.937796 5.488808 21 C 8.360767 6.397286 6.525908 6.143982 6.774990 22 C 9.232051 7.472163 7.590730 7.341207 7.891818 23 C 9.231192 7.661784 7.625737 7.539921 7.941510 24 C 8.353594 6.824144 6.600941 6.600312 6.883979 25 C 7.386238 5.631916 5.348984 5.240459 5.573527 26 C 3.311777 2.515201 1.525466 2.537184 2.999011 27 C 3.726384 3.582286 2.535855 3.621211 3.663814 28 C 4.387856 4.717553 3.805883 4.764229 4.654443 29 C 4.697806 5.074808 4.347837 5.118537 5.095033 30 C 4.370270 4.385467 3.844169 4.417121 4.637815 31 C 3.680506 3.103680 2.557369 3.122407 3.617491 32 H 3.130246 4.461070 5.222073 6.632734 7.633727 33 H 1.080404 2.863026 3.589639 4.877044 5.918848 34 H 4.372626 2.656763 1.930885 2.491875 3.088197 35 H 4.918768 2.740789 2.164121 1.091901 2.153851 36 H 8.159129 5.768805 5.885703 4.952569 5.662792 37 H 8.603379 6.548670 6.813818 6.306297 7.047969 38 H 10.065482 8.330738 8.550158 8.270632 8.869495 39 H 8.601440 7.280812 6.943080 7.076736 7.226842 40 H 6.842794 5.148885 4.636328 4.618212 4.802284 41 H 4.011887 3.827210 2.732014 3.865214 3.817207 42 H 5.528084 6.121653 5.430623 6.168656 6.058332 43 H 5.016702 5.061877 4.689567 5.088410 5.348849 44 H 2.727276 1.089852 2.184438 2.817556 4.228830 45 H 3.299548 1.089373 2.176967 2.735083 4.180680 46 H 6.067425 4.219744 2.781301 2.168488 1.091173 47 H 6.848258 4.712323 3.512176 2.172051 1.091955 48 H 5.883355 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764739 10.297678 6.772070 27 C 4.878536 7.245951 6.567127 10.543422 7.385573 28 C 6.128154 8.532917 7.915709 11.880061 8.763045 29 C 6.575904 8.988719 8.556740 12.921628 9.554524 30 C 5.869211 8.216299 7.963635 12.731320 9.095979 31 C 4.530113 6.858608 6.612029 11.486153 7.766588 32 H 6.769422 7.957563 7.055280 8.848999 7.132120 33 H 5.741948 7.651902 7.229660 11.266996 8.081225 34 H 2.453676 4.203972 3.189475 7.101997 3.792262 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821026 2.742535 2.723923 4.582049 2.157935 38 H 6.859806 5.067302 4.644829 2.671892 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782024 4.021521 2.685945 4.591381 2.147494 41 H 4.901567 7.150116 6.297533 9.789734 6.929763 42 H 7.639265 10.054104 9.632434 13.940136 10.624547 43 H 6.509123 8.770628 8.658552 13.618185 9.865807 44 H 3.392216 5.164217 5.014734 9.866599 6.127678 45 H 2.565424 3.951452 3.545404 8.112922 4.480129 46 H 2.769609 4.794689 4.199920 8.596340 5.102762 47 H 2.685559 4.465636 4.390919 9.442427 5.585126 48 H 3.436811 5.699331 5.407598 10.257427 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036421 9.076696 9.033584 7.932778 6.724815 27 C 8.709892 9.618366 9.377326 8.163366 7.079387 28 C 10.090026 11.000073 10.736947 9.502250 8.441012 29 C 10.843813 11.852842 11.716172 10.536990 9.395247 30 C 10.318890 11.426612 11.451801 10.367483 9.138359 31 C 8.964761 10.095019 10.179226 9.145852 7.886322 32 H 7.897697 8.335412 8.060539 7.304327 6.809270 33 H 9.087502 10.043696 10.099979 9.205128 8.157493 34 H 5.115492 6.004659 5.847300 4.733851 3.548307 35 H 6.797519 8.066121 8.394968 7.543241 6.170635 36 H 2.929020 4.246041 5.260268 5.270410 4.274570 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273000 9.067225 8.694548 7.427780 6.444694 42 H 11.920689 12.919068 12.754180 11.554661 10.434248 43 H 11.041216 12.201044 12.310004 11.272528 10.010938 44 H 7.082608 8.235386 8.546596 7.776869 6.547478 45 H 5.411797 6.506793 6.803235 6.090232 4.906973 46 H 6.456048 7.444776 7.324463 6.170525 4.939519 47 H 6.779967 7.937458 8.092212 7.129692 5.816582 48 H 7.837407 8.941977 8.944489 7.836983 6.554108 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640657 5.631254 6.456266 7.219551 7.227850 33 H 3.152527 3.658080 4.063123 4.065689 3.606347 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308864 8.321407 9.603042 10.028556 9.212130 37 H 8.334665 9.148386 10.514013 11.153685 10.504682 38 H 10.052141 10.639423 12.022797 12.845470 12.372793 39 H 8.157748 8.204697 9.491500 10.619027 10.590719 40 H 5.910506 6.148698 7.488506 8.492618 8.328153 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734530 3.980734 4.912115 4.966490 4.032646 45 H 3.460641 4.489141 5.708232 6.127473 5.420828 46 H 3.319629 3.649803 4.730403 5.436792 5.220574 47 H 4.009143 4.725436 5.636442 5.960554 5.409208 48 H 2.672754 3.194917 3.929403 4.240287 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486558 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990317 4.953324 0.000000 35 H 2.825543 7.126419 4.792947 3.492465 0.000000 36 H 7.857270 8.765782 8.580901 5.244069 5.209952 37 H 9.128985 8.358192 9.264665 5.643395 6.806767 38 H 11.025940 9.087260 10.880762 7.026884 8.932876 39 H 9.444482 7.352791 9.477930 5.017985 8.082220 40 H 7.134372 6.450916 7.574931 2.764701 5.631647 41 H 3.363251 5.289439 4.212968 3.180146 4.519879 42 H 3.383837 8.000909 4.830090 6.932881 6.050252 43 H 2.132238 8.015168 4.114566 6.555059 4.560108 44 H 2.794220 5.157318 2.689410 3.641578 2.568118 45 H 4.096463 4.594625 3.789556 2.555995 3.026363 46 H 4.243851 7.403129 6.244681 2.663195 3.059891 47 H 4.431886 8.588544 6.842338 3.894756 2.516294 48 H 3.073293 7.889835 5.746802 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316783 0.000000 38 H 4.709053 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743479 4.291362 4.950474 2.471197 0.000000 41 H 8.226064 8.822813 10.110580 7.366424 5.468115 42 H 11.089899 12.236000 13.916838 11.595865 9.511450 43 H 9.717334 11.143006 13.115265 11.548782 9.243315 44 H 6.059908 7.092786 9.040075 8.291372 6.109476 45 H 4.859941 5.513429 7.323200 6.660591 4.598683 46 H 5.802603 6.887147 8.469306 6.397221 4.059814 47 H 5.352922 6.961927 8.866372 7.548866 5.158686 48 H 6.692601 8.111353 9.929699 8.104596 5.718526 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471074 5.965387 4.506823 0.000000 45 H 4.571990 7.185131 6.065815 1.770810 0.000000 46 H 3.491021 6.391102 6.054257 4.763598 4.407400 47 H 4.894161 6.874330 5.987932 4.915771 4.826609 48 H 3.557139 5.135880 4.550704 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4789099177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000005 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3135 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1333 711. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000075 0.000000086 -0.000000185 2 9 0.000000245 0.000000594 0.000000296 3 9 0.000000223 0.000000686 0.000000135 4 8 -0.000000002 0.000000080 -0.000000027 5 7 0.000000300 -0.000000408 0.000000367 6 7 -0.000000071 0.000000200 0.000000443 7 7 0.000000844 -0.000000140 0.000000519 8 7 -0.000000198 -0.000000063 -0.000000174 9 7 -0.000000455 -0.000001294 -0.000000595 10 6 0.000000240 -0.000000341 0.000000604 11 6 -0.000000055 0.000000144 0.000000982 12 6 0.000000277 0.000000045 0.000000234 13 6 0.000000018 0.000000405 0.000000075 14 6 0.000000052 0.000000278 -0.000000022 15 6 -0.000000078 0.000000466 -0.000000235 16 6 0.000000004 0.000000038 -0.000000090 17 6 -0.000000155 -0.000000220 -0.000000253 18 6 -0.000000135 -0.000000228 -0.000000348 19 6 -0.000000511 -0.000001066 -0.000000619 20 6 -0.000000215 -0.000000494 -0.000000327 21 6 -0.000000209 -0.000000671 -0.000000326 22 6 -0.000000143 -0.000000947 -0.000000458 23 6 -0.000000427 -0.000000868 -0.000000457 24 6 -0.000000384 -0.000000717 -0.000000360 25 6 -0.000000235 -0.000000572 -0.000000360 26 6 0.000000150 0.000000408 0.000000183 27 6 0.000000115 0.000000485 0.000000142 28 6 0.000000101 0.000000690 0.000000294 29 6 0.000000309 0.000000848 0.000000266 30 6 0.000000295 0.000000813 0.000000327 31 6 0.000000240 0.000000576 0.000000358 32 1 0.000000242 -0.000000372 0.000000556 33 1 0.000000324 0.000000312 0.000000522 34 1 -0.000000038 -0.000000048 -0.000000050 35 1 0.000000054 0.000000419 0.000000011 36 1 -0.000000185 -0.000000299 -0.000000269 37 1 -0.000000262 -0.000000618 -0.000000288 38 1 -0.000000334 -0.000001002 -0.000000450 39 1 -0.000000378 -0.000000743 -0.000000498 40 1 -0.000000258 -0.000000370 -0.000000384 41 1 0.000000068 0.000000357 0.000000043 42 1 0.000000302 0.000000996 0.000000372 43 1 0.000000319 0.000000950 0.000000416 44 1 0.000000256 0.000000192 0.000000364 45 1 0.000000133 -0.000000016 0.000000178 46 1 -0.000000138 0.000000354 -0.000000336 47 1 -0.000000139 0.000000473 -0.000000368 48 1 -0.000000028 0.000000606 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000067 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 2.50D-11 DEPred=-4.14D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.54776066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 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0.00000 0.01262 D29 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D30 0.91504 -0.00000 0.00000 -0.00002 -0.00002 0.91502 D31 3.03148 -0.00000 0.00000 -0.00002 -0.00002 3.03146 D32 -1.13340 -0.00000 0.00000 -0.00002 -0.00002 -1.13342 D33 3.04280 -0.00000 0.00000 -0.00002 -0.00002 3.04278 D34 -1.12395 -0.00000 0.00000 -0.00002 -0.00002 -1.12397 D35 0.99436 -0.00000 0.00000 -0.00002 -0.00002 0.99434 D36 -1.14983 -0.00000 0.00000 -0.00002 -0.00002 -1.14985 D37 0.96660 -0.00000 0.00000 -0.00002 -0.00002 0.96658 D38 3.08491 -0.00000 0.00000 -0.00002 -0.00002 3.08490 D39 -1.04973 -0.00000 0.00000 -0.00000 -0.00000 -1.04974 D40 1.08011 -0.00000 0.00000 -0.00000 -0.00000 1.08010 D41 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D42 3.12195 -0.00000 0.00000 -0.00000 -0.00000 3.12194 D43 -1.03140 -0.00000 0.00000 -0.00000 -0.00000 -1.03141 D44 1.03382 -0.00000 0.00000 -0.00000 -0.00000 1.03382 D45 1.01217 0.00000 0.00000 -0.00000 -0.00000 1.01216 D46 -3.14118 0.00000 0.00000 -0.00000 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0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D97 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D100 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.239203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927246 6.670270 2 9 0 -1.999780 10.813994 2.821648 3 9 0 2.357981 9.390867 -0.063537 4 8 0 1.085909 8.421953 4.459198 5 7 0 1.126923 11.192007 5.092792 6 7 0 2.131402 10.913694 5.954351 7 7 0 2.718918 12.602293 4.577005 8 7 0 -0.490007 7.382039 6.489534 9 7 0 3.765251 4.253774 11.995098 10 6 0 3.058270 11.782559 5.605696 11 6 0 1.499068 12.197936 4.282335 12 6 0 -0.103090 10.428070 5.111496 13 6 0 -0.055684 9.191851 4.174607 14 6 0 -1.349057 8.335758 4.370748 15 6 0 -1.361825 7.112872 3.442859 16 6 0 -1.474884 7.878243 5.800911 17 6 0 -2.192351 7.232019 8.032914 18 6 0 -0.872893 7.015625 7.765422 19 6 0 2.983655 4.723240 11.282516 20 6 0 0.122261 6.433586 8.683379 21 6 0 -0.113969 6.374926 10.060928 22 6 0 0.817840 5.813051 10.915498 23 6 0 2.013639 5.304243 10.400057 24 6 0 2.264827 5.365342 9.026993 25 6 0 1.323991 5.926386 8.180234 26 6 0 0.064274 9.651573 2.725018 27 6 0 1.173750 9.302382 1.959469 28 6 0 1.274967 9.743787 0.651899 29 6 0 0.308091 10.531843 0.054440 30 6 0 -0.803974 10.887750 0.806875 31 6 0 -0.902305 10.445333 2.112533 32 1 0 4.010771 11.832239 6.114290 33 1 0 0.857153 12.599583 3.511687 34 1 0 0.928655 7.988716 5.319974 35 1 0 -2.207874 8.968117 4.136646 36 1 0 -2.742477 7.007092 8.933750 37 1 0 -1.027086 6.786627 10.475318 38 1 0 0.628453 5.773516 11.981766 39 1 0 3.192767 4.971440 8.629089 40 1 0 1.513684 5.968961 7.115005 41 1 0 1.952158 8.688730 2.391536 42 1 0 0.426744 10.856160 -0.972139 43 1 0 -1.595481 11.502515 0.395468 44 1 0 -0.928327 11.083142 4.832850 45 1 0 -0.246555 10.104538 6.141777 46 1 0 -0.475980 6.499786 3.616242 47 1 0 -2.249472 6.504254 3.627343 48 1 0 -1.371547 7.421351 2.396173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797092 0.000000 5 N 5.475606 3.882945 5.598870 2.841887 0.000000 6 N 5.959735 5.185598 6.211709 3.088254 1.352301 7 N 7.659736 5.342789 5.654924 4.489526 2.188467 8 N 2.551626 5.245104 7.422208 2.772580 4.368204 9 N 9.343158 12.665870 13.182595 9.019001 10.136157 10 C 7.239538 5.854307 6.192803 4.061816 2.083728 11 C 6.630879 4.036191 5.244424 3.802635 1.344331 12 C 4.115621 2.998295 5.823541 2.421511 1.448062 13 C 4.044335 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699381 3.806730 5.596520 2.956018 5.055244 16 C 1.735502 4.215466 7.167332 2.941679 4.272220 17 C 1.718857 6.326525 9.535128 4.993433 5.945032 18 C 2.540488 6.335486 8.796188 4.092161 5.346436 19 C 8.188875 11.555007 12.284589 7.989968 9.143581 20 C 3.985441 7.619115 9.500132 4.767172 6.045182 21 C 4.700883 8.698780 10.849480 6.083535 7.030395 22 C 6.073392 9.922641 11.649550 6.968647 7.933007 23 C 6.759393 10.192996 11.238589 6.773080 7.976157 24 C 6.291683 9.294137 9.942398 5.621163 7.121993 25 C 4.977408 7.978133 9.001752 4.486719 6.107200 26 C 5.270907 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651700 3.659315 28 C 7.588977 4.071502 1.345110 4.034664 4.673413 29 C 7.831943 3.614321 2.348999 4.945557 5.146970 30 C 6.918259 2.344078 3.605030 4.794922 4.710629 31 C 5.604868 1.357647 4.059144 3.681562 3.682015 32 H 8.023408 6.928566 6.845258 4.787922 3.125689 33 H 6.819204 3.438975 5.032949 4.289837 2.133996 34 H 4.132134 4.774888 5.743796 0.976401 3.217452 35 H 2.844803 2.275914 6.218303 3.354302 4.120773 36 H 2.454510 7.238914 10.613587 6.056400 6.873043 37 H 4.424729 8.703130 11.371377 6.582761 7.281395 38 H 6.770795 10.780621 12.695111 7.988274 8.778752 39 H 7.115422 9.737779 9.787234 5.808001 7.447721 40 H 4.918458 7.365574 7.997109 3.640532 5.614191 41 H 6.570813 4.507722 2.585551 2.257605 3.774148 42 H 8.863668 4.503623 2.588884 5.988263 6.114445 43 H 7.352681 2.554187 4.505509 5.761390 5.438084 44 H 4.186806 2.294643 6.135000 3.358376 2.074481 45 H 3.531369 3.821044 6.767485 2.727201 2.041910 46 H 4.197089 4.643892 5.470873 2.616256 5.173629 47 H 3.436912 4.391508 6.571435 3.936282 5.960085 48 H 4.593319 3.476454 4.882473 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430665 6.419191 0.000000 9 N 9.138634 11.216982 7.629187 0.000000 10 C 1.317411 1.358429 5.721540 9.899843 0.000000 11 C 2.201082 1.318472 5.658711 11.301859 2.086848 12 C 2.437045 3.602312 3.365561 10.023471 3.474633 13 C 3.303873 4.414912 2.970344 10.007209 4.296102 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740774 6.933433 3.180370 10.373146 6.783885 16 C 4.716228 6.434483 1.300155 8.886155 5.985924 17 C 6.047313 8.056284 2.302716 7.749960 7.359880 18 C 5.244111 7.367358 1.381575 6.857869 6.545389 19 C 8.212028 10.349562 6.489084 1.157180 9.059020 20 C 5.617438 7.852253 2.467263 5.384278 6.834017 21 C 6.519668 8.768053 3.729682 4.825832 7.691208 22 C 7.235674 9.480738 4.874560 3.504871 8.297503 23 C 7.158499 9.363059 5.087010 2.591484 8.126852 24 C 6.343748 8.507764 4.253807 3.506637 7.315429 25 C 5.520843 7.713417 2.875409 4.828102 6.628026 26 C 4.036652 4.379924 4.430530 11.347593 4.669414 27 C 4.412766 4.486474 5.193967 11.529014 4.795588 28 C 5.497105 5.065817 6.539953 12.845619 5.645961 29 C 6.187021 5.527427 7.208930 13.926429 6.320145 30 C 5.925674 5.437307 6.684400 13.786363 6.224653 31 C 4.917551 4.882556 5.358349 12.561313 5.447616 32 H 2.097936 2.150607 6.340512 9.595693 1.080922 33 H 3.229944 2.145013 6.156718 12.250626 3.146001 34 H 3.225606 5.004212 1.936112 8.158024 4.360063 35 H 5.091035 6.137950 3.317046 10.938854 6.149103 36 H 6.920480 8.950660 3.344905 7.700854 8.217645 37 H 6.888241 9.090908 4.065641 5.629527 8.084720 38 H 8.062879 10.287503 5.831202 3.485584 9.092133 39 H 6.602356 8.652966 4.894028 3.488954 7.453210 40 H 5.116549 7.203827 2.530371 5.641518 6.201749 41 H 4.204312 4.547545 4.946231 10.732406 4.596313 42 H 7.133403 6.252683 8.281698 14.929380 7.145003 43 H 6.718448 6.108093 7.438955 14.691260 6.991588 44 H 3.263191 3.959251 4.078589 10.952979 4.120610 45 H 2.518837 4.181066 2.755396 9.197141 3.744997 46 H 5.634517 6.954928 3.005724 9.655975 6.660071 47 H 6.637031 7.922930 3.472515 10.548028 7.742513 48 H 6.093254 6.951985 4.187394 11.338413 6.996032 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561956 1.535120 0.000000 16 C 5.459873 2.976362 2.526769 1.506824 2.481730 17 C 7.235589 4.807748 4.826263 3.916738 4.666109 18 C 6.679404 4.390979 4.277586 3.673322 4.351214 19 C 10.347832 8.952909 8.929078 8.921615 9.276517 20 C 7.381905 5.363304 5.288545 4.937795 5.488806 21 C 8.360710 6.397263 6.525889 6.143976 6.774994 22 C 9.231992 7.472145 7.590714 7.341202 7.891819 23 C 9.231160 7.661790 7.625734 7.539919 7.941505 24 C 8.353593 6.824175 6.600954 6.600314 6.883969 25 C 7.386245 5.631951 5.349001 5.240462 5.573516 26 C 3.311772 2.515201 1.525465 2.537184 2.999010 27 C 3.726362 3.582285 2.535855 3.621213 3.663815 28 C 4.387840 4.717551 3.805883 4.764231 4.654444 29 C 4.697807 5.074806 4.347838 5.118539 5.095034 30 C 4.370288 4.385465 3.844169 4.417123 4.637814 31 C 3.680523 3.103678 2.557369 3.122408 3.617489 32 H 3.130246 4.461069 5.222075 6.632727 7.633725 33 H 1.080404 2.863027 3.589620 4.877043 5.918835 34 H 4.372597 2.656766 1.930886 2.491874 3.088197 35 H 4.918778 2.740786 2.164121 1.091901 2.153851 36 H 8.159119 5.768802 5.885700 4.952570 5.662797 37 H 8.603299 6.548623 6.813786 6.306286 7.047976 38 H 10.065406 8.330705 8.550134 8.270624 8.869500 39 H 8.601461 7.280861 6.943105 7.076741 7.226827 40 H 6.842833 5.148947 4.636364 4.618220 4.802264 41 H 4.011850 3.827209 2.732014 3.865216 3.817210 42 H 5.528087 6.121650 5.430623 6.168658 6.058333 43 H 5.016730 5.061875 4.689567 5.088411 5.348846 44 H 2.727284 1.089852 2.184439 2.817565 4.228835 45 H 3.299551 1.089373 2.176967 2.735075 4.180677 46 H 6.067406 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883350 4.245270 2.833548 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486928 3.718360 1.398057 26 C 3.869733 6.254627 5.764736 10.297671 6.772066 27 C 4.878536 7.245948 6.567122 10.543410 7.385566 28 C 6.128154 8.532916 7.915705 11.880048 8.763038 29 C 6.575905 8.988720 8.556738 12.921618 9.554519 30 C 5.869212 8.216301 7.963635 12.731315 9.095977 31 C 4.530114 6.858609 6.612028 11.486149 7.766586 32 H 6.769395 7.957504 7.055223 8.848921 7.132053 33 H 5.741951 7.651909 7.229654 11.266968 8.081211 34 H 2.453672 4.203963 3.189466 7.101990 3.792254 35 H 2.120113 4.265581 4.331560 9.799715 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742545 2.723922 4.582049 2.157934 38 H 6.859802 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870702 4.631869 2.673202 3.401298 40 H 3.782028 4.021513 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789720 6.929753 42 H 7.639267 10.054106 9.632432 13.940125 10.624543 43 H 6.509125 8.770631 8.658553 13.618182 9.865807 44 H 3.392233 5.164234 5.014752 9.866618 6.127697 45 H 2.565419 3.951442 3.545406 8.112942 4.480140 46 H 2.769609 4.794694 4.199920 8.596334 5.102760 47 H 2.685559 4.465642 4.390919 9.442421 5.585124 48 H 3.436812 5.699335 5.407598 10.257421 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033578 7.932787 6.724827 27 C 8.709870 9.618344 9.377316 8.163371 7.079395 28 C 10.090005 11.000051 10.736935 9.502253 8.441018 29 C 10.843795 11.852824 11.716164 10.536995 9.395255 30 C 10.318875 11.426597 11.451797 10.367491 9.138370 31 C 8.964746 10.095005 10.179224 9.145862 7.886335 32 H 7.897576 8.335289 8.060464 7.304309 6.809259 33 H 9.087463 10.043654 10.099955 9.205129 8.157501 34 H 5.115469 6.004639 5.847293 4.733861 3.548321 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929030 4.246047 5.260265 5.270401 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272976 9.067201 8.694535 7.427782 6.444700 42 H 11.920671 12.919049 12.754171 11.554665 10.434255 43 H 11.041203 12.201031 12.310001 11.272538 10.010950 44 H 7.082603 8.235385 8.546615 7.776908 6.547522 45 H 5.411777 6.506782 6.803254 6.090279 4.907023 46 H 6.456053 7.444778 7.324458 6.170512 4.939505 47 H 6.779978 7.937466 8.092206 7.129673 5.816562 48 H 7.837409 8.941977 8.944484 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640683 5.631287 6.456312 7.219602 7.227896 33 H 3.152501 3.658025 4.063068 4.065658 3.606345 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308863 8.321404 9.603042 10.028558 9.212133 37 H 8.334635 9.148354 10.513982 11.153656 10.504655 38 H 10.052116 10.639393 12.022767 12.845444 12.372770 39 H 8.157768 8.204713 9.491513 10.619042 10.590737 40 H 5.910534 6.148723 7.488528 8.492640 8.328177 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966474 4.032632 45 H 3.460641 4.489144 5.708234 6.127470 5.420823 46 H 3.319626 3.649801 4.730400 5.436789 5.220570 47 H 4.009143 4.725439 5.636445 5.960556 5.409209 48 H 2.672754 3.194922 3.929407 4.240289 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486592 0.000000 33 H 3.113538 4.160248 0.000000 34 H 4.435658 4.990296 4.953293 0.000000 35 H 2.825546 7.126416 4.792964 3.492464 0.000000 36 H 7.857272 8.765714 8.580912 5.244060 5.209954 37 H 9.128958 8.358037 9.264609 5.643360 6.806755 38 H 11.025918 9.087106 10.880705 7.026856 8.932869 39 H 9.444502 7.352817 9.477946 5.018008 8.082227 40 H 7.134398 6.450962 7.574964 2.764743 5.631656 41 H 3.363251 5.289464 4.212902 3.180145 4.519882 42 H 3.383837 8.000966 4.830059 6.932881 6.050257 43 H 2.132238 8.015217 4.114583 6.555060 4.560111 44 H 2.794209 5.157317 2.689424 3.641585 2.568126 45 H 4.096457 4.594619 3.789563 2.556009 3.026347 46 H 4.243847 7.403123 6.244653 2.663196 3.059891 47 H 4.431886 8.588537 6.842333 3.894755 2.516295 48 H 3.073289 7.889846 5.746787 3.763170 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316809 0.000000 38 H 4.709064 2.456948 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743464 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822778 10.110548 7.366438 5.468140 42 H 11.089902 12.235972 13.916811 11.595879 9.511470 43 H 9.717339 11.142982 13.115244 11.548800 9.243339 44 H 6.059925 7.092760 9.040061 8.291426 6.109541 45 H 4.859929 5.513379 7.323174 6.660657 4.598762 46 H 5.802608 6.887157 8.469312 6.397201 4.059789 47 H 5.352929 6.961948 8.866387 7.548838 5.158650 48 H 6.692606 8.111357 9.929701 8.104584 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965370 4.506809 0.000000 45 H 4.571997 7.185128 6.065806 1.770810 0.000000 46 H 3.491021 6.391099 6.054252 4.763602 4.407403 47 H 4.894165 6.874333 5.987932 4.915779 4.826604 48 H 3.557146 5.135883 4.550700 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4796359947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000031 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2214 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2784 370. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000085 0.000000085 -0.000000157 2 9 0.000000208 0.000000608 0.000000314 3 9 0.000000138 0.000000700 0.000000202 4 8 -0.000000049 0.000000152 0.000000012 5 7 0.000000238 0.000000325 0.000000695 6 7 0.000000232 -0.000000528 0.000000106 7 7 0.000000072 0.000000221 0.000000870 8 7 -0.000000080 -0.000000122 -0.000000172 9 7 -0.000000433 -0.000001310 -0.000000560 10 6 0.000000298 -0.000000283 0.000000650 11 6 0.000000458 -0.000000262 0.000000136 12 6 0.000000166 0.000000312 0.000000402 13 6 0.000000171 0.000000076 0.000000105 14 6 -0.000000045 0.000000323 -0.000000107 15 6 -0.000000063 0.000000429 -0.000000276 16 6 -0.000000090 0.000000167 -0.000000157 17 6 -0.000000131 -0.000000174 -0.000000213 18 6 -0.000000168 -0.000000276 -0.000000251 19 6 -0.000000470 -0.000001096 -0.000000584 20 6 -0.000000247 -0.000000476 -0.000000344 21 6 -0.000000291 -0.000000682 -0.000000329 22 6 -0.000000389 -0.000000861 -0.000000380 23 6 -0.000000266 -0.000000949 -0.000000436 24 6 -0.000000291 -0.000000714 -0.000000471 25 6 -0.000000272 -0.000000470 -0.000000402 26 6 0.000000164 0.000000473 0.000000133 27 6 0.000000085 0.000000493 0.000000161 28 6 0.000000285 0.000000648 0.000000142 29 6 0.000000229 0.000000830 0.000000344 30 6 0.000000245 0.000000832 0.000000369 31 6 0.000000261 0.000000617 0.000000228 32 1 0.000000281 -0.000000400 0.000000608 33 1 0.000000414 0.000000226 0.000000701 34 1 -0.000000033 -0.000000027 -0.000000093 35 1 0.000000065 0.000000381 0.000000030 36 1 -0.000000198 -0.000000295 -0.000000312 37 1 -0.000000226 -0.000000694 -0.000000308 38 1 -0.000000357 -0.000001049 -0.000000418 39 1 -0.000000344 -0.000000711 -0.000000499 40 1 -0.000000239 -0.000000348 -0.000000369 41 1 0.000000077 0.000000334 0.000000064 42 1 0.000000326 0.000000991 0.000000351 43 1 0.000000348 0.000000941 0.000000433 44 1 0.000000192 0.000000157 0.000000401 45 1 0.000000081 -0.000000077 0.000000258 46 1 -0.000000120 0.000000348 -0.000000324 47 1 -0.000000118 0.000000514 -0.000000360 48 1 -0.000000032 0.000000621 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000045 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.64D-11 DEPred=-3.24D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.99304694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 0.00000 -0.00000 -0.00000 1.88983 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 -0.00000 0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A50 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 -0.00000 -0.00000 2.09330 A58 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A59 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A60 2.09045 -0.00000 0.00000 0.00000 0.00000 2.09045 A61 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A62 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A63 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A64 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10542 -0.00000 0.00000 -0.00000 -0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 0.00000 -0.00000 -0.00000 3.11369 D3 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 0.00000 0.00000 -0.00000 -0.00000 -3.11371 D5 1.25201 0.00000 0.00000 -0.00000 -0.00000 1.25200 D6 -0.85722 -0.00000 0.00000 -0.00000 -0.00000 -0.85722 D7 -2.95498 0.00000 0.00000 -0.00000 -0.00000 -2.95498 D8 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D9 3.11610 0.00000 0.00000 0.00001 0.00001 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00001 -0.00001 -0.00239 D11 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0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 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=-9.452614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927248 6.670271 2 9 0 -1.999775 10.813998 2.821654 3 9 0 2.357977 9.390861 -0.063541 4 8 0 1.085910 8.421947 4.459196 5 7 0 1.126930 11.192006 5.092785 6 7 0 2.131420 10.913689 5.954329 7 7 0 2.718911 12.602306 4.576995 8 7 0 -0.490007 7.382040 6.489537 9 7 0 3.765247 4.253772 11.995104 10 6 0 3.058279 11.782564 5.605674 11 6 0 1.499062 12.197943 4.282330 12 6 0 -0.103082 10.428067 5.111498 13 6 0 -0.055681 9.191849 4.174608 14 6 0 -1.349056 8.335759 4.370750 15 6 0 -1.361827 7.112873 3.442861 16 6 0 -1.474884 7.878245 5.800913 17 6 0 -2.192353 7.232019 8.032915 18 6 0 -0.872894 7.015626 7.765425 19 6 0 2.983651 4.723238 11.282521 20 6 0 0.122258 6.433586 8.683382 21 6 0 -0.113982 6.374905 10.060928 22 6 0 0.817827 5.813030 10.915499 23 6 0 2.013636 5.304242 10.400062 24 6 0 2.264834 5.365359 9.027000 25 6 0 1.323998 5.926404 8.180241 26 6 0 0.064275 9.651573 2.725019 27 6 0 1.173749 9.302378 1.959468 28 6 0 1.274965 9.743784 0.651897 29 6 0 0.308089 10.531842 0.054441 30 6 0 -0.803973 10.887752 0.806878 31 6 0 -0.902303 10.445335 2.112536 32 1 0 4.010784 11.832244 6.114258 33 1 0 0.857137 12.599592 3.511692 34 1 0 0.928657 7.988712 5.319973 35 1 0 -2.207872 8.968120 4.136648 36 1 0 -2.742480 7.007093 8.933750 37 1 0 -1.027106 6.786590 10.475316 38 1 0 0.628432 5.773479 11.981765 39 1 0 3.192781 4.971473 8.629098 40 1 0 1.513699 5.968994 7.115014 41 1 0 1.952157 8.688724 2.391534 42 1 0 0.426742 10.856160 -0.972139 43 1 0 -1.595479 11.502520 0.395473 44 1 0 -0.928322 11.083138 4.832859 45 1 0 -0.246539 10.104535 6.141780 46 1 0 -0.475983 6.499785 3.616244 47 1 0 -2.249475 6.504258 3.627346 48 1 0 -1.371548 7.421352 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651222 4.233782 4.797092 0.000000 5 N 5.475612 3.882939 5.598866 2.841891 0.000000 6 N 5.959749 5.185592 6.211689 3.088250 1.352301 7 N 7.659741 5.342777 5.654929 4.489539 2.188467 8 N 2.551626 5.245103 7.422210 2.772581 4.368208 9 N 9.343159 12.665869 13.182602 9.019004 10.136164 10 C 7.239551 5.854298 6.192791 4.061821 2.083728 11 C 6.630880 4.036179 5.244429 3.802646 1.344331 12 C 4.115624 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994128 5.875225 2.438096 3.848374 15 C 3.699379 3.806732 5.596519 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272223 17 C 1.718857 6.326524 9.535129 4.993436 5.945040 18 C 2.540488 6.335485 8.796191 4.092163 5.346443 19 C 8.188876 11.555006 12.284596 7.989971 9.143588 20 C 3.985441 7.619114 9.500135 4.767175 6.045190 21 C 4.700882 8.698785 10.849490 6.083545 7.030417 22 C 6.073392 9.922646 11.649560 6.968656 7.933028 23 C 6.759394 10.192995 11.238594 6.773082 7.976165 24 C 6.291684 9.294131 9.942397 5.621158 7.121986 25 C 4.977410 7.978126 9.001750 4.486713 6.107191 26 C 5.270908 2.370839 3.620097 2.358620 3.018027 27 C 6.426840 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673408 29 C 7.831942 3.614321 2.348999 4.945557 5.146963 30 C 6.918258 2.344078 3.605030 4.794922 4.710622 31 C 5.604867 1.357647 4.059144 3.681562 3.682008 32 H 8.023423 6.928557 6.845241 4.787927 3.125689 33 H 6.819199 3.438960 5.032968 4.289850 2.133996 34 H 4.132137 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275914 6.218301 3.354301 4.120773 36 H 2.454510 7.238913 10.613588 6.056403 6.873052 37 H 4.424728 8.703141 11.371391 6.582776 7.281429 38 H 6.770794 10.780628 12.695124 7.988286 8.778780 39 H 7.115423 9.737770 9.787229 5.807991 7.447704 40 H 4.918460 7.365562 7.997101 3.640515 5.614166 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863667 4.503623 2.588884 5.988263 6.114438 43 H 7.352680 2.554187 4.505509 5.761390 5.438076 44 H 4.186801 2.294645 6.135005 3.358376 2.074481 45 H 3.531377 3.821049 6.767484 2.727198 2.041911 46 H 4.197087 4.643894 5.470874 2.616254 5.173630 47 H 3.436909 4.391509 6.571433 3.936281 5.960085 48 H 4.593317 3.476457 4.882471 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430673 6.419201 0.000000 9 N 9.138646 11.217004 7.629188 0.000000 10 C 1.317411 1.358429 5.721552 9.899865 0.000000 11 C 2.201082 1.318472 5.658716 11.301872 2.086848 12 C 2.437045 3.602312 3.365558 10.023469 3.474633 13 C 3.303868 4.414917 2.970344 10.007210 4.296103 14 C 4.611632 5.898670 2.477257 10.047362 5.729755 15 C 5.740770 6.933438 3.180371 10.373148 6.783886 16 C 4.716235 6.434488 1.300155 8.886156 5.985932 17 C 6.047331 8.056294 2.302716 7.749960 7.359897 18 C 5.244127 7.367370 1.381575 6.857869 6.545406 19 C 8.212041 10.349584 6.489085 1.157180 9.059042 20 C 5.617453 7.852269 2.467263 5.384278 6.834038 21 C 6.519704 8.768085 3.729684 4.825832 7.691248 22 C 7.235707 9.480771 4.874562 3.504871 8.297542 23 C 7.158513 9.363080 5.087010 2.591484 8.126874 24 C 6.343742 8.507768 4.253806 3.506638 7.315431 25 C 5.520835 7.713418 2.875407 4.828103 6.628026 26 C 4.036640 4.379924 4.430531 11.347595 4.669407 27 C 4.412750 4.486479 5.193969 11.529018 4.795580 28 C 5.497087 5.065818 6.539954 12.845624 5.645948 29 C 6.187004 5.527421 7.208930 13.926433 6.320130 30 C 5.925661 5.437296 6.684400 13.786365 6.224638 31 C 4.917540 4.882547 5.358349 12.561314 5.447605 32 H 2.097936 2.150607 6.340526 9.595722 1.080922 33 H 3.229944 2.145012 6.156720 12.250636 3.146001 34 H 3.225606 5.004225 1.936114 8.158026 4.360072 35 H 5.091036 6.137947 3.317046 10.938855 6.149103 36 H 6.920501 8.950671 3.344906 7.700855 8.217665 37 H 6.888291 9.090951 4.065645 5.629527 8.084772 38 H 8.062922 10.287546 5.831204 3.485584 9.092183 39 H 6.602333 8.652959 4.894025 3.488955 7.453197 40 H 5.116520 7.203812 2.530367 5.641519 6.201728 41 H 4.204297 4.547557 4.946233 10.732411 4.596308 42 H 7.133385 6.252675 8.281699 14.929384 7.144986 43 H 6.718435 6.108078 7.438954 14.691261 6.991573 44 H 3.263193 3.959248 4.078582 10.952971 4.120610 45 H 2.518840 4.181065 2.755392 9.197133 3.744998 46 H 5.634513 6.954937 3.005725 9.655977 6.660074 47 H 6.637030 7.922934 3.472517 10.548030 7.742516 48 H 6.093247 6.951986 4.187395 11.338415 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459875 2.976361 2.526769 1.506824 2.481731 17 C 7.235594 4.807749 4.826264 3.916738 4.666107 18 C 6.679411 4.390979 4.277587 3.673322 4.351214 19 C 10.347844 8.952906 8.929079 8.921616 9.276518 20 C 7.381914 5.363303 5.288546 4.937795 5.488806 21 C 8.360734 6.397273 6.525897 6.143979 6.774992 22 C 9.232016 7.472153 7.590721 7.341204 7.891818 23 C 9.231172 7.661788 7.625735 7.539920 7.941507 24 C 8.353591 6.824162 6.600948 6.600313 6.883972 25 C 7.386240 5.631937 5.348994 5.240460 5.573520 26 C 3.311772 2.515201 1.525466 2.537184 2.999011 27 C 3.726367 3.582285 2.535855 3.621213 3.663815 28 C 4.387842 4.717552 3.805883 4.764230 4.654444 29 C 4.697804 5.074806 4.347837 5.118539 5.095034 30 C 4.370279 4.385466 3.844169 4.417122 4.637815 31 C 3.680515 3.103679 2.557369 3.122408 3.617490 32 H 3.130247 4.461069 5.222075 6.632730 7.633727 33 H 1.080404 2.863026 3.589625 4.877042 5.918837 34 H 4.372606 2.656765 1.930886 2.491875 3.088197 35 H 4.918774 2.740788 2.164121 1.091901 2.153851 36 H 8.159124 5.768804 5.885701 4.952570 5.662795 37 H 8.603333 6.548643 6.813799 6.306291 7.047973 38 H 10.065437 8.330719 8.550144 8.270628 8.869497 39 H 8.601450 7.280841 6.943094 7.076739 7.226832 40 H 6.842815 5.148922 4.636349 4.618217 4.802271 41 H 4.011860 3.827209 2.732014 3.865215 3.817209 42 H 5.528082 6.121651 5.430623 6.168658 6.058333 43 H 5.016718 5.061876 4.689567 5.088411 5.348848 44 H 2.727281 1.089852 2.184439 2.817562 4.228833 45 H 3.299550 1.089373 2.176967 2.735079 4.180678 46 H 6.067411 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883350 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227101 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933471 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718360 1.398057 26 C 3.869733 6.254628 5.764737 10.297674 6.772067 27 C 4.878536 7.245949 6.567124 10.543414 7.385569 28 C 6.128154 8.532917 7.915707 11.880052 8.763041 29 C 6.575904 8.988720 8.556738 12.921621 9.554521 30 C 5.869212 8.216300 7.963635 12.731317 9.095978 31 C 4.530113 6.858608 6.612028 11.486150 7.766587 32 H 6.769405 7.957526 7.055245 8.848950 7.132079 33 H 5.741949 7.651907 7.229656 11.266978 8.081216 34 H 2.453673 4.203967 3.189470 7.101993 3.792258 35 H 2.120112 4.265581 4.331560 9.799715 5.703171 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821023 2.742541 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183449 5.870704 4.631869 2.673202 3.401299 40 H 3.782026 4.021516 2.685945 4.591381 2.147494 41 H 4.901566 7.150114 6.297529 9.789725 6.929757 42 H 7.639266 10.054105 9.632433 13.940129 10.624545 43 H 6.509124 8.770630 8.658553 13.618183 9.865807 44 H 3.392227 5.164228 5.014746 9.866611 6.127690 45 H 2.565421 3.951446 3.545406 8.112934 4.480136 46 H 2.769609 4.794692 4.199920 8.596335 5.102760 47 H 2.685560 4.465640 4.390919 9.442423 5.585125 48 H 3.436812 5.699333 5.407597 10.257422 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036410 9.076685 9.033580 7.932783 6.724822 27 C 8.709879 9.618353 9.377320 8.163369 7.079392 28 C 10.090014 11.000060 10.736940 9.502251 8.441016 29 C 10.843803 11.852831 11.716167 10.536992 9.395252 30 C 10.318882 11.426603 11.451798 10.367488 9.138365 31 C 8.964752 10.095011 10.179225 9.145858 7.886329 32 H 7.897623 8.335336 8.060492 7.304314 6.809262 33 H 9.087480 10.043671 10.099963 9.205126 8.157496 34 H 5.115479 6.004647 5.847295 4.733856 3.548315 35 H 6.797516 8.066118 8.394967 7.543243 6.170638 36 H 2.929026 4.246045 5.260267 5.270405 4.274565 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272986 9.067210 8.694540 7.427781 6.444697 42 H 11.920679 12.919057 12.754174 11.554663 10.434251 43 H 11.041208 12.201036 12.310002 11.272533 10.010945 44 H 7.082606 8.235386 8.546608 7.776892 6.547505 45 H 5.411786 6.506787 6.803247 6.090260 4.907003 46 H 6.456050 7.444776 7.324459 6.170516 4.939510 47 H 6.779974 7.937463 8.092208 7.129680 5.816569 48 H 7.837408 8.941976 8.944486 7.836977 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640674 5.631276 6.456296 7.219584 7.227879 33 H 3.152508 3.658041 4.063083 4.065665 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091857 36 H 7.308864 8.321405 9.603042 10.028557 9.212132 37 H 8.334648 9.148368 10.513995 11.153668 10.504667 38 H 10.052126 10.639405 12.022780 12.845455 12.372780 39 H 8.157759 8.204706 9.491507 10.619035 10.590729 40 H 5.910522 6.148713 7.488518 8.492630 8.328167 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912106 4.966480 4.032637 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319628 3.649802 4.730402 5.436791 5.220572 47 H 4.009143 4.725438 5.636445 5.960556 5.409209 48 H 2.672754 3.194920 3.929406 4.240289 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486580 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990304 4.953303 0.000000 35 H 2.825545 7.126418 4.792958 3.492464 0.000000 36 H 7.857271 8.765740 8.580909 5.244064 5.209953 37 H 9.128970 8.358098 9.264633 5.643374 6.806761 38 H 11.025927 9.087166 10.880729 7.026867 8.932872 39 H 9.444493 7.352804 9.477936 5.017998 8.082224 40 H 7.134387 6.450942 7.574948 2.764726 5.631652 41 H 3.363251 5.289456 4.212922 3.180145 4.519881 42 H 3.383837 8.000945 4.830066 6.932881 6.050255 43 H 2.132238 8.015199 4.114574 6.555060 4.560110 44 H 2.794213 5.157316 2.689420 3.641582 2.568124 45 H 4.096459 4.594621 3.789561 2.556004 3.026354 46 H 4.243849 7.403126 6.244661 2.663195 3.059891 47 H 4.431886 8.588540 6.842333 3.894755 2.516294 48 H 3.073291 7.889843 5.746790 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316799 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282029 4.950821 4.296449 0.000000 40 H 4.743470 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822792 10.110561 7.366432 5.468130 42 H 11.089901 12.235984 13.916822 11.595872 9.511461 43 H 9.717337 11.142993 13.115253 11.548792 9.243329 44 H 6.059919 7.092772 9.040068 8.291404 6.109515 45 H 4.859934 5.513400 7.323186 6.660630 4.598730 46 H 5.802606 6.887152 8.469309 6.397208 4.059798 47 H 5.352926 6.961939 8.866381 7.548848 5.158664 48 H 6.692604 8.111356 9.929700 8.104587 5.718516 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965376 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491022 6.391101 6.054254 4.763601 4.407402 47 H 4.894164 6.874332 5.987933 4.915776 4.826606 48 H 3.557143 5.135882 4.550702 4.420697 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303112 0.0724360 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794382705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000013 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2917 2765. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2957 2780. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000087 -0.000000159 2 9 0.000000236 0.000000596 0.000000307 3 9 0.000000194 0.000000691 0.000000162 4 8 0.000000050 0.000000088 -0.000000030 5 7 0.000000231 -0.000000469 0.000000106 6 7 0.000000069 0.000000206 0.000000872 7 7 0.000000655 -0.000000505 0.000000457 8 7 -0.000000116 -0.000000095 -0.000000210 9 7 -0.000000420 -0.000001323 -0.000000556 10 6 0.000000267 -0.000000132 0.000000394 11 6 0.000000201 0.000000610 0.000001048 12 6 0.000000166 -0.000000082 0.000000170 13 6 0.000000004 0.000000263 0.000000113 14 6 0.000000043 0.000000288 -0.000000028 15 6 -0.000000087 0.000000458 -0.000000232 16 6 -0.000000091 0.000000075 -0.000000136 17 6 -0.000000170 -0.000000198 -0.000000272 18 6 -0.000000186 -0.000000241 -0.000000266 19 6 -0.000000629 -0.000000988 -0.000000730 20 6 -0.000000228 -0.000000478 -0.000000319 21 6 -0.000000226 -0.000000649 -0.000000293 22 6 -0.000000124 -0.000000938 -0.000000467 23 6 -0.000000347 -0.000000916 -0.000000400 24 6 -0.000000382 -0.000000744 -0.000000316 25 6 -0.000000197 -0.000000594 -0.000000379 26 6 0.000000131 0.000000420 0.000000197 27 6 0.000000178 0.000000465 0.000000102 28 6 0.000000130 0.000000699 0.000000241 29 6 0.000000293 0.000000838 0.000000294 30 6 0.000000313 0.000000806 0.000000314 31 6 0.000000181 0.000000633 0.000000291 32 1 0.000000206 -0.000000406 0.000000558 33 1 0.000000336 0.000000267 0.000000584 34 1 -0.000000052 -0.000000038 -0.000000055 35 1 0.000000054 0.000000415 0.000000018 36 1 -0.000000182 -0.000000288 -0.000000284 37 1 -0.000000242 -0.000000610 -0.000000289 38 1 -0.000000340 -0.000000979 -0.000000445 39 1 -0.000000392 -0.000000756 -0.000000512 40 1 -0.000000261 -0.000000386 -0.000000393 41 1 0.000000075 0.000000349 0.000000060 42 1 0.000000304 0.000000990 0.000000380 43 1 0.000000328 0.000000938 0.000000425 44 1 0.000000231 0.000000228 0.000000367 45 1 0.000000143 -0.000000039 0.000000229 46 1 -0.000000132 0.000000351 -0.000000335 47 1 -0.000000130 0.000000483 -0.000000368 48 1 -0.000000029 0.000000609 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001323 RMS 0.000000426 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 0.000000087 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= 1.32D-11 DEPred=-9.45D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.01725975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 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D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.300055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976143 7.927249 6.670271 2 9 0 -1.999793 10.813981 2.821635 3 9 0 2.357995 9.390884 -0.063526 4 8 0 1.085906 8.421966 4.459204 5 7 0 1.126908 11.192009 5.092805 6 7 0 2.131361 10.913709 5.954397 7 7 0 2.718927 12.602270 4.577026 8 7 0 -0.490007 7.382036 6.489529 9 7 0 3.765262 4.253771 11.995082 10 6 0 3.058246 11.782559 5.605746 11 6 0 1.499081 12.197917 4.282334 12 6 0 -0.103108 10.428077 5.111491 13 6 0 -0.055690 9.191855 4.174606 14 6 0 -1.349059 8.335755 4.370745 15 6 0 -1.361818 7.112868 3.442856 16 6 0 -1.474886 7.878240 5.800908 17 6 0 -2.192347 7.232023 8.032914 18 6 0 -0.872890 7.015627 7.765419 19 6 0 2.983663 4.723238 11.282503 20 6 0 0.122265 6.433587 8.683374 21 6 0 -0.113940 6.374973 10.060928 22 6 0 0.817871 5.813097 10.915496 23 6 0 2.013646 5.304242 10.400047 24 6 0 2.264809 5.365294 9.026975 25 6 0 1.323971 5.926340 8.180219 26 6 0 0.064270 9.651575 2.725016 27 6 0 1.173753 9.302391 1.959474 28 6 0 1.274974 9.743797 0.651904 29 6 0 0.308095 10.531845 0.054439 30 6 0 -0.803976 10.887745 0.806868 31 6 0 -0.902311 10.445328 2.112526 32 1 0 4.010733 11.832244 6.114363 33 1 0 0.857190 12.599550 3.511659 34 1 0 0.928650 7.988725 5.319977 35 1 0 -2.207879 8.968108 4.136640 36 1 0 -2.742469 7.007098 8.933753 37 1 0 -1.027037 6.786713 10.475324 38 1 0 0.628505 5.773599 11.981770 39 1 0 3.192730 4.971355 8.629065 40 1 0 1.513644 5.968880 7.114985 41 1 0 1.952164 8.688745 2.391546 42 1 0 0.426752 10.856163 -0.972139 43 1 0 -1.595485 11.502504 0.395457 44 1 0 -0.928339 11.083150 4.832831 45 1 0 -0.246589 10.104550 6.141771 46 1 0 -0.475968 6.499788 3.616241 47 1 0 -2.249461 6.504244 3.627339 48 1 0 -1.371539 7.421346 2.396170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475590 3.882960 5.598873 2.841878 0.000000 6 N 5.959700 5.185613 6.211744 3.088263 1.352301 7 N 7.659721 5.342817 5.654909 4.489497 2.188467 8 N 2.551626 5.245107 7.422205 2.772577 4.368197 9 N 9.343157 12.665873 13.182578 9.018994 10.136148 10 C 7.239508 5.854329 6.192827 4.061806 2.083728 11 C 6.630874 4.036216 5.244394 3.802605 1.344331 12 C 4.115612 2.998295 5.823538 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875228 2.438096 3.848373 15 C 3.699388 3.806726 5.596524 2.956020 5.055243 16 C 1.735502 4.215468 7.167332 2.941677 4.272213 17 C 1.718857 6.326526 9.535127 4.993427 5.945013 18 C 2.540487 6.335488 8.796184 4.092155 5.346422 19 C 8.188874 11.555011 12.284574 7.989961 9.143572 20 C 3.985441 7.619118 9.500124 4.767165 6.045169 21 C 4.700885 8.698770 10.849459 6.083513 7.030348 22 C 6.073394 9.922634 11.649527 6.968626 7.932965 23 C 6.759392 10.192999 11.238575 6.773073 7.976147 24 C 6.291680 9.294152 9.942398 5.621174 7.122017 25 C 4.977405 7.978149 9.001756 4.486734 6.107228 26 C 5.270906 2.370839 3.620097 2.358620 3.018038 27 C 6.426840 3.619339 2.345802 2.651700 3.659318 28 C 7.588979 4.071501 1.345110 4.034664 4.673419 29 C 7.831946 3.614321 2.348999 4.945557 5.146979 30 C 6.918262 2.344078 3.605030 4.794922 4.710641 31 C 5.604868 1.357647 4.059144 3.681562 3.682027 32 H 8.023370 6.928589 6.845298 4.787918 3.125689 33 H 6.819214 3.439003 5.032882 4.289797 2.133996 34 H 4.132128 4.774889 5.743796 0.976401 3.217443 35 H 2.844803 2.275914 6.218307 3.354302 4.120775 36 H 2.454512 7.238916 10.613585 6.056393 6.873023 37 H 4.424733 8.703109 11.371346 6.582726 7.281320 38 H 6.770798 10.780606 12.695079 7.988245 8.778691 39 H 7.115418 9.737803 9.787245 5.808026 7.447771 40 H 4.918452 7.365602 7.997128 3.640572 5.614254 41 H 6.570813 4.507722 2.585551 2.257605 3.774146 42 H 8.863672 4.503623 2.588884 5.988263 6.114455 43 H 7.352684 2.554187 4.505509 5.761390 5.438098 44 H 4.186813 2.294641 6.134988 3.358376 2.074483 45 H 3.531348 3.821037 6.767488 2.727208 2.041909 46 H 4.197097 4.643888 5.470875 2.616258 5.173624 47 H 3.436924 4.391505 6.571440 3.936284 5.960083 48 H 4.593325 3.476448 4.882480 3.361010 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430650 6.419172 0.000000 9 N 9.138615 11.216943 7.629185 0.000000 10 C 1.317411 1.358429 5.721519 9.899805 0.000000 11 C 2.201082 1.318472 5.658701 11.301837 2.086848 12 C 2.437044 3.602312 3.365568 10.023481 3.474633 13 C 3.303881 4.414903 2.970344 10.007207 4.296103 14 C 4.611630 5.898662 2.477256 10.047357 5.729749 15 C 5.740778 6.933423 3.180365 10.373136 6.783883 16 C 4.716212 6.434471 1.300155 8.886153 5.985906 17 C 6.047272 8.056260 2.302716 7.749959 7.359840 18 C 5.244080 7.367332 1.381575 6.857868 6.545354 19 C 8.212007 10.349524 6.489082 1.157180 9.058981 20 C 5.617408 7.852222 2.467263 5.384277 6.833979 21 C 6.519593 8.767984 3.729677 4.825832 7.691124 22 C 7.235607 9.480669 4.874556 3.504871 8.297421 23 C 7.158476 9.363023 5.087008 2.591484 8.126813 24 C 6.343773 8.507767 4.253809 3.506637 7.315439 25 C 5.520871 7.713426 2.875413 4.828102 6.628040 26 C 4.036675 4.379925 4.430530 11.347588 4.669431 27 C 4.412796 4.486462 5.193964 11.529003 4.795607 28 C 5.497138 5.065812 6.539950 12.845607 5.645986 29 C 6.187053 5.527437 7.208929 13.926420 6.320176 30 C 5.925701 5.437328 6.684401 13.786359 6.224683 31 C 4.917573 4.882574 5.358350 12.561311 5.447640 32 H 2.097936 2.150607 6.340486 9.595643 1.080922 33 H 3.229944 2.145013 6.156712 12.250607 3.146001 34 H 3.225607 5.004185 1.936107 8.158019 4.360048 35 H 5.091033 6.137955 3.317046 10.938853 6.149104 36 H 6.920433 8.950635 3.344905 7.700852 8.217600 37 H 6.888132 9.090812 4.065633 5.629528 8.084603 38 H 8.062787 10.287412 5.831196 3.485584 9.092025 39 H 6.602418 8.652998 4.894032 3.488953 7.453257 40 H 5.116627 7.203874 2.530380 5.641518 6.201811 41 H 4.204342 4.547519 4.946227 10.732392 4.596323 42 H 7.133436 6.252695 8.281697 14.929369 7.145036 43 H 6.718474 6.108123 7.438956 14.691258 6.991621 44 H 3.263187 3.959257 4.078606 10.952997 4.120611 45 H 2.518828 4.181067 2.755407 9.197163 3.744992 46 H 5.634523 6.954908 3.005719 9.655962 6.660065 47 H 6.637031 7.922922 3.472510 10.548016 7.742509 48 H 6.093267 6.951980 4.187390 11.338403 6.996039 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386049 1.551852 0.000000 14 C 4.799585 2.545370 1.563388 0.000000 15 C 5.894675 3.919095 2.561956 1.535120 0.000000 16 C 5.459868 2.976363 2.526768 1.506824 2.481731 17 C 7.235578 4.807743 4.826260 3.916739 4.666113 18 C 6.679391 4.390981 4.277583 3.673321 4.351213 19 C 10.347810 8.952918 8.929076 8.921612 9.276508 20 C 7.381888 5.363309 5.288543 4.937793 5.488802 21 C 8.360662 6.397241 6.525872 6.143970 6.774995 22 C 9.231945 7.472129 7.590699 7.341196 7.891818 23 C 9.231140 7.661798 7.625732 7.539916 7.941497 24 C 8.353604 6.824209 6.600968 6.600315 6.883954 25 C 7.386261 5.631987 5.349018 5.240464 5.573502 26 C 3.311763 2.515200 1.525466 2.537185 2.999010 27 C 3.726337 3.582283 2.535855 3.621215 3.663817 28 C 4.387819 4.717549 3.805883 4.764233 4.654447 29 C 4.697801 5.074803 4.347838 5.118542 5.095036 30 C 4.370296 4.385463 3.844169 4.417124 4.637814 31 C 3.680533 3.103677 2.557369 3.122409 3.617488 32 H 3.130246 4.461069 5.222079 6.632723 7.633726 33 H 1.080404 2.863028 3.589601 4.877039 5.918818 34 H 4.372573 2.656771 1.930887 2.491873 3.088196 35 H 4.918785 2.740785 2.164121 1.091901 2.153851 36 H 8.159108 5.768796 5.885696 4.952571 5.662802 37 H 8.603228 6.548578 6.813756 6.306276 7.047982 38 H 10.065340 8.330676 8.550111 8.270617 8.869502 39 H 8.601495 7.280913 6.943130 7.076745 7.226807 40 H 6.842881 5.149011 4.636400 4.618227 4.802241 41 H 4.011814 3.827208 2.732015 3.865217 3.817213 42 H 5.528081 6.121647 5.430623 6.168661 6.058336 43 H 5.016748 5.061873 4.689567 5.088413 5.348846 44 H 2.727292 1.089853 2.184439 2.817572 4.228839 45 H 3.299554 1.089373 2.176968 2.735071 4.180675 46 H 6.067386 4.219745 2.781300 2.168487 1.091173 47 H 6.848248 4.712324 3.512176 2.172051 1.091955 48 H 5.883342 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718025 3.027730 2.501161 3.716937 1.398887 22 C 5.973321 4.402731 3.771967 2.452171 2.418935 23 C 6.320395 5.197117 4.266402 1.434304 2.792796 24 C 5.541455 4.933464 3.763014 2.452833 2.418637 25 C 4.159885 3.753798 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764734 10.297667 6.772063 27 C 4.878536 7.245946 6.567118 10.543400 7.385560 28 C 6.128154 8.532915 7.915702 11.880036 8.763032 29 C 6.575906 8.988721 8.556736 12.921610 9.554515 30 C 5.869214 8.216302 7.963635 12.731311 9.095976 31 C 4.530115 6.858609 6.612028 11.486148 7.766586 32 H 6.769373 7.957454 7.055180 8.848870 7.132005 33 H 5.741951 7.651913 7.229651 11.266951 8.081203 34 H 2.453668 4.203956 3.189459 7.101985 3.792248 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821013 2.742556 2.723921 4.582050 2.157934 38 H 6.859798 5.067313 4.644829 2.671891 3.401658 39 H 6.183453 5.870696 4.631868 2.673201 3.401298 40 H 3.782032 4.021504 2.685943 4.591381 2.147494 41 H 4.901565 7.150108 6.297521 9.789707 6.929745 42 H 7.639268 10.054107 9.632431 13.940116 10.624539 43 H 6.509127 8.770634 8.658554 13.618180 9.865807 44 H 3.392246 5.164245 5.014767 9.866636 6.127714 45 H 2.565415 3.951431 3.545410 8.112963 4.480152 46 H 2.769609 4.794698 4.199919 8.596322 5.102754 47 H 2.685560 4.465649 4.390918 9.442410 5.585120 48 H 3.436812 5.699339 5.407596 10.257412 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036385 9.076662 9.033574 7.932797 6.724839 27 C 8.709850 9.618324 9.377307 8.163376 7.079404 28 C 10.089985 11.000031 10.736926 9.502257 8.441026 29 C 10.843778 11.852806 11.716157 10.537001 9.395264 30 C 10.318861 11.426583 11.451794 10.367501 9.138381 31 C 8.964732 10.094993 10.179222 9.145874 7.886348 32 H 7.897475 8.335189 8.060412 7.304314 6.809269 33 H 9.087429 10.043619 10.099940 9.205138 8.157516 34 H 5.115447 6.004620 5.847287 4.733872 3.548337 35 H 6.797508 8.066111 8.394966 7.543248 6.170645 36 H 2.929040 4.246054 5.260263 5.270393 4.274552 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272953 9.067177 8.694523 7.427786 6.444707 42 H 11.920654 12.919031 12.754163 11.554670 10.434262 43 H 11.041191 12.201019 12.310000 11.272548 10.010962 44 H 7.082596 8.235382 8.546633 7.776948 6.547564 45 H 5.411758 6.506773 6.803273 6.090326 4.907073 46 H 6.456054 7.444776 7.324447 6.170493 4.939486 47 H 6.779987 7.937471 8.092197 7.129650 5.816538 48 H 7.837409 8.941975 8.944476 7.836961 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640705 5.631316 6.456350 7.219643 7.227933 33 H 3.152472 3.657970 4.063012 4.065621 3.606334 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760883 4.035745 4.987519 5.043785 4.091862 36 H 7.308861 8.321402 9.603041 10.028559 9.212135 37 H 8.334606 9.148323 10.513952 11.153629 10.504630 38 H 10.052092 10.639365 12.022739 12.845419 12.372749 39 H 8.157788 8.204729 9.491527 10.619057 10.590755 40 H 5.910563 6.148749 7.488550 8.492662 8.328201 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980713 4.912089 4.966462 4.032621 45 H 3.460641 4.489147 5.708235 6.127468 5.420818 46 H 3.319624 3.649800 4.730401 5.436789 5.220568 47 H 4.009143 4.725441 5.636449 5.960560 5.409211 48 H 2.672754 3.194925 3.929412 4.240292 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486620 0.000000 33 H 3.113533 4.160248 0.000000 34 H 4.435658 4.990283 4.953264 0.000000 35 H 2.825548 7.126416 4.792976 3.492462 0.000000 36 H 7.857273 8.765656 8.580918 5.244052 5.209955 37 H 9.128933 8.357900 9.264557 5.643327 6.806746 38 H 11.025898 9.086974 10.880656 7.026831 8.932862 39 H 9.444523 7.352867 9.477971 5.018031 8.082233 40 H 7.134425 6.451026 7.575003 2.764786 5.631664 41 H 3.363252 5.289486 4.212839 3.180145 4.519884 42 H 3.383837 8.001011 4.830023 6.932881 6.050261 43 H 2.132238 8.015255 4.114589 6.555060 4.560114 44 H 2.794201 5.157316 2.689439 3.641592 2.568133 45 H 4.096452 4.594613 3.789570 2.556022 3.026336 46 H 4.243844 7.403121 6.244625 2.663194 3.059891 47 H 4.431886 8.588533 6.842325 3.894752 2.516295 48 H 3.073287 7.889857 5.746768 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316834 0.000000 38 H 4.709076 2.456949 0.000000 39 H 6.282012 4.950821 4.296449 0.000000 40 H 4.743450 4.291362 4.950474 2.471199 0.000000 41 H 8.226055 8.822745 10.110517 7.366454 5.468166 42 H 11.089904 12.235945 13.916786 11.595893 9.511491 43 H 9.717342 11.142959 13.115226 11.548819 9.243362 44 H 6.059936 7.092731 9.040045 8.291480 6.109604 45 H 4.859916 5.513331 7.323149 6.660723 4.598840 46 H 5.802613 6.887163 8.469314 6.397176 4.059758 47 H 5.352938 6.961968 8.866400 7.548805 5.158609 48 H 6.692611 8.111361 9.929702 8.104566 5.718493 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471057 5.965357 4.506799 0.000000 45 H 4.572003 7.185126 6.065800 1.770810 0.000000 46 H 3.491022 6.391099 6.054250 4.763606 4.407406 47 H 4.894168 6.874337 5.987934 4.915786 4.826600 48 H 3.557151 5.135886 4.550698 4.420696 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802251753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000038 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3151 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000091 0.000000094 -0.000000144 2 9 0.000000189 0.000000615 0.000000334 3 9 0.000000115 0.000000698 0.000000221 4 8 -0.000000049 0.000000174 0.000000022 5 7 -0.000000060 0.000000346 0.000000978 6 7 0.000000370 -0.000000712 -0.000000155 7 7 0.000000091 0.000000362 0.000001204 8 7 -0.000000050 -0.000000157 -0.000000168 9 7 -0.000000435 -0.000001321 -0.000000548 10 6 0.000000363 -0.000000141 0.000000561 11 6 0.000000630 -0.000000470 -0.000000168 12 6 0.000000120 0.000000454 0.000000437 13 6 0.000000225 0.000000054 0.000000132 14 6 -0.000000077 0.000000355 -0.000000140 15 6 -0.000000074 0.000000382 -0.000000312 16 6 -0.000000142 0.000000199 -0.000000171 17 6 -0.000000036 -0.000000155 -0.000000223 18 6 -0.000000221 -0.000000300 -0.000000175 19 6 -0.000000403 -0.000001128 -0.000000530 20 6 -0.000000250 -0.000000450 -0.000000425 21 6 -0.000000286 -0.000000724 -0.000000307 22 6 -0.000000498 -0.000000821 -0.000000329 23 6 -0.000000282 -0.000000942 -0.000000462 24 6 -0.000000281 -0.000000698 -0.000000561 25 6 -0.000000265 -0.000000418 -0.000000379 26 6 0.000000173 0.000000477 0.000000103 27 6 0.000000039 0.000000508 0.000000188 28 6 0.000000324 0.000000658 0.000000070 29 6 0.000000211 0.000000804 0.000000390 30 6 0.000000245 0.000000836 0.000000356 31 6 0.000000304 0.000000591 0.000000199 32 1 0.000000249 -0.000000420 0.000000609 33 1 0.000000359 0.000000244 0.000000678 34 1 -0.000000027 -0.000000029 -0.000000092 35 1 0.000000083 0.000000364 0.000000044 36 1 -0.000000216 -0.000000283 -0.000000324 37 1 -0.000000225 -0.000000712 -0.000000300 38 1 -0.000000363 -0.000001060 -0.000000421 39 1 -0.000000330 -0.000000708 -0.000000500 40 1 -0.000000230 -0.000000353 -0.000000347 41 1 0.000000080 0.000000326 0.000000076 42 1 0.000000334 0.000000989 0.000000343 43 1 0.000000348 0.000000944 0.000000433 44 1 0.000000209 0.000000123 0.000000440 45 1 0.000000086 -0.000000097 0.000000226 46 1 -0.000000114 0.000000347 -0.000000319 47 1 -0.000000108 0.000000529 -0.000000357 48 1 -0.000000034 0.000000626 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 RMS 0.000000438 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 0.000000080 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= 1.14D-11 DEPred=-6.30D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.71627409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469150D-03 Quartic linear search produced a step of -0.60562. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 -0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 -0.00000 -0.00000 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1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.555971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976142 7.927258 6.670275 2 9 0 -1.999781 10.813989 2.821646 3 9 0 2.357989 9.390871 -0.063531 4 8 0 1.085909 8.421954 4.459201 5 7 0 1.126919 11.192010 5.092789 6 7 0 2.131399 10.913702 5.954348 7 7 0 2.718908 12.602301 4.577000 8 7 0 -0.490008 7.382036 6.489535 9 7 0 3.765251 4.253763 11.995091 10 6 0 3.058264 11.782571 5.605693 11 6 0 1.499061 12.197939 4.282329 12 6 0 -0.103093 10.428070 5.111496 13 6 0 -0.055684 9.191850 4.174609 14 6 0 -1.349057 8.335756 4.370749 15 6 0 -1.361821 7.112868 3.442862 16 6 0 -1.474885 7.878244 5.800913 17 6 0 -2.192349 7.232029 8.032919 18 6 0 -0.872893 7.015628 7.765424 19 6 0 2.983654 4.723231 11.282511 20 6 0 0.122260 6.433585 8.683379 21 6 0 -0.113965 6.374930 10.060929 22 6 0 0.817844 5.813053 10.915498 23 6 0 2.013638 5.304236 10.400054 24 6 0 2.264821 5.365328 9.026988 25 6 0 1.323985 5.926376 8.180232 26 6 0 0.064275 9.651573 2.725019 27 6 0 1.173754 9.302383 1.959473 28 6 0 1.274973 9.743789 0.651903 29 6 0 0.308096 10.531843 0.054442 30 6 0 -0.803971 10.887748 0.806875 31 6 0 -0.902304 10.445330 2.112533 32 1 0 4.010764 11.832255 6.114286 33 1 0 0.857145 12.599581 3.511680 34 1 0 0.928654 7.988715 5.319976 35 1 0 -2.207874 8.968113 4.136644 36 1 0 -2.742474 7.007108 8.933756 37 1 0 -1.027078 6.786638 10.475321 38 1 0 0.628462 5.773523 11.981767 39 1 0 3.192757 4.971419 8.629082 40 1 0 1.513674 5.968946 7.115002 41 1 0 1.952162 8.688733 2.391542 42 1 0 0.426751 10.856161 -0.972137 43 1 0 -1.595478 11.502512 0.395466 44 1 0 -0.928332 11.083140 4.832850 45 1 0 -0.246555 10.104541 6.141778 46 1 0 -0.475976 6.499783 3.616248 47 1 0 -2.249468 6.504251 3.627344 48 1 0 -1.371540 7.421346 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651218 4.233781 4.797092 0.000000 5 N 5.475599 3.882943 5.598864 2.841888 0.000000 6 N 5.959729 5.185597 6.211701 3.088255 1.352301 7 N 7.659728 5.342786 5.654916 4.489529 2.188467 8 N 2.551626 5.245105 7.422208 2.772579 4.368210 9 N 9.343159 12.665870 13.182589 9.018998 10.136165 10 C 7.239532 5.854305 6.192795 4.061819 2.083728 11 C 6.630870 4.036187 5.244415 3.802636 1.344332 12 C 4.115613 2.998295 5.823539 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699387 3.806731 5.596524 2.956017 5.055244 16 C 1.735502 4.215465 7.167333 2.941679 4.272220 17 C 1.718857 6.326522 9.535128 4.993431 5.945027 18 C 2.540488 6.335485 8.796188 4.092159 5.346438 19 C 8.188875 11.555008 12.284583 7.989965 9.143590 20 C 3.985441 7.619115 9.500130 4.767170 6.045187 21 C 4.700884 8.698779 10.849477 6.083531 7.030396 22 C 6.073393 9.922641 11.649545 6.968643 7.933010 23 C 6.759393 10.192997 11.238584 6.773077 7.976165 24 C 6.291683 9.294139 9.942395 5.621163 7.122006 25 C 4.977408 7.978134 9.001751 4.486720 6.107212 26 C 5.270906 2.370839 3.620097 2.358620 3.018029 27 C 6.426839 3.619339 2.345802 2.651700 3.659311 28 C 7.588977 4.071502 1.345110 4.034664 4.673408 29 C 7.831943 3.614321 2.348999 4.945557 5.146964 30 C 6.918258 2.344078 3.605030 4.794922 4.710624 31 C 5.604865 1.357647 4.059144 3.681562 3.682011 32 H 8.023402 6.928564 6.845250 4.787926 3.125689 33 H 6.819195 3.438969 5.032940 4.289837 2.133996 34 H 4.132132 4.774888 5.743796 0.976401 3.217456 35 H 2.844803 2.275913 6.218304 3.354302 4.120774 36 H 2.454511 7.238911 10.613587 6.056397 6.873037 37 H 4.424730 8.703129 11.371372 6.582755 7.281391 38 H 6.770796 10.780621 12.695104 7.988269 8.778751 39 H 7.115421 9.737782 9.787232 5.808003 7.447738 40 H 4.918456 7.365576 7.997110 3.640536 5.614207 41 H 6.570813 4.507722 2.585551 2.257605 3.774144 42 H 8.863668 4.503623 2.588884 5.988262 6.114439 43 H 7.352680 2.554187 4.505509 5.761390 5.438079 44 H 4.186795 2.294644 6.135000 3.358376 2.074482 45 H 3.531362 3.821047 6.767483 2.727200 2.041910 46 H 4.197094 4.643893 5.470879 2.616256 5.173629 47 H 3.436922 4.391508 6.571438 3.936282 5.960085 48 H 4.593325 3.476455 4.882476 3.361004 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419198 0.000000 9 N 9.138646 11.216996 7.629186 0.000000 10 C 1.317411 1.358429 5.721548 9.899858 0.000000 11 C 2.201082 1.318472 5.658716 11.301869 2.086848 12 C 2.437045 3.602312 3.365564 10.023475 3.474633 13 C 3.303873 4.414913 2.970345 10.007207 4.296103 14 C 4.611633 5.898668 2.477256 10.047358 5.729755 15 C 5.740774 6.933433 3.180366 10.373138 6.783886 16 C 4.716230 6.434483 1.300155 8.886154 5.985926 17 C 6.047310 8.056279 2.302716 7.749960 7.359877 18 C 5.244115 7.367361 1.381575 6.857869 6.545394 19 C 8.212040 10.349576 6.489083 1.157180 9.059035 20 C 5.617446 7.852260 2.467263 5.384278 6.834027 21 C 6.519671 8.768055 3.729682 4.825832 7.691212 22 C 7.235679 9.480743 4.874560 3.504871 8.297509 23 C 7.158511 9.363072 5.087009 2.591484 8.126867 24 C 6.343767 8.507783 4.253806 3.506637 7.315451 25 C 5.520860 7.713434 2.875409 4.828102 6.628046 26 C 4.036649 4.379921 4.430531 11.347591 4.669411 27 C 4.412761 4.486470 5.193967 11.529009 4.795584 28 C 5.497098 5.065810 6.539953 12.845614 5.645953 29 C 6.187014 5.527418 7.208930 13.926425 6.320137 30 C 5.925669 5.437299 6.684401 13.786361 6.224646 31 C 4.917547 4.882551 5.358349 12.561312 5.447612 32 H 2.097936 2.150607 6.340521 9.595712 1.080922 33 H 3.229944 2.145013 6.156721 12.250634 3.146001 34 H 3.225612 5.004218 1.936111 8.158022 4.360070 35 H 5.091036 6.137949 3.317046 10.938854 6.149104 36 H 6.920475 8.950654 3.344905 7.700855 8.217640 37 H 6.888238 9.090904 4.065641 5.629527 8.084716 38 H 8.062880 10.287505 5.831201 3.485584 9.092135 39 H 6.602379 8.652991 4.894027 3.488954 7.453238 40 H 5.116572 7.203849 2.530370 5.641518 6.201774 41 H 4.204308 4.547543 4.946231 10.732400 4.596309 42 H 7.133395 6.252672 8.281698 14.929375 7.144994 43 H 6.718443 6.108084 7.438955 14.691259 6.991581 44 H 3.263191 3.959251 4.078590 10.952981 4.120610 45 H 2.518836 4.181065 2.755401 9.197144 3.744996 46 H 5.634518 6.954930 3.005718 9.655964 6.660074 47 H 6.637033 7.922931 3.472512 10.548021 7.742515 48 H 6.093252 6.951983 4.187390 11.338404 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386060 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561956 1.535120 0.000000 16 C 5.459873 2.976361 2.526768 1.506824 2.481731 17 C 7.235584 4.807742 4.826260 3.916739 4.666112 18 C 6.679406 4.390979 4.277585 3.673321 4.351213 19 C 10.347842 8.952912 8.929077 8.921613 9.276509 20 C 7.381910 5.363306 5.288545 4.937794 5.488802 21 C 8.360711 6.397261 6.525887 6.143975 6.774991 22 C 9.231996 7.472145 7.590712 7.341200 7.891815 23 C 9.231169 7.661793 7.625733 7.539917 7.941499 24 C 8.353607 6.824182 6.600955 6.600312 6.883960 25 C 7.386257 5.631957 5.349002 5.240460 5.573508 26 C 3.311768 2.515200 1.525465 2.537185 2.999011 27 C 3.726356 3.582283 2.535855 3.621214 3.663818 28 C 4.387831 4.717550 3.805883 4.764232 4.654448 29 C 4.697798 5.074804 4.347837 5.118541 5.095037 30 C 4.370279 4.385464 3.844169 4.417123 4.637816 31 C 3.680517 3.103678 2.557369 3.122408 3.617490 32 H 3.130246 4.461069 5.222076 6.632729 7.633727 33 H 1.080404 2.863027 3.589618 4.877041 5.918831 34 H 4.372601 2.656768 1.930886 2.491874 3.088194 35 H 4.918776 2.740787 2.164122 1.091901 2.153851 36 H 8.159112 5.768795 5.885697 4.952570 5.662801 37 H 8.603296 6.548618 6.813782 6.306286 7.047976 38 H 10.065406 8.330703 8.550131 8.270623 8.869497 39 H 8.601480 7.280871 6.943107 7.076739 7.226816 40 H 6.842850 5.148957 4.636368 4.618218 4.802254 41 H 4.011846 3.827208 2.732014 3.865217 3.817212 42 H 5.528077 6.121649 5.430623 6.168660 6.058337 43 H 5.016722 5.061875 4.689567 5.088412 5.348849 44 H 2.727285 1.089853 2.184438 2.817563 4.228834 45 H 3.299551 1.089373 2.176968 2.735078 4.180678 46 H 6.067405 4.219745 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320396 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452833 2.418638 25 C 4.159882 3.753803 2.486927 3.718359 1.398057 26 C 3.869732 6.254625 5.764735 10.297669 6.772065 27 C 4.878536 7.245947 6.567121 10.543406 7.385564 28 C 6.128155 8.532916 7.915705 11.880043 8.763037 29 C 6.575905 8.988720 8.556737 12.921615 9.554518 30 C 5.869212 8.216300 7.963634 12.731313 9.095977 31 C 4.530113 6.858607 6.612028 11.486148 7.766586 32 H 6.769398 7.957502 7.055229 8.848940 7.132064 33 H 5.741948 7.651903 7.229655 11.266976 8.081215 34 H 2.453671 4.203961 3.189465 7.101988 3.792253 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932289 37 H 4.821020 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067309 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782027 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150111 6.297526 9.789715 6.929751 42 H 7.639267 10.054105 9.632432 13.940121 10.624542 43 H 6.509125 8.770630 8.658553 13.618181 9.865807 44 H 3.392230 5.164226 5.014750 9.866620 6.127697 45 H 2.565420 3.951436 3.545407 8.112945 4.480142 46 H 2.769608 4.794695 4.199917 8.596323 5.102753 47 H 2.685561 4.465648 4.390919 9.442414 5.585121 48 H 3.436812 5.699338 5.407596 10.257412 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036400 9.076675 9.033577 7.932787 6.724827 27 C 8.709867 9.618340 9.377313 8.163370 7.079395 28 C 10.090001 11.000047 10.736932 9.502251 8.441018 29 C 10.843793 11.852820 11.716161 10.536994 9.395255 30 C 10.318873 11.426595 11.451795 10.367491 9.138370 31 C 8.964744 10.095004 10.179223 9.145863 7.886335 32 H 7.897580 8.335296 8.060481 7.304334 6.809282 33 H 9.087464 10.043656 10.099962 9.205140 8.157511 34 H 5.115465 6.004635 5.847291 4.733861 3.548322 35 H 6.797514 8.066116 8.394967 7.543244 6.170640 36 H 2.929031 4.246049 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272972 9.067195 8.694531 7.427781 6.444700 42 H 11.920668 12.919046 12.754168 11.554664 10.434254 43 H 11.041202 12.201030 12.310001 11.272538 10.010950 44 H 7.082601 8.235383 8.546617 7.776914 6.547527 45 H 5.411776 6.506782 6.803257 6.090286 4.907031 46 H 6.456048 7.444771 7.324448 6.170500 4.939494 47 H 6.779978 7.937464 8.092201 7.129664 5.816553 48 H 7.837406 8.941972 8.944477 7.836965 6.554091 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640681 5.631283 6.456305 7.219594 7.227889 33 H 3.152496 3.658019 4.063059 4.065647 3.606335 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308861 8.321403 9.603041 10.028557 9.212131 37 H 8.334632 9.148350 10.513978 11.153653 10.504653 38 H 10.052112 10.639388 12.022762 12.845440 12.372767 39 H 8.157769 8.204712 9.491512 10.619041 10.590737 40 H 5.910537 6.148725 7.488529 8.492641 8.328179 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980723 4.912101 4.966475 4.032632 45 H 3.460641 4.489143 5.708232 6.127470 5.420823 46 H 3.319629 3.649805 4.730406 5.436794 5.220574 47 H 4.009144 4.725440 5.636448 5.960559 5.409210 48 H 2.672754 3.194922 3.929409 4.240292 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486588 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990304 4.953295 0.000000 35 H 2.825546 7.126418 4.792961 3.492464 0.000000 36 H 7.857270 8.765710 8.580904 5.244057 5.209954 37 H 9.128956 8.358034 9.264605 5.643355 6.806757 38 H 11.025916 9.087108 10.880705 7.026852 8.932869 39 H 9.444503 7.352850 9.477961 5.018009 8.082226 40 H 7.134400 6.450991 7.574977 2.764748 5.631655 41 H 3.363251 5.289461 4.212898 3.180145 4.519883 42 H 3.383837 8.000956 4.830048 6.932881 6.050257 43 H 2.132238 8.015209 4.114573 6.555060 4.560111 44 H 2.794210 5.157316 2.689426 3.641586 2.568125 45 H 4.096457 4.594618 3.789564 2.556011 3.026351 46 H 4.243849 7.403127 6.244652 2.663192 3.059891 47 H 4.431886 8.588540 6.842329 3.894752 2.516294 48 H 3.073291 7.889846 5.746782 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316811 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822773 10.110541 7.366437 5.468143 42 H 11.089901 12.235969 13.916807 11.595878 9.511471 43 H 9.717337 11.142981 13.115242 11.548801 9.243340 44 H 6.059915 7.092754 9.040058 8.291434 6.109549 45 H 4.859922 5.513374 7.323171 6.660667 4.598773 46 H 5.802610 6.887154 8.469306 6.397187 4.059775 47 H 5.352937 6.961952 8.866387 7.548826 5.158638 48 H 6.692610 8.111357 9.929698 8.104572 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471065 5.965370 4.506810 0.000000 45 H 4.571995 7.185127 6.065807 1.770810 0.000000 46 H 3.491026 6.391104 6.054255 4.763602 4.407404 47 H 4.894167 6.874336 5.987934 4.915778 4.826606 48 H 3.557146 5.135886 4.550703 4.420696 4.742854 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798279139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000028 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2411 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1365 734. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000004 0.000000082 -0.000000122 2 9 0.000000228 0.000000596 0.000000315 3 9 0.000000177 0.000000684 0.000000175 4 8 0.000000057 0.000000121 0.000000002 5 7 0.000000140 0.000000058 0.000000482 6 7 0.000000229 -0.000000246 0.000000483 7 7 0.000000318 -0.000000069 0.000000742 8 7 -0.000000021 -0.000000058 -0.000000265 9 7 -0.000000511 -0.000001286 -0.000000619 10 6 0.000000321 -0.000000187 0.000000509 11 6 0.000000341 0.000000040 0.000000423 12 6 0.000000148 0.000000140 0.000000268 13 6 0.000000069 0.000000161 0.000000131 14 6 0.000000022 0.000000333 -0.000000041 15 6 -0.000000108 0.000000426 -0.000000275 16 6 -0.000000198 0.000000134 -0.000000207 17 6 -0.000000139 -0.000000219 -0.000000301 18 6 -0.000000281 -0.000000290 -0.000000047 19 6 -0.000000236 -0.000001211 -0.000000390 20 6 -0.000000236 -0.000000468 -0.000000342 21 6 -0.000000251 -0.000000622 -0.000000339 22 6 -0.000000506 -0.000000808 -0.000000347 23 6 -0.000000396 -0.000000886 -0.000000498 24 6 -0.000000294 -0.000000698 -0.000000635 25 6 -0.000000260 -0.000000544 -0.000000395 26 6 0.000000110 0.000000449 0.000000109 27 6 0.000000105 0.000000478 0.000000158 28 6 0.000000213 0.000000681 0.000000160 29 6 0.000000242 0.000000829 0.000000335 30 6 0.000000270 0.000000818 0.000000363 31 6 0.000000244 0.000000619 0.000000226 32 1 0.000000251 -0.000000417 0.000000595 33 1 0.000000383 0.000000260 0.000000671 34 1 -0.000000054 -0.000000007 -0.000000099 35 1 0.000000089 0.000000391 0.000000044 36 1 -0.000000188 -0.000000284 -0.000000314 37 1 -0.000000204 -0.000000677 -0.000000293 38 1 -0.000000339 -0.000001032 -0.000000398 39 1 -0.000000331 -0.000000750 -0.000000496 40 1 -0.000000230 -0.000000372 -0.000000360 41 1 0.000000073 0.000000340 0.000000067 42 1 0.000000321 0.000000988 0.000000355 43 1 0.000000339 0.000000937 0.000000432 44 1 0.000000264 0.000000208 0.000000420 45 1 0.000000084 -0.000000113 0.000000209 46 1 -0.000000113 0.000000349 -0.000000329 47 1 -0.000000106 0.000000514 -0.000000359 48 1 -0.000000032 0.000000611 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000034 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.14D-11 DEPred=-3.56D-11 R=-3.20D-01 Trust test=-3.20D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.52353698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 -0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 0.00000 -0.00000 -0.00000 1.92762 A27 1.94686 0.00000 0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88984 -0.00000 0.00000 -0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 -0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 -0.00000 0.00000 -0.00000 -0.00000 1.98311 A40 2.14017 -0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 -0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 -0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A47 2.20672 0.00000 0.00000 -0.00000 -0.00000 2.20672 A48 2.11288 -0.00000 0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 -0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 -0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 0.00000 0.00000 0.00000 0.00000 2.13544 A68 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 A69 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A70 2.09004 -0.00000 0.00000 -0.00000 -0.00000 2.09004 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06893 0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A74 2.13983 -0.00000 0.00000 -0.00000 -0.00000 2.13983 A75 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A76 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A77 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A78 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A79 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 0.00000 0.00000 0.00000 0.00000 2.15143 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 0.00000 0.00000 1.25201 D6 -0.85721 0.00000 0.00000 0.00000 0.00000 -0.85721 D7 -2.95498 0.00000 0.00000 0.00000 0.00000 -2.95497 D8 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D11 -3.13595 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-0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.324792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927256 6.670274 2 9 0 -1.999787 10.813984 2.821641 3 9 0 2.357990 9.390876 -0.063531 4 8 0 1.085910 8.421962 4.459203 5 7 0 1.126914 11.192013 5.092795 6 7 0 2.131383 10.913709 5.954367 7 7 0 2.718914 12.602293 4.577010 8 7 0 -0.490006 7.382037 6.489533 9 7 0 3.765251 4.253757 11.995089 10 6 0 3.058255 11.782572 5.605714 11 6 0 1.499068 12.197931 4.282328 12 6 0 -0.103099 10.428075 5.111493 13 6 0 -0.055685 9.191854 4.174608 14 6 0 -1.349055 8.335756 4.370748 15 6 0 -1.361816 7.112868 3.442861 16 6 0 -1.474883 7.878244 5.800911 17 6 0 -2.192347 7.232029 8.032918 18 6 0 -0.872890 7.015629 7.765423 19 6 0 2.983655 4.723226 11.282509 20 6 0 0.122263 6.433586 8.683378 21 6 0 -0.113954 6.374949 10.060930 22 6 0 0.817855 5.813071 10.915498 23 6 0 2.013639 5.304234 10.400052 24 6 0 2.264814 5.365308 9.026984 25 6 0 1.323979 5.926358 8.180227 26 6 0 0.064273 9.651574 2.725017 27 6 0 1.173754 9.302387 1.959473 28 6 0 1.274973 9.743792 0.651902 29 6 0 0.308093 10.531842 0.054439 30 6 0 -0.803975 10.887745 0.806871 31 6 0 -0.902308 10.445329 2.112529 32 1 0 4.010749 11.832258 6.114318 33 1 0 0.857163 12.599568 3.511668 34 1 0 0.928655 7.988722 5.319977 35 1 0 -2.207874 8.968111 4.136642 36 1 0 -2.742471 7.007106 8.933755 37 1 0 -1.027059 6.786673 10.475323 38 1 0 0.628479 5.773554 11.981769 39 1 0 3.192743 4.971384 8.629076 40 1 0 1.513660 5.968914 7.114995 41 1 0 1.952164 8.688740 2.391543 42 1 0 0.426748 10.856159 -0.972140 43 1 0 -1.595484 11.502506 0.395461 44 1 0 -0.928335 11.083145 4.832842 45 1 0 -0.246568 10.104546 6.141775 46 1 0 -0.475968 6.499786 3.616247 47 1 0 -2.249460 6.504247 3.627344 48 1 0 -1.371537 7.421345 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651218 4.233782 4.797093 0.000000 5 N 5.475594 3.882950 5.598869 2.841884 0.000000 6 N 5.959717 5.185604 6.211720 3.088258 1.352301 7 N 7.659724 5.342799 5.654917 4.489516 2.188467 8 N 2.551626 5.245106 7.422208 2.772580 4.368206 9 N 9.343158 12.665875 13.182590 9.019001 10.136167 10 C 7.239522 5.854315 6.192812 4.061814 2.083728 11 C 6.630871 4.036199 5.244406 3.802622 1.344331 12 C 4.115612 2.998295 5.823540 2.421511 1.448062 13 C 4.044332 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699388 3.806729 5.596522 2.956018 5.055243 16 C 1.735502 4.215466 7.167332 2.941679 4.272217 17 C 1.718857 6.326523 9.535128 4.993430 5.945022 18 C 2.540487 6.335486 8.796187 4.092159 5.346433 19 C 8.188875 11.555012 12.284585 7.989968 9.143590 20 C 3.985441 7.619117 9.500129 4.767170 6.045183 21 C 4.700884 8.698776 10.849471 6.083525 7.030378 22 C 6.073393 9.922639 11.649540 6.968638 7.932995 23 C 6.759393 10.193000 11.238585 6.773079 7.976164 24 C 6.291682 9.294147 9.942401 5.621172 7.122018 25 C 4.977407 7.978143 9.001756 4.486730 6.107225 26 C 5.270905 2.370839 3.620097 2.358620 3.018033 27 C 6.426839 3.619339 2.345802 2.651701 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673413 29 C 7.831943 3.614321 2.348999 4.945557 5.146972 30 C 6.918258 2.344078 3.605030 4.794922 4.710632 31 C 5.604865 1.357647 4.059144 3.681562 3.682019 32 H 8.023388 6.928575 6.845274 4.787924 3.125689 33 H 6.819202 3.438983 5.032915 4.289819 2.133996 34 H 4.132131 4.774889 5.743796 0.976401 3.217450 35 H 2.844803 2.275913 6.218304 3.354302 4.120774 36 H 2.454511 7.238912 10.613587 6.056397 6.873032 37 H 4.424731 8.703120 11.371362 6.582744 7.281362 38 H 6.770797 10.780616 12.695097 7.988261 8.778730 39 H 7.115420 9.737794 9.787243 5.808018 7.447761 40 H 4.918454 7.365590 7.997122 3.640556 5.614235 41 H 6.570813 4.507722 2.585552 2.257606 3.774146 42 H 8.863669 4.503623 2.588884 5.988263 6.114447 43 H 7.352680 2.554187 4.505509 5.761391 5.438088 44 H 4.186800 2.294643 6.134996 3.358376 2.074482 45 H 3.531355 3.821043 6.767486 2.727203 2.041910 46 H 4.197096 4.643891 5.470876 2.616256 5.173627 47 H 3.436924 4.391507 6.571437 3.936282 5.960084 48 H 4.593325 3.476453 4.882476 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430665 6.419189 0.000000 9 N 9.138643 11.216986 7.629187 0.000000 10 C 1.317411 1.358429 5.721538 9.899849 0.000000 11 C 2.201082 1.318472 5.658711 11.301866 2.086848 12 C 2.437045 3.602312 3.365566 10.023483 3.474633 13 C 3.303876 4.414909 2.970345 10.007211 4.296104 14 C 4.611632 5.898666 2.477256 10.047359 5.729753 15 C 5.740775 6.933429 3.180365 10.373135 6.783885 16 C 4.716223 6.434478 1.300156 8.886155 5.985918 17 C 6.047295 8.056272 2.302716 7.749960 7.359862 18 C 5.244103 7.367351 1.381575 6.857869 6.545379 19 C 8.212036 10.349565 6.489084 1.157180 9.059024 20 C 5.617434 7.852248 2.467263 5.384278 6.834011 21 C 6.519642 8.768028 3.729680 4.825833 7.691179 22 C 7.235654 9.480717 4.874559 3.504871 8.297478 23 C 7.158504 9.363060 5.087009 2.591484 8.126854 24 C 6.343779 8.507786 4.253808 3.506637 7.315457 25 C 5.520872 7.713439 2.875411 4.828102 6.628052 26 C 4.036660 4.379924 4.430531 11.347594 4.669420 27 C 4.412776 4.486468 5.193967 11.529012 4.795595 28 C 5.497116 5.065813 6.539952 12.845617 5.645970 29 C 6.187032 5.527429 7.208930 13.926428 6.320155 30 C 5.925683 5.437313 6.684401 13.786365 6.224663 31 C 4.917559 4.882561 5.358350 12.561316 5.447625 32 H 2.097935 2.150607 6.340509 9.595698 1.080922 33 H 3.229944 2.145013 6.156718 12.250632 3.146001 34 H 3.225609 5.004204 1.936111 8.158024 4.360061 35 H 5.091035 6.137951 3.317046 10.938855 6.149104 36 H 6.920459 8.950647 3.344905 7.700853 8.217624 37 H 6.888195 9.090866 4.065637 5.629528 8.084670 38 H 8.062846 10.287471 5.831199 3.485584 9.092094 39 H 6.602407 8.653006 4.894030 3.488954 7.453259 40 H 5.116604 7.203869 2.530375 5.641519 6.201800 41 H 4.204322 4.547535 4.946230 10.732402 4.596317 42 H 7.133414 6.252685 8.281698 14.929378 7.145014 43 H 6.718457 6.108102 7.438955 14.691263 6.991599 44 H 3.263189 3.959253 4.078597 10.952994 4.120610 45 H 2.518833 4.181066 2.755404 9.197158 3.744995 46 H 5.634519 6.954921 3.005718 9.655961 6.660070 47 H 6.637031 7.922927 3.472510 10.548015 7.742513 48 H 6.093258 6.951982 4.187390 11.338403 6.996035 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386054 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894679 3.919095 2.561955 1.535120 0.000000 16 C 5.459870 2.976362 2.526768 1.506824 2.481731 17 C 7.235583 4.807742 4.826261 3.916739 4.666112 18 C 6.679401 4.390981 4.277585 3.673321 4.351212 19 C 10.347837 8.952920 8.929080 8.921613 9.276507 20 C 7.381904 5.363309 5.288546 4.937794 5.488801 21 C 8.360693 6.397254 6.525881 6.143973 6.774992 22 C 9.231979 7.472141 7.590708 7.341199 7.891815 23 C 9.231164 7.661800 7.625736 7.539917 7.941497 24 C 8.353614 6.824198 6.600964 6.600314 6.883955 25 C 7.386265 5.631974 5.349012 5.240462 5.573504 26 C 3.311765 2.515200 1.525466 2.537184 2.999010 27 C 3.726347 3.582284 2.535855 3.621214 3.663816 28 C 4.387826 4.717550 3.805883 4.764232 4.654446 29 C 4.697800 5.074805 4.347838 5.118540 5.095035 30 C 4.370287 4.385464 3.844169 4.417123 4.637815 31 C 3.680523 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222078 6.632727 7.633727 33 H 1.080404 2.863028 3.589610 4.877039 5.918825 34 H 4.372588 2.656769 1.930886 2.491873 3.088195 35 H 4.918780 2.740786 2.164121 1.091901 2.153851 36 H 8.159111 5.768795 5.885697 4.952571 5.662801 37 H 8.603268 6.548602 6.813771 6.306281 7.047978 38 H 10.065383 8.330694 8.550124 8.270621 8.869498 39 H 8.601496 7.280895 6.943121 7.076743 7.226810 40 H 6.842870 5.148985 4.636385 4.618223 4.802246 41 H 4.011832 3.827208 2.732014 3.865216 3.817212 42 H 5.528079 6.121649 5.430623 6.168659 6.058335 43 H 5.016733 5.061875 4.689567 5.088412 5.348847 44 H 2.727289 1.089852 2.184439 2.817567 4.228836 45 H 3.299553 1.089373 2.176968 2.735075 4.180676 46 H 6.067396 4.219745 2.781300 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402729 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434305 2.792796 24 C 5.541455 4.933467 3.763015 2.452834 2.418638 25 C 4.159884 3.753801 2.486927 3.718360 1.398057 26 C 3.869732 6.254625 5.764735 10.297672 6.772066 27 C 4.878536 7.245947 6.567121 10.543408 7.385564 28 C 6.128154 8.532916 7.915704 11.880045 8.763037 29 C 6.575905 8.988720 8.556737 12.921617 9.554518 30 C 5.869212 8.216300 7.963635 12.731316 9.095978 31 C 4.530114 6.858607 6.612028 11.486152 7.766587 32 H 6.769388 7.957483 7.055211 8.848924 7.132044 33 H 5.741949 7.651907 7.229654 11.266974 8.081213 34 H 2.453670 4.203960 3.189464 7.101991 3.792253 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821017 2.742551 2.723922 4.582050 2.157934 38 H 6.859800 5.067311 4.644829 2.671892 3.401659 39 H 6.183452 5.870699 4.631868 2.673202 3.401298 40 H 3.782030 4.021508 2.685944 4.591382 2.147494 41 H 4.901566 7.150111 6.297525 9.789716 6.929751 42 H 7.639267 10.054106 9.632432 13.940123 10.624542 43 H 6.509125 8.770630 8.658553 13.618184 9.865808 44 H 3.392236 5.164233 5.014758 9.866632 6.127706 45 H 2.565418 3.951434 3.545409 8.112958 4.480148 46 H 2.769609 4.794697 4.199917 8.596321 5.102752 47 H 2.685560 4.465647 4.390917 9.442408 5.585118 48 H 3.436812 5.699338 5.407596 10.257411 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036395 9.076672 9.033579 7.932795 6.724836 27 C 8.709862 9.618336 9.377314 8.163377 7.079402 28 C 10.089996 11.000043 10.736933 9.502258 8.441024 29 C 10.843788 11.852817 11.716163 10.537001 9.395262 30 C 10.318869 11.426592 11.451798 10.367499 9.138377 31 C 8.964740 10.095001 10.179226 9.145871 7.886343 32 H 7.897540 8.335258 8.060463 7.304338 6.809286 33 H 9.087452 10.043645 10.099959 9.205146 8.157518 34 H 5.115459 6.004631 5.847292 4.733869 3.548332 35 H 6.797512 8.066114 8.394967 7.543246 6.170642 36 H 2.929035 4.246050 5.260265 5.270398 4.274556 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272966 9.067191 8.694531 7.427787 6.444706 42 H 11.920663 12.919042 12.754169 11.554670 10.434260 43 H 11.041198 12.201027 12.310003 11.272545 10.010958 44 H 7.082600 8.235385 8.546628 7.776933 6.547546 45 H 5.411770 6.506781 6.803268 6.090307 4.907052 46 H 6.456050 7.444772 7.324446 6.170495 4.939489 47 H 6.779980 7.937464 8.092195 7.129654 5.816543 48 H 7.837406 8.941973 8.944476 7.836962 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640693 5.631299 6.456327 7.219617 7.227910 33 H 3.152484 3.657997 4.063038 4.065636 3.606334 34 H 3.200945 3.616460 4.999113 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308861 8.321403 9.603041 10.028557 9.212132 37 H 8.334621 9.148339 10.513968 11.153643 10.504643 38 H 10.052105 10.639380 12.022755 12.845433 12.372761 39 H 8.157782 8.204725 9.491524 10.619053 10.590749 40 H 5.910552 6.148740 7.488542 8.492653 8.328191 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980720 4.912097 4.966470 4.032629 45 H 3.460641 4.489145 5.708234 6.127470 5.420821 46 H 3.319626 3.649802 4.730402 5.436791 5.220571 47 H 4.009143 4.725440 5.636447 5.960558 5.409210 48 H 2.672754 3.194923 3.929409 4.240291 3.855378 31 32 33 34 35 31 C 0.000000 32 H 6.486603 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990296 4.953281 0.000000 35 H 2.825546 7.126417 4.792967 3.492463 0.000000 36 H 7.857271 8.765689 8.580911 5.244056 5.209955 37 H 9.128946 8.357979 9.264585 5.643344 6.806752 38 H 11.025910 9.087058 10.880688 7.026845 8.932867 39 H 9.444516 7.352872 9.477974 5.018023 8.082230 40 H 7.134414 6.451017 7.574994 2.764769 5.631660 41 H 3.363251 5.289474 4.212871 3.180145 4.519882 42 H 3.383837 8.000982 4.830037 6.932881 6.050258 43 H 2.132238 8.015230 4.114580 6.555060 4.560111 44 H 2.794207 5.157316 2.689432 3.641588 2.568129 45 H 4.096456 4.594616 3.789567 2.556014 3.026345 46 H 4.243847 7.403124 6.244639 2.663192 3.059891 47 H 4.431886 8.588537 6.842326 3.894752 2.516295 48 H 3.073289 7.889851 5.746775 3.763167 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316821 0.000000 38 H 4.709070 2.456948 0.000000 39 H 6.282018 4.950821 4.296449 0.000000 40 H 4.743457 4.291362 4.950474 2.471198 0.000000 41 H 8.226058 8.822762 10.110534 7.366450 5.468157 42 H 11.089902 12.235959 13.916800 11.595889 9.511483 43 H 9.717338 11.142971 13.115237 11.548812 9.243352 44 H 6.059923 7.092744 9.040054 8.291459 6.109577 45 H 4.859920 5.513356 7.323164 6.660696 4.598806 46 H 5.802612 6.887158 8.469308 6.397180 4.059765 47 H 5.352936 6.961958 8.866390 7.548812 5.158621 48 H 6.692610 8.111358 9.929699 8.104568 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471062 5.965366 4.506806 0.000000 45 H 4.571998 7.185127 6.065805 1.770810 0.000000 46 H 3.491023 6.391101 6.054253 4.763603 4.407404 47 H 4.894166 6.874335 5.987933 4.915781 4.826603 48 H 3.557147 5.135885 4.550701 4.420697 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797161957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000008 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2739 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3067 800. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 0.000000124 -0.000000154 2 9 0.000000235 0.000000612 0.000000314 3 9 0.000000152 0.000000696 0.000000190 4 8 0.000000010 0.000000141 -0.000000011 5 7 0.000000362 0.000000023 0.000000424 6 7 0.000000123 -0.000000273 0.000000335 7 7 0.000000279 -0.000000013 0.000000618 8 7 -0.000000155 -0.000000135 -0.000000124 9 7 -0.000000444 -0.000001305 -0.000000571 10 6 0.000000250 -0.000000278 0.000000582 11 6 0.000000304 0.000000095 0.000000663 12 6 0.000000185 0.000000138 0.000000265 13 6 0.000000081 0.000000187 0.000000083 14 6 -0.000000026 0.000000327 -0.000000105 15 6 -0.000000060 0.000000433 -0.000000261 16 6 0.000000074 0.000000036 -0.000000032 17 6 -0.000000135 -0.000000205 -0.000000231 18 6 -0.000000061 -0.000000210 -0.000000430 19 6 -0.000000546 -0.000001047 -0.000000647 20 6 -0.000000244 -0.000000489 -0.000000357 21 6 -0.000000260 -0.000000703 -0.000000332 22 6 -0.000000263 -0.000000929 -0.000000422 23 6 -0.000000307 -0.000000925 -0.000000458 24 6 -0.000000320 -0.000000718 -0.000000342 25 6 -0.000000292 -0.000000463 -0.000000381 26 6 0.000000152 0.000000431 0.000000190 27 6 0.000000127 0.000000478 0.000000145 28 6 0.000000222 0.000000657 0.000000181 29 6 0.000000265 0.000000831 0.000000325 30 6 0.000000276 0.000000820 0.000000338 31 6 0.000000210 0.000000622 0.000000274 32 1 0.000000286 -0.000000404 0.000000587 33 1 0.000000378 0.000000258 0.000000682 34 1 -0.000000053 -0.000000050 -0.000000073 35 1 0.000000040 0.000000408 0.000000014 36 1 -0.000000216 -0.000000279 -0.000000284 37 1 -0.000000250 -0.000000679 -0.000000289 38 1 -0.000000361 -0.000001050 -0.000000432 39 1 -0.000000350 -0.000000694 -0.000000496 40 1 -0.000000231 -0.000000329 -0.000000359 41 1 0.000000075 0.000000336 0.000000057 42 1 0.000000313 0.000000988 0.000000362 43 1 0.000000345 0.000000943 0.000000423 44 1 0.000000194 0.000000201 0.000000385 45 1 0.000000126 -0.000000072 0.000000238 46 1 -0.000000134 0.000000354 -0.000000321 47 1 -0.000000138 0.000000491 -0.000000361 48 1 -0.000000036 0.000000619 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 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= -4.68D-11 DEPred=-5.32D-12 R= 8.80D+00 Trust test= 8.80D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.14578446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.259051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927259 6.670275 2 9 0 -1.999778 10.813993 2.821650 3 9 0 2.357982 9.390866 -0.063537 4 8 0 1.085912 8.421952 4.459199 5 7 0 1.126923 11.192012 5.092786 6 7 0 2.131411 10.913700 5.954334 7 7 0 2.718904 12.602311 4.576993 8 7 0 -0.490006 7.382037 6.489536 9 7 0 3.765243 4.253758 11.995099 10 6 0 3.058270 11.782574 5.605677 11 6 0 1.499055 12.197947 4.282330 12 6 0 -0.103087 10.428069 5.111497 13 6 0 -0.055681 9.191850 4.174609 14 6 0 -1.349054 8.335757 4.370750 15 6 0 -1.361820 7.112868 3.442863 16 6 0 -1.474882 7.878245 5.800913 17 6 0 -2.192349 7.232030 8.032918 18 6 0 -0.872892 7.015628 7.765425 19 6 0 2.983648 4.723227 11.282517 20 6 0 0.122259 6.433585 8.683381 21 6 0 -0.113973 6.374919 10.060929 22 6 0 0.817834 5.813040 10.915499 23 6 0 2.013634 5.304234 10.400059 24 6 0 2.264824 5.365337 9.026995 25 6 0 1.323990 5.926386 8.180237 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173752 9.302381 1.959470 28 6 0 1.274969 9.743787 0.651899 29 6 0 0.308092 10.531842 0.054441 30 6 0 -0.803973 10.887749 0.806876 31 6 0 -0.902303 10.445332 2.112534 32 1 0 4.010774 11.832257 6.114263 33 1 0 0.857132 12.599592 3.511688 34 1 0 0.928658 7.988714 5.319974 35 1 0 -2.207871 8.968114 4.136645 36 1 0 -2.742475 7.007109 8.933755 37 1 0 -1.027091 6.786618 10.475320 38 1 0 0.628446 5.773501 11.981767 39 1 0 3.192765 4.971437 8.629091 40 1 0 1.513685 5.968964 7.115008 41 1 0 1.952160 8.688729 2.391537 42 1 0 0.426745 10.856159 -0.972138 43 1 0 -1.595480 11.502515 0.395470 44 1 0 -0.928328 11.083137 4.832857 45 1 0 -0.246544 10.104537 6.141779 46 1 0 -0.475974 6.499783 3.616249 47 1 0 -2.249467 6.504251 3.627346 48 1 0 -1.371538 7.421345 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475601 3.882939 5.598866 2.841891 0.000000 6 N 5.959738 5.185592 6.211693 3.088253 1.352301 7 N 7.659730 5.342777 5.654924 4.489536 2.188467 8 N 2.551626 5.245105 7.422210 2.772582 4.368212 9 N 9.343159 12.665872 13.182601 9.019005 10.136174 10 C 7.239539 5.854298 6.192791 4.061821 2.083728 11 C 6.630869 4.036179 5.244427 3.802644 1.344332 12 C 4.115614 2.998295 5.823541 2.421511 1.448062 13 C 4.044333 2.870777 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875225 2.438096 3.848375 15 C 3.699386 3.806734 5.596520 2.956016 5.055244 16 C 1.735502 4.215465 7.167332 2.941680 4.272222 17 C 1.718857 6.326521 9.535128 4.993434 5.945031 18 C 2.540488 6.335484 8.796190 4.092163 5.346442 19 C 8.188875 11.555009 12.284594 7.989972 9.143597 20 C 3.985441 7.619115 9.500134 4.767174 6.045192 21 C 4.700883 8.698782 10.849485 6.083540 7.030409 22 C 6.073392 9.922644 11.649555 6.968652 7.933023 23 C 6.759393 10.192998 11.238593 6.773083 7.976172 24 C 6.291684 9.294137 9.942401 5.621165 7.122005 25 C 4.977409 7.978132 9.001754 4.486720 6.107209 26 C 5.270905 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034664 4.673408 29 C 7.831941 3.614321 2.348999 4.945557 5.146963 30 C 6.918255 2.344078 3.605030 4.794922 4.710622 31 C 5.604863 1.357647 4.059144 3.681562 3.682009 32 H 8.023412 6.928557 6.845241 4.787926 3.125689 33 H 6.819189 3.438960 5.032963 4.289848 2.133996 34 H 4.132135 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275914 6.218301 3.354302 4.120774 36 H 2.454510 7.238909 10.613587 6.056400 6.873041 37 H 4.424729 8.703133 11.371382 6.582766 7.281410 38 H 6.770795 10.780624 12.695116 7.988279 8.778770 39 H 7.115423 9.737779 9.787236 5.808002 7.447732 40 H 4.918459 7.365572 7.997110 3.640531 5.614196 41 H 6.570813 4.507722 2.585551 2.257605 3.774147 42 H 8.863665 4.503623 2.588884 5.988262 6.114438 43 H 7.352677 2.554187 4.505509 5.761390 5.438076 44 H 4.186790 2.294645 6.135006 3.358376 2.074482 45 H 3.531366 3.821049 6.767483 2.727197 2.041911 46 H 4.197093 4.643896 5.470877 2.616254 5.173630 47 H 3.436920 4.391511 6.571434 3.936281 5.960085 48 H 4.593323 3.476460 4.882471 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430679 6.419204 0.000000 9 N 9.138658 11.217016 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899878 0.000000 11 C 2.201082 1.318472 5.658720 11.301883 2.086848 12 C 2.437045 3.602312 3.365562 10.023476 3.474633 13 C 3.303870 4.414915 2.970345 10.007212 4.296103 14 C 4.611633 5.898669 2.477257 10.047360 5.729756 15 C 5.740772 6.933436 3.180366 10.373140 6.783886 16 C 4.716235 6.434487 1.300155 8.886155 5.985931 17 C 6.047322 8.056285 2.302716 7.749960 7.359888 18 C 5.244125 7.367369 1.381575 6.857869 6.545405 19 C 8.212052 10.349594 6.489084 1.157180 9.059054 20 C 5.617457 7.852271 2.467263 5.384278 6.834040 21 C 6.519694 8.768076 3.729683 4.825832 7.691237 22 C 7.235701 9.480765 4.874561 3.504871 8.297535 23 C 7.158523 9.363088 5.087010 2.591484 8.126884 24 C 6.343766 8.507790 4.253806 3.506637 7.315456 25 C 5.520858 7.713438 2.875408 4.828102 6.628048 26 C 4.036643 4.379922 4.430532 11.347597 4.669407 27 C 4.412754 4.486475 5.193969 11.529018 4.795580 28 C 5.497090 5.065814 6.539954 12.845624 5.645948 29 C 6.187007 5.527417 7.208931 13.926433 6.320130 30 C 5.925662 5.437294 6.684401 13.786367 6.224638 31 C 4.917541 4.882546 5.358350 12.561316 5.447605 32 H 2.097936 2.150607 6.340530 9.595737 1.080922 33 H 3.229944 2.145012 6.156724 12.250646 3.146001 34 H 3.225612 5.004226 1.936115 8.158027 4.360075 35 H 5.091038 6.137948 3.317046 10.938855 6.149104 36 H 6.920489 8.950660 3.344906 7.700854 8.217653 37 H 6.888269 9.090930 4.065643 5.629527 8.084749 38 H 8.062909 10.287533 5.831203 3.485584 9.092168 39 H 6.602370 8.652992 4.894026 3.488954 7.453234 40 H 5.116558 7.203843 2.530369 5.641518 6.201764 41 H 4.204301 4.547553 4.946233 10.732410 4.596308 42 H 7.133388 6.252671 8.281699 14.929384 7.144986 43 H 6.718437 6.108077 7.438955 14.691263 6.991572 44 H 3.263192 3.959249 4.078585 10.952979 4.120610 45 H 2.518838 4.181065 2.755397 9.197141 3.744998 46 H 5.634515 6.954935 3.005719 9.655966 6.660074 47 H 6.637032 7.922933 3.472512 10.548021 7.742516 48 H 6.093249 6.951984 4.187391 11.338406 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386063 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976360 2.526768 1.506824 2.481731 17 C 7.235586 4.807742 4.826261 3.916738 4.666110 18 C 6.679410 4.390978 4.277586 3.673322 4.351212 19 C 10.347854 8.952912 8.929080 8.921615 9.276511 20 C 7.381917 5.363305 5.288546 4.937794 5.488802 21 C 8.360725 6.397267 6.525892 6.143977 6.774990 22 C 9.232011 7.472150 7.590718 7.341202 7.891815 23 C 9.231180 7.661793 7.625736 7.539918 7.941500 24 C 8.353610 6.824176 6.600954 6.600313 6.883963 25 C 7.386258 5.631950 5.349001 5.240460 5.573511 26 C 3.311771 2.515201 1.525466 2.537184 2.999011 27 C 3.726365 3.582285 2.535855 3.621213 3.663816 28 C 4.387840 4.717551 3.805883 4.764230 4.654445 29 C 4.697802 5.074806 4.347837 5.118539 5.095036 30 C 4.370278 4.385466 3.844169 4.417123 4.637817 31 C 3.680515 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461069 5.222075 6.632731 7.633726 33 H 1.080404 2.863027 3.589624 4.877042 5.918836 34 H 4.372608 2.656767 1.930886 2.491874 3.088193 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159114 5.768795 5.885697 4.952570 5.662799 37 H 8.603314 6.548629 6.813790 6.306288 7.047974 38 H 10.065426 8.330711 8.550138 8.270625 8.869495 39 H 8.601478 7.280861 6.943105 7.076739 7.226820 40 H 6.842843 5.148944 4.636362 4.618218 4.802259 41 H 4.011858 3.827209 2.732014 3.865215 3.817209 42 H 5.528081 6.121650 5.430623 6.168658 6.058335 43 H 5.016717 5.061876 4.689567 5.088411 5.348850 44 H 2.727283 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735079 4.180678 46 H 6.067410 4.219744 2.781301 2.168487 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718029 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763015 2.452834 2.418638 25 C 4.159882 3.753804 2.486928 3.718360 1.398057 26 C 3.869732 6.254626 5.764736 10.297675 6.772067 27 C 4.878536 7.245948 6.567123 10.543414 7.385568 28 C 6.128154 8.532916 7.915706 11.880052 8.763041 29 C 6.575904 8.988719 8.556738 12.921622 9.554521 30 C 5.869211 8.216298 7.963635 12.731318 9.095978 31 C 4.530113 6.858606 6.612028 11.486152 7.766587 32 H 6.769404 7.957516 7.055243 8.848963 7.132082 33 H 5.741948 7.651900 7.229655 11.266987 8.081219 34 H 2.453673 4.203965 3.189469 7.101994 3.792257 35 H 2.120113 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821021 2.742543 2.723922 4.582049 2.157934 38 H 6.859802 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782027 4.021514 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297528 9.789724 6.929756 42 H 7.639266 10.054104 9.632432 13.940129 10.624544 43 H 6.509124 8.770628 8.658552 13.618185 9.865808 44 H 3.392225 5.164220 5.014744 9.866617 6.127692 45 H 2.565420 3.951438 3.545405 8.112941 4.480139 46 H 2.769609 4.794694 4.199917 8.596325 5.102754 47 H 2.685560 4.465645 4.390918 9.442414 5.585120 48 H 3.436812 5.699336 5.407596 10.257415 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036406 9.076682 9.033581 7.932789 6.724828 27 C 8.709874 9.618349 9.377319 8.163373 7.079397 28 C 10.090009 11.000056 10.736939 9.502256 8.441020 29 C 10.843798 11.852827 11.716167 10.536997 9.395256 30 C 10.318878 11.426600 11.451799 10.367493 9.138370 31 C 8.964748 10.095008 10.179226 9.145863 7.886335 32 H 7.897611 8.335329 8.060503 7.304341 6.809286 33 H 9.087473 10.043667 10.099970 9.205143 8.157511 34 H 5.115474 6.004643 5.847296 4.733862 3.548322 35 H 6.797515 8.066117 8.394967 7.543244 6.170639 36 H 2.929028 4.246046 5.260266 5.270403 4.274563 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272980 9.067205 8.694539 7.427785 6.444702 42 H 11.920674 12.919053 12.754174 11.554667 10.434256 43 H 11.041205 12.201034 12.310004 11.272539 10.010950 44 H 7.082601 8.235383 8.546613 7.776905 6.547517 45 H 5.411780 6.506784 6.803253 6.090275 4.907019 46 H 6.456047 7.444771 7.324450 6.170504 4.939498 47 H 6.779974 7.937461 8.092200 7.129667 5.816557 48 H 7.837405 8.941972 8.944479 7.836968 6.554093 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640675 5.631276 6.456296 7.219584 7.227880 33 H 3.152505 3.658037 4.063079 4.065661 3.606339 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760879 4.035740 4.987514 5.043779 4.091856 36 H 7.308861 8.321404 9.603041 10.028555 9.212129 37 H 8.334639 9.148359 10.513986 11.153660 10.504659 38 H 10.052120 10.639398 12.022773 12.845449 12.372774 39 H 8.157769 8.204714 9.491515 10.619043 10.590737 40 H 5.910533 6.148723 7.488528 8.492639 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980727 4.912106 4.966480 4.032637 45 H 3.460641 4.489143 5.708233 6.127471 5.420825 46 H 3.319629 3.649804 4.730405 5.436794 5.220575 47 H 4.009144 4.725438 5.636446 5.960557 5.409210 48 H 2.672754 3.194920 3.929406 4.240291 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486580 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990307 4.953303 0.000000 35 H 2.825545 7.126419 4.792958 3.492464 0.000000 36 H 7.857268 8.765727 8.580900 5.244061 5.209953 37 H 9.128962 8.358072 9.264617 5.643366 6.806759 38 H 11.025922 9.087149 10.880719 7.026862 8.932871 39 H 9.444503 7.352847 9.477961 5.018008 8.082226 40 H 7.134397 6.450981 7.574973 2.764741 5.631654 41 H 3.363251 5.289456 4.212918 3.180145 4.519880 42 H 3.383837 8.000945 4.830062 6.932881 6.050255 43 H 2.132238 8.015199 4.114572 6.555060 4.560110 44 H 2.794213 5.157317 2.689422 3.641584 2.568125 45 H 4.096459 4.594620 3.789562 2.556006 3.026355 46 H 4.243851 7.403126 6.244660 2.663190 3.059891 47 H 4.431887 8.588540 6.842332 3.894751 2.516294 48 H 3.073293 7.889842 5.746789 3.763164 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316804 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282026 4.950821 4.296449 0.000000 40 H 4.743467 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822783 10.110553 7.366440 5.468141 42 H 11.089900 12.235976 13.916816 11.595880 9.511470 43 H 9.717335 11.142985 13.115248 11.548800 9.243337 44 H 6.059909 7.092758 9.040061 8.291422 6.109534 45 H 4.859924 5.513385 7.323178 6.660651 4.598754 46 H 5.802609 6.887151 8.469305 6.397193 4.059782 47 H 5.352934 6.961945 8.866382 7.548832 5.158646 48 H 6.692608 8.111356 9.929697 8.104576 5.718505 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471068 5.965376 4.506814 0.000000 45 H 4.571994 7.185129 6.065810 1.770810 0.000000 46 H 3.491023 6.391104 6.054257 4.763601 4.407401 47 H 4.894164 6.874334 5.987934 4.915777 4.826606 48 H 3.557142 5.135884 4.550705 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794402437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000018 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3511 3433. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 0.000000154 0.000000018 -0.000000165 2 9 0.000000239 0.000000586 0.000000302 3 9 0.000000219 0.000000689 0.000000142 4 8 -0.000000003 0.000000033 0.000000056 5 7 0.000000124 -0.000000183 0.000000583 6 7 0.000000083 -0.000000014 0.000000355 7 7 0.000000661 -0.000000057 0.000000711 8 7 -0.000000030 -0.000000023 -0.000000367 9 7 -0.000000413 -0.000001330 -0.000000551 10 6 0.000000235 -0.000000236 0.000000574 11 6 0.000000226 -0.000000067 0.000000588 12 6 0.000000219 0.000000088 0.000000286 13 6 0.000000063 0.000000356 0.000000054 14 6 0.000000021 0.000000269 0.000000028 15 6 -0.000000089 0.000000469 -0.000000246 16 6 -0.000000299 0.000000202 -0.000000346 17 6 -0.000000201 -0.000000183 -0.000000279 18 6 -0.000000355 -0.000000336 0.000000108 19 6 -0.000000573 -0.000001025 -0.000000677 20 6 -0.000000197 -0.000000479 -0.000000335 21 6 -0.000000238 -0.000000654 -0.000000282 22 6 -0.000000215 -0.000000884 -0.000000439 23 6 -0.000000344 -0.000000913 -0.000000422 24 6 -0.000000358 -0.000000750 -0.000000392 25 6 -0.000000196 -0.000000584 -0.000000360 26 6 0.000000140 0.000000441 0.000000143 27 6 0.000000085 0.000000488 0.000000172 28 6 0.000000158 0.000000664 0.000000262 29 6 0.000000271 0.000000860 0.000000277 30 6 0.000000258 0.000000808 0.000000361 31 6 0.000000283 0.000000566 0.000000320 32 1 0.000000221 -0.000000375 0.000000575 33 1 0.000000332 0.000000292 0.000000531 34 1 -0.000000005 0.000000009 -0.000000106 35 1 0.000000091 0.000000402 0.000000031 36 1 -0.000000151 -0.000000293 -0.000000309 37 1 -0.000000224 -0.000000616 -0.000000297 38 1 -0.000000332 -0.000000985 -0.000000447 39 1 -0.000000394 -0.000000758 -0.000000504 40 1 -0.000000260 -0.000000391 -0.000000418 41 1 0.000000070 0.000000362 0.000000045 42 1 0.000000310 0.000000993 0.000000356 43 1 0.000000328 0.000000942 0.000000414 44 1 0.000000253 0.000000200 0.000000371 45 1 0.000000114 -0.000000043 0.000000193 46 1 -0.000000132 0.000000349 -0.000000340 47 1 -0.000000122 0.000000493 -0.000000364 48 1 -0.000000029 0.000000605 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001330 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000082 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= 5.59D-11 DEPred=-1.26D-11 R=-4.44D+00 Trust test=-4.44D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.58045977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 -0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 0.00000 0.00000 1.89947 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 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0.00000 0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 0.00000 -0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000049 0.000004 NO Predicted change in Energy=-6.423037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927256 6.670274 2 9 0 -1.999798 10.813972 2.821628 3 9 0 2.358001 9.390889 -0.063522 4 8 0 1.085907 8.421974 4.459207 5 7 0 1.126902 11.192013 5.092807 6 7 0 2.131347 10.913719 5.954411 7 7 0 2.718926 12.602271 4.577034 8 7 0 -0.490006 7.382036 6.489529 9 7 0 3.765261 4.253756 11.995074 10 6 0 3.058234 11.782568 5.605764 11 6 0 1.499085 12.197913 4.282330 12 6 0 -0.103115 10.428082 5.111488 13 6 0 -0.055691 9.191858 4.174606 14 6 0 -1.349058 8.335754 4.370744 15 6 0 -1.361811 7.112865 3.442858 16 6 0 -1.474885 7.878242 5.800908 17 6 0 -2.192343 7.232031 8.032918 18 6 0 -0.872888 7.015631 7.765420 19 6 0 2.983663 4.723226 11.282496 20 6 0 0.122267 6.433588 8.683373 21 6 0 -0.113928 6.374990 10.060930 22 6 0 0.817882 5.813110 10.915496 23 6 0 2.013646 5.304235 10.400042 24 6 0 2.264800 5.365271 9.026968 25 6 0 1.323964 5.926322 8.180214 26 6 0 0.064270 9.651576 2.725015 27 6 0 1.173756 9.302395 1.959476 28 6 0 1.274977 9.743799 0.651905 29 6 0 0.308096 10.531842 0.054437 30 6 0 -0.803978 10.887738 0.806863 31 6 0 -0.902314 10.445323 2.112522 32 1 0 4.010715 11.832257 6.114392 33 1 0 0.857202 12.599539 3.511644 34 1 0 0.928651 7.988732 5.319980 35 1 0 -2.207879 8.968104 4.136637 36 1 0 -2.742465 7.007109 8.933757 37 1 0 -1.027017 6.786745 10.475328 38 1 0 0.628524 5.773624 11.981771 39 1 0 3.192713 4.971316 8.629054 40 1 0 1.513629 5.968849 7.114978 41 1 0 1.952168 8.688753 2.391550 42 1 0 0.426753 10.856159 -0.972142 43 1 0 -1.595490 11.502493 0.395449 44 1 0 -0.928345 11.083154 4.832823 45 1 0 -0.246601 10.104557 6.141768 46 1 0 -0.475960 6.499789 3.616244 47 1 0 -2.249452 6.504239 3.627341 48 1 0 -1.371533 7.421342 2.396171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909018 0.000000 3 F 8.714316 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475581 3.882965 5.598873 2.841874 0.000000 6 N 5.959685 5.185618 6.211755 3.088264 1.352301 7 N 7.659712 5.342829 5.654910 4.489490 2.188467 8 N 2.551626 5.245108 7.422204 2.772576 4.368197 9 N 9.343157 12.665878 13.182574 9.018994 10.136155 10 C 7.239494 5.854338 6.192839 4.061805 2.083728 11 C 6.630869 4.036226 5.244383 3.802593 1.344331 12 C 4.115606 2.998295 5.823538 2.421511 1.448061 13 C 4.044329 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994126 5.875229 2.438097 3.848372 15 C 3.699393 3.806724 5.596525 2.956021 5.055242 16 C 1.735502 4.215466 7.167333 2.941677 4.272210 17 C 1.718857 6.326525 9.535127 4.993425 5.945006 18 C 2.540487 6.335488 8.796183 4.092154 5.346418 19 C 8.188874 11.555015 12.284570 7.989961 9.143578 20 C 3.985440 7.619119 9.500122 4.767164 6.045169 21 C 4.700886 8.698768 10.849452 6.083506 7.030335 22 C 6.073395 9.922633 11.649520 6.968621 7.932957 23 C 6.759392 10.193003 11.238572 6.773073 7.976151 24 C 6.291679 9.294159 9.942400 5.621180 7.122034 25 C 4.977404 7.978156 9.001759 4.486741 6.107244 26 C 5.270905 2.370839 3.620097 2.358620 3.018041 27 C 6.426839 3.619339 2.345802 2.651701 3.659319 28 C 7.588979 4.071501 1.345110 4.034665 4.673421 29 C 7.831946 3.614321 2.348999 4.945557 5.146983 30 C 6.918261 2.344078 3.605030 4.794922 4.710647 31 C 5.604866 1.357647 4.059144 3.681562 3.682032 32 H 8.023353 6.928598 6.845317 4.787920 3.125689 33 H 6.819214 3.439014 5.032856 4.289782 2.133996 34 H 4.132126 4.774889 5.743796 0.976401 3.217440 35 H 2.844803 2.275912 6.218308 3.354302 4.120776 36 H 2.454512 7.238915 10.613585 6.056391 6.873014 37 H 4.424735 8.703102 11.371336 6.582715 7.281297 38 H 6.770800 10.780604 12.695070 7.988237 8.778676 39 H 7.115416 9.737813 9.787250 5.808037 7.447798 40 H 4.918449 7.365612 7.997136 3.640588 5.614283 41 H 6.570813 4.507722 2.585551 2.257606 3.774144 42 H 8.863672 4.503623 2.588884 5.988263 6.114459 43 H 7.352683 2.554187 4.505509 5.761390 5.438104 44 H 4.186811 2.294641 6.134984 3.358375 2.074483 45 H 3.531337 3.821034 6.767489 2.727210 2.041908 46 H 4.197102 4.643886 5.470875 2.616259 5.173622 47 H 3.436931 4.391503 6.571441 3.936284 5.960082 48 H 4.593330 3.476445 4.882482 3.361011 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430646 6.419169 0.000000 9 N 9.138621 11.216944 7.629185 0.000000 10 C 1.317411 1.358429 5.721514 9.899807 0.000000 11 C 2.201082 1.318472 5.658699 11.301840 2.086848 12 C 2.437044 3.602312 3.365572 10.023492 3.474632 13 C 3.303883 4.414902 2.970345 10.007210 4.296105 14 C 4.611629 5.898662 2.477255 10.047356 5.729749 15 C 5.740779 6.933422 3.180362 10.373128 6.783884 16 C 4.716205 6.434467 1.300156 8.886153 5.985901 17 C 6.047256 8.056250 2.302716 7.749959 7.359824 18 C 5.244070 7.367325 1.381575 6.857868 6.545343 19 C 8.212012 10.349524 6.489082 1.157180 9.058981 20 C 5.617402 7.852216 2.467263 5.384277 6.833971 21 C 6.519572 8.767964 3.729676 4.825832 7.691099 22 C 7.235590 9.480652 4.874555 3.504871 8.297400 23 C 7.158478 9.363021 5.087008 2.591484 8.126811 24 C 6.343792 8.507779 4.253810 3.506637 7.315454 25 C 5.520888 7.713438 2.875415 4.828102 6.628054 26 C 4.036682 4.379928 4.430530 11.347589 4.669439 27 C 4.412805 4.486462 5.193964 11.529002 4.795616 28 C 5.497149 5.065816 6.539950 12.845605 5.645999 29 C 6.187064 5.527446 7.208928 13.926420 6.320190 30 C 5.925711 5.437340 6.684401 13.786360 6.224697 31 C 4.917581 4.882583 5.358350 12.561313 5.447651 32 H 2.097936 2.150607 6.340481 9.595642 1.080922 33 H 3.229944 2.145013 6.156712 12.250611 3.146001 34 H 3.225605 5.004178 1.936107 8.158019 4.360044 35 H 5.091031 6.137958 3.317047 10.938853 6.149104 36 H 6.920415 8.950623 3.344905 7.700851 8.217582 37 H 6.888096 9.090781 4.065630 5.629529 8.084564 38 H 8.062762 10.287387 5.831194 3.485584 9.091994 39 H 6.602452 8.653023 4.894033 3.488953 7.453289 40 H 5.116662 7.203900 2.530383 5.641518 6.201843 41 H 4.204349 4.547513 4.946226 10.732389 4.596329 42 H 7.133448 6.252705 8.281697 14.929368 7.145052 43 H 6.718483 6.108137 7.438956 14.691260 6.991635 44 H 3.263185 3.959258 4.078614 10.953011 4.120610 45 H 2.518825 4.181066 2.755413 9.197178 3.744990 46 H 5.634523 6.954904 3.005715 9.655952 6.660065 47 H 6.637030 7.922922 3.472506 10.548005 7.742509 48 H 6.093270 6.951981 4.187388 11.338395 6.996043 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.386044 1.551852 0.000000 14 C 4.799584 2.545370 1.563388 0.000000 15 C 5.894671 3.919095 2.561956 1.535120 0.000000 16 C 5.459865 2.976363 2.526768 1.506824 2.481731 17 C 7.235573 4.807740 4.826258 3.916739 4.666115 18 C 6.679387 4.390983 4.277583 3.673321 4.351212 19 C 10.347813 8.952928 8.929079 8.921611 9.276500 20 C 7.381886 5.363314 5.288544 4.937793 5.488798 21 C 8.360649 6.397237 6.525867 6.143969 6.774994 22 C 9.231935 7.472129 7.590696 7.341195 7.891816 23 C 9.231141 7.661807 7.625734 7.539915 7.941491 24 C 8.353616 6.824226 6.600975 6.600315 6.883944 25 C 7.386273 5.632005 5.349025 5.240465 5.573493 26 C 3.311760 2.515200 1.525466 2.537185 2.999009 27 C 3.726327 3.582283 2.535855 3.621215 3.663818 28 C 4.387811 4.717548 3.805883 4.764233 4.654448 29 C 4.697800 5.074803 4.347838 5.118542 5.095036 30 C 4.370300 4.385463 3.844169 4.417124 4.637813 31 C 3.680537 3.103677 2.557369 3.122408 3.617486 32 H 3.130247 4.461068 5.222082 6.632723 7.633728 33 H 1.080404 2.863029 3.589593 4.877038 5.918812 34 H 4.372564 2.656772 1.930887 2.491873 3.088195 35 H 4.918787 2.740784 2.164121 1.091901 2.153851 36 H 8.159103 5.768792 5.885694 4.952572 5.662805 37 H 8.603206 6.548565 6.813746 6.306273 7.047984 38 H 10.065324 8.330670 8.550105 8.270615 8.869501 39 H 8.601516 7.280937 6.943142 7.076746 7.226795 40 H 6.842904 5.149037 4.636414 4.618228 4.802228 41 H 4.011799 3.827207 2.732015 3.865218 3.817215 42 H 5.528080 6.121647 5.430623 6.168661 6.058336 43 H 5.016756 5.061873 4.689567 5.088412 5.348844 44 H 2.727296 1.089852 2.184439 2.817574 4.228840 45 H 3.299555 1.089373 2.176968 2.735069 4.180674 46 H 6.067379 4.219745 2.781300 2.168487 1.091173 47 H 6.848245 4.712324 3.512176 2.172051 1.091955 48 H 5.883338 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606429 5.700695 0.000000 20 C 3.598128 2.533382 1.473684 4.227099 0.000000 21 C 4.718025 3.027732 2.501161 3.716937 1.398887 22 C 5.973321 4.402733 3.771967 2.452171 2.418935 23 C 6.320395 5.197117 4.266402 1.434304 2.792796 24 C 5.541456 4.933463 3.763014 2.452833 2.418637 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764734 10.297668 6.772063 27 C 4.878536 7.245945 6.567117 10.543399 7.385559 28 C 6.128154 8.532915 7.915701 11.880035 8.763031 29 C 6.575906 8.988721 8.556736 12.921609 9.554515 30 C 5.869213 8.216301 7.963635 12.731313 9.095976 31 C 4.530114 6.858608 6.612028 11.486150 7.766587 32 H 6.769366 7.957434 7.055166 8.848868 7.131993 33 H 5.741951 7.651913 7.229651 11.266955 8.081204 34 H 2.453667 4.203954 3.189458 7.101985 3.792247 35 H 2.120113 4.265582 4.331561 9.799714 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742560 2.723921 4.582050 2.157934 38 H 6.859797 5.067316 4.644829 2.671891 3.401658 39 H 6.183454 5.870694 4.631868 2.673201 3.401298 40 H 3.782033 4.021501 2.685942 4.591382 2.147494 41 H 4.901565 7.150108 6.297520 9.789704 6.929743 42 H 7.639268 10.054107 9.632430 13.940115 10.624538 43 H 6.509126 8.770633 8.658554 13.618182 9.865808 44 H 3.392250 5.164247 5.014773 9.866650 6.127723 45 H 2.565413 3.951425 3.545412 8.112978 4.480159 46 H 2.769610 4.794701 4.199917 8.596312 5.102749 47 H 2.685560 4.465652 4.390917 9.442400 5.585115 48 H 3.436812 5.699341 5.407596 10.257404 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783336 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036380 9.076658 9.033575 7.932803 6.724845 27 C 8.709844 9.618319 9.377306 8.163380 7.079408 28 C 10.089979 11.000025 10.736924 9.502260 8.441029 29 C 10.843773 11.852802 11.716156 10.537005 9.395268 30 C 10.318857 11.426580 11.451795 10.367506 9.138386 31 C 8.964728 10.094990 10.179224 9.145879 7.886354 32 H 7.897444 8.335162 8.060407 7.304330 6.809283 33 H 9.087422 10.043614 10.099943 9.205149 8.157526 34 H 5.115441 6.004615 5.847287 4.733878 3.548344 35 H 6.797508 8.066111 8.394966 7.543249 6.170646 36 H 2.929044 4.246056 5.260263 5.270391 4.274549 37 H 1.083974 2.131986 3.383658 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272946 9.067171 8.694520 7.427789 6.444711 42 H 11.920649 12.919027 12.754162 11.554673 10.434266 43 H 11.041188 12.201017 12.310002 11.272553 10.010967 44 H 7.082598 8.235386 8.546646 7.776967 6.547583 45 H 5.411756 6.506775 6.803286 6.090348 4.907095 46 H 6.456052 7.444772 7.324439 6.170481 4.939475 47 H 6.779988 7.937469 8.092188 7.129635 5.816524 48 H 7.837407 8.941972 8.944470 7.836953 6.554079 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426949 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640716 5.631329 6.456368 7.219662 7.227949 33 H 3.152461 3.657949 4.062991 4.065608 3.606331 34 H 3.200945 3.616459 4.999113 5.880344 5.636885 35 H 2.760883 4.035745 4.987520 5.043785 4.091861 36 H 7.308860 8.321401 9.603041 10.028559 9.212134 37 H 8.334597 9.148313 10.513943 11.153620 10.504623 38 H 10.052086 10.639357 12.022731 12.845412 12.372744 39 H 8.157798 8.204737 9.491534 10.619064 10.590763 40 H 5.910574 6.148760 7.488559 8.492670 8.328210 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734512 3.980710 4.912085 4.966458 4.032618 45 H 3.460640 4.489148 5.708235 6.127468 5.420817 46 H 3.319623 3.649801 4.730401 5.436788 5.220567 47 H 4.009143 4.725442 5.636450 5.960560 5.409210 48 H 2.672754 3.194927 3.929413 4.240292 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486633 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990281 4.953254 0.000000 35 H 2.825548 7.126416 4.792980 3.492462 0.000000 36 H 7.857272 8.765633 8.580919 5.244049 5.209956 37 H 9.128925 8.357853 9.264542 5.643316 6.806744 38 H 11.025893 9.086936 10.880646 7.026823 8.932861 39 H 9.444532 7.352902 9.477989 5.018042 8.082235 40 H 7.134435 6.451059 7.575021 2.764804 5.631666 41 H 3.363251 5.289498 4.212814 3.180145 4.519885 42 H 3.383837 8.001032 4.830010 6.932881 6.050262 43 H 2.132238 8.015272 4.114593 6.555060 4.560114 44 H 2.794198 5.157314 2.689444 3.641594 2.568135 45 H 4.096451 4.594610 3.789573 2.556026 3.026332 46 H 4.243842 7.403122 6.244614 2.663193 3.059891 47 H 4.431884 8.588533 6.842321 3.894751 2.516295 48 H 3.073286 7.889863 5.746761 3.763169 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316844 0.000000 38 H 4.709081 2.456949 0.000000 39 H 6.282009 4.950821 4.296449 0.000000 40 H 4.743445 4.291362 4.950475 2.471199 0.000000 41 H 8.226055 8.822735 10.110507 7.366461 5.468178 42 H 11.089904 12.235937 13.916779 11.595899 9.511498 43 H 9.717342 11.142953 13.115221 11.548827 9.243370 44 H 6.059937 7.092724 9.040045 8.291505 6.109630 45 H 4.859910 5.513317 7.323145 6.660753 4.598872 46 H 5.802617 6.887165 8.469312 6.397160 4.059741 47 H 5.352942 6.961975 8.866400 7.548785 5.158588 48 H 6.692614 8.111362 9.929700 8.104555 5.718482 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471054 5.965353 4.506796 0.000000 45 H 4.572004 7.185125 6.065798 1.770810 0.000000 46 H 3.491023 6.391098 6.054248 4.763607 4.407406 47 H 4.894169 6.874338 5.987932 4.915788 4.826598 48 H 3.557153 5.135886 4.550696 4.420697 4.742849 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303109 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4802518008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000040 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3513 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000248 0.000000148 -0.000000139 2 9 0.000000201 0.000000629 0.000000313 3 9 0.000000122 0.000000692 0.000000214 4 8 -0.000000006 0.000000197 -0.000000068 5 7 0.000000327 0.000000066 0.000000415 6 7 0.000000233 -0.000000415 0.000000378 7 7 0.000000119 -0.000000025 0.000000776 8 7 -0.000000091 -0.000000188 -0.000000080 9 7 -0.000000480 -0.000001289 -0.000000587 10 6 0.000000327 -0.000000211 0.000000498 11 6 0.000000377 0.000000207 0.000000439 12 6 0.000000124 0.000000228 0.000000307 13 6 0.000000133 0.000000036 0.000000151 14 6 -0.000000038 0.000000341 -0.000000142 15 6 -0.000000072 0.000000399 -0.000000282 16 6 0.000000024 0.000000067 0.000000023 17 6 -0.000000046 -0.000000165 -0.000000266 18 6 -0.000000091 -0.000000240 -0.000000420 19 6 -0.000000356 -0.000001155 -0.000000486 20 6 -0.000000256 -0.000000453 -0.000000403 21 6 -0.000000288 -0.000000708 -0.000000347 22 6 -0.000000467 -0.000000855 -0.000000364 23 6 -0.000000299 -0.000000932 -0.000000469 24 6 -0.000000292 -0.000000684 -0.000000522 25 6 -0.000000299 -0.000000423 -0.000000407 26 6 0.000000179 0.000000443 0.000000169 27 6 0.000000127 0.000000480 0.000000136 28 6 0.000000270 0.000000673 0.000000114 29 6 0.000000245 0.000000805 0.000000363 30 6 0.000000274 0.000000833 0.000000340 31 6 0.000000209 0.000000652 0.000000198 32 1 0.000000268 -0.000000437 0.000000585 33 1 0.000000399 0.000000228 0.000000737 34 1 -0.000000073 -0.000000061 -0.000000057 35 1 0.000000048 0.000000386 0.000000026 36 1 -0.000000233 -0.000000272 -0.000000295 37 1 -0.000000243 -0.000000711 -0.000000295 38 1 -0.000000369 -0.000001066 -0.000000403 39 1 -0.000000318 -0.000000696 -0.000000500 40 1 -0.000000224 -0.000000331 -0.000000328 41 1 0.000000082 0.000000317 0.000000073 42 1 0.000000322 0.000000982 0.000000362 43 1 0.000000352 0.000000940 0.000000435 44 1 0.000000193 0.000000163 0.000000419 45 1 0.000000110 -0.000000077 0.000000266 46 1 -0.000000118 0.000000350 -0.000000312 47 1 -0.000000122 0.000000509 -0.000000362 48 1 -0.000000036 0.000000622 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 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 0.000000284 RMS 0.000000068 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= 0.00D+00 DEPred=-6.42D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.08945349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53330 0.46670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 -0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 -0.00000 0.00000 -0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 -0.00000 0.00000 2.04785 R39 2.64030 0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 -0.00000 0.00000 2.04803 R42 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 -0.00000 0.00000 -0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 0.00000 2.00715 A10 2.12440 -0.00000 -0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 -0.00000 0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89947 -0.00000 -0.00000 0.00000 -0.00000 1.89947 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 -0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 -0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 -0.00000 0.00000 2.15955 A42 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A43 2.11015 -0.00000 -0.00000 -0.00000 -0.00000 2.11015 A44 2.24454 0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 -0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A47 2.20672 -0.00000 -0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10776 0.00000 0.00000 -0.00000 0.00000 2.10776 A52 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A53 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.674625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976139 7.927261 6.670276 2 9 0 -1.999789 10.813981 2.821638 3 9 0 2.357993 9.390879 -0.063529 4 8 0 1.085910 8.421964 4.459204 5 7 0 1.126911 11.192013 5.092797 6 7 0 2.131375 10.913712 5.954375 7 7 0 2.718914 12.602291 4.577016 8 7 0 -0.490006 7.382036 6.489532 9 7 0 3.765252 4.253754 11.995084 10 6 0 3.058249 11.782573 5.605724 11 6 0 1.499070 12.197929 4.282329 12 6 0 -0.103103 10.428076 5.111492 13 6 0 -0.055686 9.191855 4.174607 14 6 0 -1.349056 8.335755 4.370747 15 6 0 -1.361814 7.112866 3.442861 16 6 0 -1.474883 7.878244 5.800911 17 6 0 -2.192345 7.232034 8.032919 18 6 0 -0.872890 7.015630 7.765423 19 6 0 2.983656 4.723224 11.282505 20 6 0 0.122263 6.433587 8.683377 21 6 0 -0.113948 6.374958 10.060930 22 6 0 0.817860 5.813078 10.915498 23 6 0 2.013640 5.304233 10.400049 24 6 0 2.264810 5.365299 9.026980 25 6 0 1.323975 5.926349 8.180224 26 6 0 0.064273 9.651575 2.725017 27 6 0 1.173754 9.302389 1.959473 28 6 0 1.274974 9.743793 0.651903 29 6 0 0.308094 10.531842 0.054439 30 6 0 -0.803976 10.887743 0.806869 31 6 0 -0.902309 10.445327 2.112527 32 1 0 4.010741 11.832260 6.114333 33 1 0 0.857168 12.599564 3.511664 34 1 0 0.928654 7.988723 5.319977 35 1 0 -2.207875 8.968108 4.136640 36 1 0 -2.742468 7.007113 8.933758 37 1 0 -1.027049 6.786688 10.475325 38 1 0 0.628489 5.773568 11.981769 39 1 0 3.192735 4.971368 8.629070 40 1 0 1.513653 5.968900 7.114992 41 1 0 1.952165 8.688743 2.391545 42 1 0 0.426750 10.856159 -0.972140 43 1 0 -1.595485 11.502502 0.395458 44 1 0 -0.928338 11.083146 4.832839 45 1 0 -0.246574 10.104548 6.141773 46 1 0 -0.475965 6.499786 3.616248 47 1 0 -2.249457 6.504244 3.627344 48 1 0 -1.371533 7.421342 2.396174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714314 5.416610 0.000000 4 O 4.651216 4.233781 4.797093 0.000000 5 N 5.475588 3.882953 5.598870 2.841882 0.000000 6 N 5.959707 5.185606 6.211726 3.088258 1.352301 7 N 7.659718 5.342805 5.654917 4.489512 2.188467 8 N 2.551626 5.245107 7.422207 2.772579 4.368205 9 N 9.343158 12.665876 13.182586 9.019000 10.136166 10 C 7.239513 5.854320 6.192817 4.061812 2.083728 11 C 6.630866 4.036204 5.244403 3.802617 1.344331 12 C 4.115607 2.998295 5.823539 2.421511 1.448061 13 C 4.044330 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848373 15 C 3.699391 3.806729 5.596523 2.956018 5.055243 16 C 1.735502 4.215465 7.167332 2.941678 4.272215 17 C 1.718857 6.326522 9.535127 4.993429 5.945016 18 C 2.540487 6.335486 8.796186 4.092158 5.346429 19 C 8.188874 11.555013 12.284581 7.989966 9.143589 20 C 3.985441 7.619118 9.500128 4.767169 6.045180 21 C 4.700885 8.698774 10.849467 6.083521 7.030370 22 C 6.073394 9.922638 11.649536 6.968635 7.932988 23 C 6.759392 10.193001 11.238582 6.773078 7.976163 24 C 6.291681 9.294150 9.942400 5.621173 7.122023 25 C 4.977406 7.978145 9.001757 4.486732 6.107230 26 C 5.270904 2.370839 3.620097 2.358620 3.018034 27 C 6.426838 3.619339 2.345802 2.651700 3.659315 28 C 7.588977 4.071502 1.345110 4.034665 4.673415 29 C 7.831943 3.614321 2.348999 4.945557 5.146974 30 C 6.918257 2.344078 3.605030 4.794922 4.710635 31 C 5.604864 1.357647 4.059144 3.681562 3.682021 32 H 8.023378 6.928579 6.845282 4.787923 3.125689 33 H 6.819200 3.438989 5.032906 4.289813 2.133996 34 H 4.132129 4.774889 5.743795 0.976401 3.217450 35 H 2.844802 2.275913 6.218304 3.354302 4.120775 36 H 2.454511 7.238911 10.613586 6.056395 6.873024 37 H 4.424732 8.703117 11.371357 6.582738 7.281349 38 H 6.770798 10.780613 12.695091 7.988256 8.778719 39 H 7.115419 9.737798 9.787244 5.808022 7.447770 40 H 4.918453 7.365594 7.997125 3.640563 5.614245 41 H 6.570812 4.507722 2.585551 2.257605 3.774145 42 H 8.863668 4.503623 2.588884 5.988263 6.114449 43 H 7.352679 2.554187 4.505509 5.761390 5.438091 44 H 4.186798 2.294643 6.134994 3.358376 2.074482 45 H 3.531348 3.821041 6.767486 2.727204 2.041909 46 H 4.197099 4.643892 5.470877 2.616256 5.173626 47 H 3.436929 4.391507 6.571438 3.936282 5.960084 48 H 4.593328 3.476453 4.882476 3.361007 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430662 6.419186 0.000000 9 N 9.138641 11.216980 7.629186 0.000000 10 C 1.317411 1.358429 5.721535 9.899843 0.000000 11 C 2.201082 1.318472 5.658710 11.301863 2.086848 12 C 2.437044 3.602312 3.365568 10.023486 3.474633 13 C 3.303877 4.414909 2.970346 10.007211 4.296104 14 C 4.611631 5.898666 2.477256 10.047358 5.729752 15 C 5.740775 6.933429 3.180363 10.373131 6.783885 16 C 4.716219 6.434476 1.300156 8.886154 5.985915 17 C 6.047285 8.056264 2.302716 7.749959 7.359852 18 C 5.244096 7.367345 1.381575 6.857868 6.545372 19 C 8.212033 10.349559 6.489083 1.157180 9.059018 20 C 5.617429 7.852243 2.467263 5.384278 6.834004 21 C 6.519629 8.768016 3.729679 4.825832 7.691163 22 C 7.235642 9.480705 4.874558 3.504871 8.297464 23 C 7.158501 9.363055 5.087009 2.591484 8.126847 24 C 6.343784 8.507788 4.253808 3.506637 7.315459 25 C 5.520877 7.713441 2.875411 4.828102 6.628055 26 C 4.036664 4.379925 4.430531 11.347593 4.669424 27 C 4.412781 4.486469 5.193966 11.529010 4.795599 28 C 5.497122 5.065815 6.539952 12.845614 5.645975 29 C 6.187037 5.527433 7.208930 13.926426 6.320162 30 C 5.925688 5.437319 6.684401 13.786364 6.224670 31 C 4.917562 4.882566 5.358350 12.561315 5.447630 32 H 2.097936 2.150607 6.340505 9.595690 1.080922 33 H 3.229944 2.145013 6.156718 12.250629 3.146001 34 H 3.225609 5.004201 1.936111 8.158023 4.360060 35 H 5.091034 6.137953 3.317047 10.938854 6.149105 36 H 6.920447 8.950638 3.344905 7.700853 8.217612 37 H 6.888175 9.090849 4.065636 5.629528 8.084648 38 H 8.062830 10.287454 5.831198 3.485584 9.092075 39 H 6.602418 8.653014 4.894030 3.488954 7.453269 40 H 5.116617 7.203878 2.530376 5.641519 6.201811 41 H 4.204327 4.547532 4.946229 10.732399 4.596320 42 H 7.133420 6.252690 8.281698 14.929376 7.145021 43 H 6.718461 6.108109 7.438956 14.691262 6.991606 44 H 3.263188 3.959254 4.078601 10.952998 4.120610 45 H 2.518831 4.181066 2.755407 9.197162 3.744994 46 H 5.634519 6.954919 3.005715 9.655955 6.660069 47 H 6.637031 7.922927 3.472507 10.548010 7.742512 48 H 6.093260 6.951983 4.187388 11.338398 6.996036 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386053 1.551852 0.000000 14 C 4.799586 2.545370 1.563388 0.000000 15 C 5.894678 3.919095 2.561956 1.535120 0.000000 16 C 5.459869 2.976361 2.526768 1.506824 2.481731 17 C 7.235577 4.807739 4.826259 3.916739 4.666114 18 C 6.679398 4.390980 4.277585 3.673321 4.351212 19 C 10.347834 8.952922 8.929080 8.921612 9.276503 20 C 7.381901 5.363310 5.288545 4.937793 5.488799 21 C 8.360684 6.397251 6.525879 6.143972 6.774992 22 C 9.231971 7.472139 7.590706 7.341198 7.891814 23 C 9.231161 7.661802 7.625736 7.539916 7.941493 24 C 8.353616 6.824205 6.600966 6.600314 6.883951 25 C 7.386268 5.631981 5.349015 5.240462 5.573499 26 C 3.311765 2.515200 1.525466 2.537185 2.999011 27 C 3.726345 3.582284 2.535855 3.621214 3.663817 28 C 4.387824 4.717550 3.805883 4.764232 4.654447 29 C 4.697801 5.074804 4.347838 5.118541 5.095036 30 C 4.370290 4.385464 3.844169 4.417123 4.637816 31 C 3.680526 3.103678 2.557369 3.122408 3.617489 32 H 3.130247 4.461069 5.222079 6.632727 7.633727 33 H 1.080404 2.863028 3.589607 4.877039 5.918823 34 H 4.372585 2.656770 1.930887 2.491873 3.088193 35 H 4.918782 2.740787 2.164121 1.091901 2.153851 36 H 8.159105 5.768791 5.885695 4.952571 5.662803 37 H 8.603255 6.548594 6.813766 6.306280 7.047979 38 H 10.065372 8.330689 8.550120 8.270620 8.869497 39 H 8.601503 7.280904 6.943125 7.076742 7.226804 40 H 6.842879 5.148996 4.636391 4.618223 4.802240 41 H 4.011827 3.827208 2.732014 3.865217 3.817212 42 H 5.528080 6.121649 5.430623 6.168660 6.058336 43 H 5.016738 5.061875 4.689567 5.088412 5.348848 44 H 2.727290 1.089852 2.184439 2.817569 4.228838 45 H 3.299553 1.089373 2.176968 2.735074 4.180676 46 H 6.067393 4.219745 2.781301 2.168487 1.091173 47 H 6.848249 4.712324 3.512176 2.172051 1.091955 48 H 5.883344 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027728 2.501161 3.716937 1.398887 22 C 5.973323 4.402730 3.771967 2.452172 2.418935 23 C 6.320396 5.197118 4.266403 1.434304 2.792796 24 C 5.541455 4.933466 3.763015 2.452833 2.418638 25 C 4.159884 3.753800 2.486927 3.718359 1.398057 26 C 3.869732 6.254624 5.764735 10.297671 6.772065 27 C 4.878536 7.245946 6.567120 10.543406 7.385563 28 C 6.128154 8.532915 7.915704 11.880043 8.763036 29 C 6.575905 8.988719 8.556737 12.921615 9.554517 30 C 5.869212 8.216299 7.963635 12.731315 9.095977 31 C 4.530114 6.858607 6.612028 11.486151 7.766587 32 H 6.769384 7.957470 7.055202 8.848916 7.132035 33 H 5.741949 7.651905 7.229653 11.266972 8.081211 34 H 2.453670 4.203959 3.189463 7.101989 3.792252 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597065 2.932288 37 H 4.821016 2.742552 2.723922 4.582050 2.157934 38 H 6.859800 5.067312 4.644829 2.671891 3.401659 39 H 6.183452 5.870698 4.631868 2.673201 3.401298 40 H 3.782030 4.021507 2.685943 4.591382 2.147494 41 H 4.901566 7.150110 6.297524 9.789713 6.929749 42 H 7.639267 10.054105 9.632431 13.940121 10.624541 43 H 6.509125 8.770630 8.658553 13.618184 9.865808 44 H 3.392238 5.164232 5.014759 9.866636 6.127709 45 H 2.565416 3.951429 3.545408 8.112962 4.480150 46 H 2.769609 4.794698 4.199916 8.596315 5.102750 47 H 2.685560 4.465650 4.390917 9.442404 5.585116 48 H 3.436812 5.699339 5.407595 10.257407 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036392 9.076669 9.033578 7.932797 6.724837 27 C 8.709858 9.618332 9.377312 8.163377 7.079403 28 C 10.089993 11.000039 10.736931 9.502258 8.441025 29 C 10.843785 11.852814 11.716161 10.537001 9.395263 30 C 10.318867 11.426590 11.451797 10.367500 9.138379 31 C 8.964737 10.094999 10.179225 9.145872 7.886345 32 H 7.897521 8.335240 8.060454 7.304340 6.809288 33 H 9.087446 10.043639 10.099957 9.205148 8.157521 34 H 5.115456 6.004628 5.847291 4.733871 3.548335 35 H 6.797512 8.066114 8.394967 7.543247 6.170643 36 H 2.929037 4.246052 5.260265 5.270397 4.274555 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272962 9.067186 8.694529 7.427788 6.444707 42 H 11.920661 12.919039 12.754168 11.554671 10.434261 43 H 11.041196 12.201025 12.310003 11.272547 10.010960 44 H 7.082599 8.235385 8.546632 7.776940 6.547554 45 H 5.411767 6.506779 6.803272 6.090316 4.907061 46 H 6.456048 7.444770 7.324441 6.170488 4.939483 47 H 6.779981 7.937464 8.092192 7.129648 5.816537 48 H 7.837406 8.941971 8.944472 7.836957 6.554083 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640697 5.631305 6.456335 7.219626 7.227917 33 H 3.152481 3.657989 4.063032 4.065632 3.606334 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760881 4.035743 4.987517 5.043782 4.091859 36 H 7.308860 8.321402 9.603040 10.028557 9.212131 37 H 8.334616 9.148334 10.513962 11.153638 10.504639 38 H 10.052101 10.639375 12.022750 12.845429 12.372758 39 H 8.157785 8.204727 9.491525 10.619055 10.590752 40 H 5.910556 6.148744 7.488545 8.492657 8.328195 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734518 3.980718 4.912095 4.966468 4.032627 45 H 3.460641 4.489145 5.708234 6.127469 5.420821 46 H 3.319627 3.649803 4.730403 5.436792 5.220572 47 H 4.009144 4.725440 5.636448 5.960559 5.409211 48 H 2.672754 3.194923 3.929410 4.240292 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486608 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990294 4.953277 0.000000 35 H 2.825547 7.126418 4.792970 3.492463 0.000000 36 H 7.857270 8.765674 8.580908 5.244055 5.209955 37 H 9.128942 8.357953 9.264576 5.643339 6.806751 38 H 11.025906 9.087035 10.880680 7.026841 8.932866 39 H 9.444519 7.352882 9.477979 5.018027 8.082231 40 H 7.134418 6.451028 7.575001 2.764776 5.631660 41 H 3.363251 5.289479 4.212863 3.180145 4.519883 42 H 3.383837 8.000992 4.830034 6.932881 6.050258 43 H 2.132238 8.015238 4.114583 6.555060 4.560112 44 H 2.794206 5.157315 2.689434 3.641590 2.568131 45 H 4.096455 4.594614 3.789568 2.556017 3.026344 46 H 4.243847 7.403124 6.244636 2.663190 3.059891 47 H 4.431886 8.588536 6.842326 3.894750 2.516295 48 H 3.073290 7.889853 5.746774 3.763165 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316825 0.000000 38 H 4.709072 2.456948 0.000000 39 H 6.282017 4.950821 4.296449 0.000000 40 H 4.743455 4.291362 4.950474 2.471198 0.000000 41 H 8.226057 8.822757 10.110528 7.366452 5.468161 42 H 11.089901 12.235954 13.916796 11.595890 9.511485 43 H 9.717338 11.142968 13.115234 11.548815 9.243356 44 H 6.059922 7.092739 9.040052 8.291469 6.109587 45 H 4.859914 5.513348 7.323160 6.660708 4.598819 46 H 5.802614 6.887158 8.469307 6.397172 4.059757 47 H 5.352940 6.961961 8.866391 7.548803 5.158612 48 H 6.692612 8.111359 9.929698 8.104562 5.718490 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471061 5.965364 4.506805 0.000000 45 H 4.571999 7.185127 6.065804 1.770810 0.000000 46 H 3.491023 6.391102 6.054253 4.763604 4.407404 47 H 4.894166 6.874336 5.987934 4.915783 4.826602 48 H 3.557147 5.135886 4.550702 4.420698 4.742852 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724360 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4798802922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000021 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1364 254. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000195 0.000000117 -0.000000162 2 9 0.000000228 0.000000602 0.000000314 3 9 0.000000180 0.000000689 0.000000172 4 8 0.000000006 0.000000090 0.000000012 5 7 0.000000247 -0.000000126 0.000000516 6 7 0.000000046 -0.000000096 0.000000331 7 7 0.000000565 -0.000000034 0.000000676 8 7 -0.000000190 -0.000000114 -0.000000102 9 7 -0.000000394 -0.000001341 -0.000000525 10 6 0.000000295 -0.000000255 0.000000571 11 6 0.000000142 -0.000000008 0.000000620 12 6 0.000000229 0.000000176 0.000000288 13 6 0.000000085 0.000000255 0.000000111 14 6 -0.000000012 0.000000319 -0.000000118 15 6 -0.000000082 0.000000429 -0.000000268 16 6 0.000000088 0.000000030 -0.000000035 17 6 -0.000000093 -0.000000208 -0.000000220 18 6 -0.000000095 -0.000000207 -0.000000444 19 6 -0.000000666 -0.000000968 -0.000000761 20 6 -0.000000258 -0.000000467 -0.000000378 21 6 -0.000000239 -0.000000689 -0.000000293 22 6 -0.000000171 -0.000000936 -0.000000426 23 6 -0.000000304 -0.000000937 -0.000000401 24 6 -0.000000368 -0.000000727 -0.000000330 25 6 -0.000000222 -0.000000526 -0.000000373 26 6 0.000000158 0.000000426 0.000000154 27 6 0.000000106 0.000000485 0.000000146 28 6 0.000000186 0.000000677 0.000000201 29 6 0.000000269 0.000000828 0.000000318 30 6 0.000000281 0.000000816 0.000000331 31 6 0.000000238 0.000000597 0.000000280 32 1 0.000000251 -0.000000391 0.000000579 33 1 0.000000367 0.000000277 0.000000603 34 1 -0.000000051 -0.000000020 -0.000000083 35 1 0.000000056 0.000000413 0.000000020 36 1 -0.000000218 -0.000000287 -0.000000276 37 1 -0.000000246 -0.000000638 -0.000000287 38 1 -0.000000353 -0.000001001 -0.000000448 39 1 -0.000000384 -0.000000733 -0.000000506 40 1 -0.000000258 -0.000000374 -0.000000355 41 1 0.000000074 0.000000347 0.000000058 42 1 0.000000315 0.000000989 0.000000362 43 1 0.000000333 0.000000942 0.000000425 44 1 0.000000233 0.000000174 0.000000394 45 1 0.000000112 -0.000000063 0.000000198 46 1 -0.000000129 0.000000354 -0.000000325 47 1 -0.000000129 0.000000498 -0.000000360 48 1 -0.000000033 0.000000614 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001341 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000041 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= -4.59D-11 DEPred=-3.67D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.67076195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 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2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -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 0.000018 0.000004 NO Predicted change in Energy=-9.057120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927261 6.670276 2 9 0 -1.999796 10.813974 2.821630 3 9 0 2.358000 9.390889 -0.063523 4 8 0 1.085909 8.421973 4.459207 5 7 0 1.126902 11.192015 5.092804 6 7 0 2.131353 10.913720 5.954401 7 7 0 2.718920 12.602279 4.577028 8 7 0 -0.490006 7.382035 6.489529 9 7 0 3.765257 4.253751 11.995076 10 6 0 3.058236 11.782572 5.605752 11 6 0 1.499078 12.197919 4.282329 12 6 0 -0.103113 10.428081 5.111489 13 6 0 -0.055690 9.191858 4.174607 14 6 0 -1.349056 8.335753 4.370745 15 6 0 -1.361809 7.112864 3.442859 16 6 0 -1.474884 7.878242 5.800909 17 6 0 -2.192342 7.232036 8.032919 18 6 0 -0.872887 7.015631 7.765421 19 6 0 2.983660 4.723222 11.282498 20 6 0 0.122266 6.433587 8.683374 21 6 0 -0.113932 6.374984 10.060930 22 6 0 0.817878 5.813104 10.915497 23 6 0 2.013644 5.304232 10.400044 24 6 0 2.264800 5.365272 9.026971 25 6 0 1.323965 5.926324 8.180216 26 6 0 0.064271 9.651576 2.725016 27 6 0 1.173756 9.302395 1.959476 28 6 0 1.274977 9.743799 0.651905 29 6 0 0.308096 10.531842 0.054438 30 6 0 -0.803978 10.887739 0.806865 31 6 0 -0.902313 10.445324 2.112523 32 1 0 4.010720 11.832262 6.114375 33 1 0 0.857190 12.599546 3.511649 34 1 0 0.928652 7.988730 5.319979 35 1 0 -2.207878 8.968103 4.136637 36 1 0 -2.742464 7.007115 8.933759 37 1 0 -1.027022 6.786736 10.475328 38 1 0 0.628517 5.773614 11.981771 39 1 0 3.192715 4.971320 8.629057 40 1 0 1.513632 5.968855 7.114981 41 1 0 1.952168 8.688752 2.391549 42 1 0 0.426753 10.856159 -0.972141 43 1 0 -1.595489 11.502494 0.395451 44 1 0 -0.928345 11.083152 4.832828 45 1 0 -0.246594 10.104555 6.141770 46 1 0 -0.475958 6.499788 3.616247 47 1 0 -2.249450 6.504238 3.627342 48 1 0 -1.371529 7.421340 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909015 0.000000 3 F 8.714315 5.416610 0.000000 4 O 4.651214 4.233781 4.797093 0.000000 5 N 5.475580 3.882961 5.598872 2.841876 0.000000 6 N 5.959688 5.185614 6.211746 3.088262 1.352301 7 N 7.659710 5.342821 5.654910 4.489495 2.188467 8 N 2.551626 5.245108 7.422205 2.772578 4.368201 9 N 9.343157 12.665878 13.182578 9.018997 10.136162 10 C 7.239496 5.854333 6.192832 4.061806 2.083728 11 C 6.630864 4.036219 5.244387 3.802600 1.344331 12 C 4.115603 2.998296 5.823538 2.421511 1.448061 13 C 4.044328 2.870776 4.881317 1.406047 2.498447 14 C 2.846420 2.994127 5.875228 2.438097 3.848372 15 C 3.699395 3.806726 5.596525 2.956019 5.055242 16 C 1.735502 4.215466 7.167333 2.941677 4.272211 17 C 1.718857 6.326523 9.535126 4.993426 5.945006 18 C 2.540487 6.335487 8.796184 4.092155 5.346421 19 C 8.188873 11.555015 12.284574 7.989963 9.143585 20 C 3.985441 7.619119 9.500123 4.767166 6.045173 21 C 4.700885 8.698769 10.849455 6.083509 7.030344 22 C 6.073394 9.922634 11.649524 6.968624 7.932965 23 C 6.759392 10.193003 11.238575 6.773075 7.976158 24 C 6.291680 9.294159 9.942402 5.621181 7.122037 25 C 4.977404 7.978155 9.001760 4.486741 6.107246 26 C 5.270904 2.370839 3.620097 2.358620 3.018039 27 C 6.426839 3.619339 2.345802 2.651701 3.659318 28 C 7.588978 4.071501 1.345110 4.034665 4.673418 29 C 7.831944 3.614321 2.348999 4.945557 5.146980 30 C 6.918259 2.344078 3.605030 4.794922 4.710643 31 C 5.604864 1.357647 4.059144 3.681562 3.682029 32 H 8.023357 6.928592 6.845306 4.787920 3.125689 33 H 6.819206 3.439006 5.032869 4.289790 2.133997 34 H 4.132126 4.774889 5.743795 0.976401 3.217444 35 H 2.844803 2.275913 6.218307 3.354302 4.120776 36 H 2.454512 7.238912 10.613585 6.056391 6.873014 37 H 4.424734 8.703104 11.371340 6.582719 7.281307 38 H 6.770799 10.780605 12.695074 7.988241 8.778686 39 H 7.115417 9.737812 9.787251 5.808036 7.447799 40 H 4.918450 7.365610 7.997136 3.640586 5.614282 41 H 6.570812 4.507722 2.585551 2.257606 3.774144 42 H 8.863670 4.503623 2.588884 5.988263 6.114456 43 H 7.352681 2.554187 4.505509 5.761390 5.438100 44 H 4.186803 2.294642 6.134987 3.358375 2.074483 45 H 3.531336 3.821037 6.767488 2.727208 2.041909 46 H 4.197103 4.643888 5.470877 2.616258 5.173623 47 H 3.436935 4.391505 6.571441 3.936283 5.960083 48 H 4.593331 3.476449 4.882480 3.361009 5.266116 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430653 6.419175 0.000000 9 N 9.138632 11.216959 7.629185 0.000000 10 C 1.317411 1.358429 5.721522 9.899823 0.000000 11 C 2.201082 1.318472 5.658703 11.301851 2.086848 12 C 2.437044 3.602312 3.365572 10.023492 3.474632 13 C 3.303881 4.414904 2.970346 10.007211 4.296104 14 C 4.611630 5.898663 2.477255 10.047356 5.729750 15 C 5.740778 6.933424 3.180360 10.373126 6.783884 16 C 4.716209 6.434469 1.300156 8.886153 5.985904 17 C 6.047262 8.056252 2.302716 7.749958 7.359830 18 C 5.244078 7.367331 1.381575 6.857868 6.545352 19 C 8.212022 10.349539 6.489082 1.157180 9.058997 20 C 5.617412 7.852225 2.467262 5.384277 6.833982 21 C 6.519587 8.767978 3.729676 4.825832 7.691116 22 C 7.235605 9.480667 4.874556 3.504870 8.297418 23 C 7.158489 9.363035 5.087008 2.591483 8.126826 24 C 6.343798 8.507790 4.253810 3.506636 7.315464 25 C 5.520892 7.713445 2.875414 4.828101 6.628062 26 C 4.036677 4.379926 4.430531 11.347591 4.669434 27 C 4.412798 4.486462 5.193965 11.529005 4.795610 28 C 5.497141 5.065814 6.539951 12.845608 5.645991 29 C 6.187056 5.527441 7.208929 13.926422 6.320181 30 C 5.925704 5.437333 6.684401 13.786362 6.224688 31 C 4.917575 4.882578 5.358350 12.561315 5.447644 32 H 2.097936 2.150607 6.340489 9.595662 1.080922 33 H 3.229944 2.145013 6.156715 12.250620 3.146001 34 H 3.225608 5.004185 1.936108 8.158021 4.360050 35 H 5.091033 6.137957 3.317047 10.938854 6.149105 36 H 6.920421 8.950624 3.344905 7.700851 8.217587 37 H 6.888114 9.090795 4.065631 5.629528 8.084583 38 H 8.062779 10.287404 5.831195 3.485584 9.092015 39 H 6.602454 8.653031 4.894033 3.488953 7.453295 40 H 5.116661 7.203904 2.530381 5.641518 6.201845 41 H 4.204343 4.547517 4.946227 10.732393 4.596325 42 H 7.133439 6.252699 8.281697 14.929371 7.145042 43 H 6.718476 6.108128 7.438956 14.691262 6.991626 44 H 3.263186 3.959258 4.078611 10.953009 4.120610 45 H 2.518826 4.181066 2.755413 9.197176 3.744991 46 H 5.634521 6.954908 3.005712 9.655949 6.660065 47 H 6.637030 7.922923 3.472505 10.548003 7.742509 48 H 6.093267 6.951981 4.187386 11.338393 6.996040 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386046 1.551852 0.000000 14 C 4.799584 2.545371 1.563388 0.000000 15 C 5.894673 3.919095 2.561956 1.535120 0.000000 16 C 5.459866 2.976362 2.526768 1.506824 2.481731 17 C 7.235572 4.807737 4.826257 3.916739 4.666116 18 C 6.679390 4.390981 4.277583 3.673321 4.351211 19 C 10.347823 8.952928 8.929080 8.921611 9.276498 20 C 7.381892 5.363314 5.288545 4.937793 5.488797 21 C 8.360658 6.397240 6.525869 6.143969 6.774993 22 C 9.231945 7.472131 7.590698 7.341195 7.891814 23 C 9.231150 7.661808 7.625736 7.539915 7.941489 24 C 8.353623 6.824224 6.600975 6.600315 6.883943 25 C 7.386277 5.632002 5.349025 5.240464 5.573492 26 C 3.311760 2.515200 1.525466 2.537185 2.999010 27 C 3.726331 3.582283 2.535855 3.621215 3.663818 28 C 4.387813 4.717549 3.805883 4.764233 4.654448 29 C 4.697799 5.074803 4.347838 5.118542 5.095036 30 C 4.370296 4.385463 3.844169 4.417124 4.637815 31 C 3.680533 3.103678 2.557369 3.122408 3.617488 32 H 3.130247 4.461068 5.222081 6.632724 7.633727 33 H 1.080404 2.863029 3.589596 4.877038 5.918815 34 H 4.372571 2.656772 1.930887 2.491872 3.088192 35 H 4.918786 2.740786 2.164121 1.091901 2.153851 36 H 8.159100 5.768789 5.885693 4.952571 5.662806 37 H 8.603215 6.548569 6.813749 6.306274 7.047983 38 H 10.065336 8.330673 8.550108 8.270615 8.869499 39 H 8.601522 7.280934 6.943141 7.076745 7.226794 40 H 6.842906 5.149032 4.636412 4.618227 4.802228 41 H 4.011806 3.827207 2.732014 3.865218 3.817214 42 H 5.528079 6.121647 5.430623 6.168661 6.058336 43 H 5.016750 5.061874 4.689567 5.088412 5.348846 44 H 2.727294 1.089852 2.184439 2.817573 4.228840 45 H 3.299555 1.089373 2.176968 2.735071 4.180674 46 H 6.067382 4.219745 2.781300 2.168487 1.091173 47 H 6.848245 4.712324 3.512176 2.172051 1.091955 48 H 5.883339 4.245270 2.833549 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738254 6.606429 5.700695 0.000000 20 C 3.598127 2.533382 1.473684 4.227099 0.000000 21 C 4.718024 3.027731 2.501161 3.716937 1.398887 22 C 5.973321 4.402732 3.771967 2.452171 2.418935 23 C 6.320395 5.197117 4.266402 1.434304 2.792796 24 C 5.541456 4.933464 3.763014 2.452833 2.418637 25 C 4.159885 3.753797 2.486927 3.718359 1.398057 26 C 3.869732 6.254623 5.764734 10.297670 6.772064 27 C 4.878536 7.245945 6.567118 10.543402 7.385560 28 C 6.128154 8.532914 7.915702 11.880038 8.763032 29 C 6.575906 8.988720 8.556736 12.921612 9.554516 30 C 5.869213 8.216300 7.963634 12.731314 9.095977 31 C 4.530114 6.858607 6.612028 11.486151 7.766587 32 H 6.769371 7.957442 7.055176 8.848887 7.132007 33 H 5.741950 7.651908 7.229651 11.266963 8.081207 34 H 2.453667 4.203954 3.189459 7.101987 3.792248 35 H 2.120113 4.265581 4.331561 9.799715 5.703171 36 H 3.490039 1.079229 2.204632 6.597063 2.932287 37 H 4.821012 2.742558 2.723921 4.582050 2.157934 38 H 6.859797 5.067314 4.644829 2.671891 3.401658 39 H 6.183453 5.870695 4.631868 2.673201 3.401298 40 H 3.782032 4.021502 2.685942 4.591381 2.147494 41 H 4.901565 7.150108 6.297521 9.789707 6.929745 42 H 7.639268 10.054106 9.632430 13.940117 10.624539 43 H 6.509126 8.770631 8.658553 13.618184 9.865808 44 H 3.392245 5.164239 5.014768 9.866647 6.127719 45 H 2.565414 3.951424 3.545410 8.112975 4.480158 46 H 2.769609 4.794700 4.199915 8.596310 5.102747 47 H 2.685560 4.465653 4.390916 9.442398 5.585113 48 H 3.436812 5.699341 5.407595 10.257402 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784008 2.406302 1.384537 0.000000 26 C 8.036383 9.076661 9.033577 7.932803 6.724845 27 C 8.709847 9.618322 9.377308 8.163382 7.079409 28 C 10.089982 11.000028 10.736927 9.502262 8.441030 29 C 10.843775 11.852805 11.716159 10.537006 9.395268 30 C 10.318859 11.426582 11.451796 10.367506 9.138386 31 C 8.964730 10.094992 10.179225 9.145880 7.886353 32 H 7.897464 8.335184 8.060425 7.304343 6.809293 33 H 9.087427 10.043621 10.099950 9.205154 8.157530 34 H 5.115444 6.004618 5.847289 4.733879 3.548344 35 H 6.797509 8.066112 8.394967 7.543249 6.170646 36 H 2.929042 4.246055 5.260263 5.270392 4.274550 37 H 1.083974 2.131986 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867098 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866815 3.388713 2.141091 1.082825 41 H 8.272949 9.067174 8.694524 7.427791 6.444712 42 H 11.920651 12.919030 12.754164 11.554674 10.434266 43 H 11.041189 12.201019 12.310003 11.272553 10.010967 44 H 7.082596 8.235385 8.546643 7.776963 6.547578 45 H 5.411757 6.506775 6.803284 6.090344 4.907090 46 H 6.456050 7.444769 7.324436 6.170479 4.939473 47 H 6.779986 7.937466 8.092186 7.129635 5.816524 48 H 7.837406 8.941970 8.944468 7.836951 6.554078 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640710 5.631322 6.456357 7.219651 7.227939 33 H 3.152465 3.657959 4.063001 4.065613 3.606330 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760882 4.035744 4.987519 5.043784 4.091860 36 H 7.308859 8.321401 9.603040 10.028557 9.212132 37 H 8.334600 9.148317 10.513946 11.153623 10.504625 38 H 10.052089 10.639360 12.022735 12.845415 12.372747 39 H 8.157798 8.204738 9.491535 10.619065 10.590763 40 H 5.910573 6.148759 7.488558 8.492670 8.328209 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734514 3.980713 4.912088 4.966461 4.032621 45 H 3.460641 4.489147 5.708234 6.127468 5.420818 46 H 3.319625 3.649802 4.730402 5.436790 5.220569 47 H 4.009144 4.725442 5.636450 5.960560 5.409211 48 H 2.672754 3.194926 3.929412 4.240293 3.855377 31 32 33 34 35 31 C 0.000000 32 H 6.486625 0.000000 33 H 3.113531 4.160248 0.000000 34 H 4.435658 4.990286 4.953261 0.000000 35 H 2.825547 7.126417 4.792977 3.492462 0.000000 36 H 7.857270 8.765641 8.580913 5.244050 5.209955 37 H 9.128928 8.357876 9.264547 5.643321 6.806745 38 H 11.025896 9.086961 10.880654 7.026826 8.932862 39 H 9.444532 7.352910 9.477995 5.018041 8.082235 40 H 7.134434 6.451063 7.575024 2.764801 5.631666 41 H 3.363251 5.289491 4.212827 3.180145 4.519884 42 H 3.383837 8.001019 4.830015 6.932881 6.050260 43 H 2.132238 8.015261 4.114589 6.555060 4.560113 44 H 2.794201 5.157315 2.689442 3.641593 2.568135 45 H 4.096452 4.594611 3.789572 2.556024 3.026337 46 H 4.243845 7.403122 6.244620 2.663190 3.059891 47 H 4.431885 8.588534 6.842322 3.894749 2.516295 48 H 3.073288 7.889859 5.746764 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316839 0.000000 38 H 4.709078 2.456949 0.000000 39 H 6.282010 4.950821 4.296449 0.000000 40 H 4.743447 4.291362 4.950474 2.471199 0.000000 41 H 8.226055 8.822738 10.110511 7.366462 5.468177 42 H 11.089902 12.235939 13.916782 11.595900 9.511498 43 H 9.717339 11.142955 13.115224 11.548827 9.243369 44 H 6.059929 7.092724 9.040045 8.291500 6.109624 45 H 4.859908 5.513321 7.323147 6.660746 4.598864 46 H 5.802617 6.887162 8.469309 6.397159 4.059741 47 H 5.352944 6.961972 8.866397 7.548785 5.158590 48 H 6.692615 8.111361 9.929698 8.104553 5.718481 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471056 5.965357 4.506799 0.000000 45 H 4.572002 7.185126 6.065800 1.770809 0.000000 46 H 3.491024 6.391101 6.054251 4.763607 4.407405 47 H 4.894168 6.874338 5.987933 4.915787 4.826599 48 H 3.557151 5.135887 4.550699 4.420698 4.742850 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303110 0.0724361 0.0654475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4801758622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3512 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1158. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000035 0.000000081 -0.000000127 2 9 0.000000236 0.000000607 0.000000314 3 9 0.000000122 0.000000693 0.000000212 4 8 0.000000028 0.000000148 -0.000000019 5 7 0.000000259 0.000000290 0.000000279 6 7 0.000000424 -0.000000554 0.000000546 7 7 -0.000000155 -0.000000108 0.000000693 8 7 -0.000000082 -0.000000109 -0.000000253 9 7 -0.000000515 -0.000001270 -0.000000619 10 6 0.000000301 -0.000000179 0.000000498 11 6 0.000000611 0.000000307 0.000000414 12 6 0.000000027 0.000000068 0.000000293 13 6 0.000000086 0.000000027 0.000000122 14 6 -0.000000036 0.000000334 -0.000000080 15 6 -0.000000073 0.000000437 -0.000000254 16 6 -0.000000101 0.000000158 -0.000000202 17 6 -0.000000186 -0.000000167 -0.000000219 18 6 -0.000000193 -0.000000289 -0.000000179 19 6 -0.000000272 -0.000001205 -0.000000413 20 6 -0.000000250 -0.000000479 -0.000000275 21 6 -0.000000312 -0.000000691 -0.000000351 22 6 -0.000000542 -0.000000822 -0.000000386 23 6 -0.000000293 -0.000000932 -0.000000479 24 6 -0.000000252 -0.000000688 -0.000000555 25 6 -0.000000278 -0.000000433 -0.000000414 26 6 0.000000136 0.000000477 0.000000180 27 6 0.000000172 0.000000454 0.000000113 28 6 0.000000270 0.000000662 0.000000114 29 6 0.000000229 0.000000828 0.000000359 30 6 0.000000285 0.000000815 0.000000356 31 6 0.000000164 0.000000691 0.000000185 32 1 0.000000278 -0.000000440 0.000000597 33 1 0.000000420 0.000000202 0.000000791 34 1 -0.000000043 -0.000000043 -0.000000062 35 1 0.000000071 0.000000395 0.000000035 36 1 -0.000000184 -0.000000275 -0.000000324 37 1 -0.000000216 -0.000000727 -0.000000306 38 1 -0.000000368 -0.000001078 -0.000000388 39 1 -0.000000309 -0.000000694 -0.000000498 40 1 -0.000000211 -0.000000322 -0.000000376 41 1 0.000000078 0.000000320 0.000000074 42 1 0.000000320 0.000000982 0.000000363 43 1 0.000000360 0.000000934 0.000000437 44 1 0.000000191 0.000000208 0.000000385 45 1 0.000000113 -0.000000087 0.000000306 46 1 -0.000000121 0.000000345 -0.000000324 47 1 -0.000000119 0.000000511 -0.000000361 48 1 -0.000000033 0.000000620 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000421 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 0.000000082 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 6.78D-11 DEPred=-9.06D-12 R=-7.48D+00 Trust test=-7.48D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.40153212D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89947 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 -0.00000 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0.00654 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 0.00000 -0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 0.00000 -0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 0.00000 0.00000 3.13946 D90 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 0.00000 -0.00000 -0.00000 -3.13145 D93 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14064 D94 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D96 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13463 -0.00000 0.00000 0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D101 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 0.00000 -0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D105 -0.01292 0.00000 0.00000 0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D111 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D112 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D114 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D115 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.801824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927267 6.670278 2 9 0 -1.999777 10.813993 2.821651 3 9 0 2.357984 9.390865 -0.063536 4 8 0 1.085914 8.421953 4.459200 5 7 0 1.126922 11.192015 5.092783 6 7 0 2.131414 10.913705 5.954326 7 7 0 2.718896 12.602321 4.576986 8 7 0 -0.490006 7.382036 6.489537 9 7 0 3.765239 4.253747 11.995098 10 6 0 3.058269 11.782583 5.605667 11 6 0 1.499048 12.197952 4.282326 12 6 0 -0.103086 10.428069 5.111498 13 6 0 -0.055679 9.191850 4.174609 14 6 0 -1.349052 8.335756 4.370750 15 6 0 -1.361816 7.112866 3.442865 16 6 0 -1.474881 7.878246 5.800915 17 6 0 -2.192347 7.232036 8.032921 18 6 0 -0.872892 7.015629 7.765427 19 6 0 2.983644 4.723218 11.282517 20 6 0 0.122258 6.433584 8.683383 21 6 0 -0.113974 6.374916 10.060930 22 6 0 0.817832 5.813035 10.915500 23 6 0 2.013632 5.304228 10.400059 24 6 0 2.264822 5.365332 9.026996 25 6 0 1.323989 5.926383 8.180238 26 6 0 0.064277 9.651573 2.725019 27 6 0 1.173753 9.302381 1.959471 28 6 0 1.274970 9.743786 0.651900 29 6 0 0.308093 10.531841 0.054441 30 6 0 -0.803972 10.887748 0.806877 31 6 0 -0.902302 10.445332 2.112535 32 1 0 4.010775 11.832269 6.114250 33 1 0 0.857120 12.599597 3.511688 34 1 0 0.928659 7.988713 5.319974 35 1 0 -2.207869 8.968112 4.136644 36 1 0 -2.742473 7.007118 8.933759 37 1 0 -1.027091 6.786616 10.475321 38 1 0 0.628443 5.773495 11.981768 39 1 0 3.192762 4.971431 8.629091 40 1 0 1.513684 5.968963 7.115010 41 1 0 1.952162 8.688729 2.391538 42 1 0 0.426746 10.856158 -0.972138 43 1 0 -1.595479 11.502513 0.395470 44 1 0 -0.928330 11.083135 4.832861 45 1 0 -0.246538 10.104536 6.141781 46 1 0 -0.475970 6.499782 3.616253 47 1 0 -2.249462 6.504249 3.627348 48 1 0 -1.371533 7.421342 2.396178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714312 5.416611 0.000000 4 O 4.651220 4.233782 4.797092 0.000000 5 N 5.475598 3.882935 5.598864 2.841893 0.000000 6 N 5.959739 5.185590 6.211686 3.088253 1.352301 7 N 7.659726 5.342770 5.654923 4.489541 2.188467 8 N 2.551626 5.245105 7.422211 2.772584 4.368217 9 N 9.343159 12.665874 13.182603 9.019007 10.136185 10 C 7.239539 5.854293 6.192785 4.061823 2.083728 11 C 6.630864 4.036173 5.244428 3.802649 1.344332 12 C 4.115609 2.998296 5.823541 2.421511 1.448062 13 C 4.044331 2.870777 4.881317 1.406047 2.498449 14 C 2.846419 2.994129 5.875225 2.438096 3.848375 15 C 3.699389 3.806736 5.596520 2.956015 5.055244 16 C 1.735502 4.215464 7.167332 2.941681 4.272223 17 C 1.718857 6.326519 9.535129 4.993434 5.945031 18 C 2.540488 6.335484 8.796191 4.092164 5.346446 19 C 8.188875 11.555011 12.284596 7.989974 9.143608 20 C 3.985441 7.619116 9.500136 4.767176 6.045199 21 C 4.700883 8.698783 10.849486 6.083542 7.030417 22 C 6.073392 9.922646 11.649557 6.968654 7.933032 23 C 6.759394 10.192999 11.238595 6.773085 7.976182 24 C 6.291684 9.294139 9.942402 5.621167 7.122014 25 C 4.977409 7.978133 9.001755 4.486722 6.107217 26 C 5.270903 2.370839 3.620097 2.358620 3.018026 27 C 6.426837 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034664 4.673406 29 C 7.831939 3.614321 2.348999 4.945557 5.146960 30 C 6.918253 2.344078 3.605030 4.794922 4.710618 31 C 5.604861 1.357647 4.059144 3.681562 3.682005 32 H 8.023414 6.928552 6.845233 4.787929 3.125689 33 H 6.819181 3.438952 5.032969 4.289853 2.133996 34 H 4.132135 4.774889 5.743795 0.976401 3.217463 35 H 2.844802 2.275914 6.218300 3.354302 4.120774 36 H 2.454510 7.238906 10.613587 6.056400 6.873040 37 H 4.424729 8.703135 11.371384 6.582768 7.281417 38 H 6.770795 10.780626 12.695118 7.988281 8.778779 39 H 7.115423 9.737780 9.787238 5.808004 7.447740 40 H 4.918459 7.365572 7.997111 3.640532 5.614202 41 H 6.570813 4.507722 2.585552 2.257605 3.774147 42 H 8.863664 4.503623 2.588884 5.988262 6.114435 43 H 7.352674 2.554187 4.505509 5.761391 5.438072 44 H 4.186780 2.294647 6.135009 3.358376 2.074482 45 H 3.531363 3.821052 6.767482 2.727195 2.041911 46 H 4.197096 4.643899 5.470878 2.616253 5.173630 47 H 3.436925 4.391512 6.571434 3.936280 5.960085 48 H 4.593326 3.476463 4.882470 3.361001 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419211 0.000000 9 N 9.138673 11.217036 7.629187 0.000000 10 C 1.317411 1.358429 5.721564 9.899899 0.000000 11 C 2.201082 1.318472 5.658725 11.301897 2.086848 12 C 2.437046 3.602312 3.365564 10.023479 3.474633 13 C 3.303870 4.414916 2.970346 10.007214 4.296103 14 C 4.611635 5.898670 2.477256 10.047360 5.729757 15 C 5.740772 6.933437 3.180364 10.373136 6.783887 16 C 4.716239 6.434488 1.300156 8.886155 5.985935 17 C 6.047326 8.056286 2.302716 7.749960 7.359892 18 C 5.244133 7.367375 1.381575 6.857869 6.545413 19 C 8.212067 10.349613 6.489084 1.157180 9.059074 20 C 5.617468 7.852282 2.467263 5.384278 6.834053 21 C 6.519706 8.768088 3.729684 4.825832 7.691252 22 C 7.235715 9.480780 4.874562 3.504870 8.297553 23 C 7.158537 9.363105 5.087010 2.591483 8.126903 24 C 6.343779 8.507806 4.253806 3.506637 7.315473 25 C 5.520869 7.713451 2.875408 4.828102 6.628063 26 C 4.036639 4.379919 4.430533 11.347599 4.669403 27 C 4.412748 4.486474 5.193970 11.529021 4.795576 28 C 5.497084 5.065811 6.539955 12.845626 5.645942 29 C 6.187000 5.527411 7.208931 13.926436 6.320122 30 C 5.925657 5.437287 6.684402 13.786369 6.224631 31 C 4.917537 4.882540 5.358350 12.561318 5.447600 32 H 2.097935 2.150607 6.340540 9.595763 1.080922 33 H 3.229944 2.145012 6.156726 12.250658 3.146001 34 H 3.225616 5.004233 1.936116 8.158029 4.360081 35 H 5.091039 6.137946 3.317047 10.938856 6.149105 36 H 6.920493 8.950660 3.344906 7.700855 8.217656 37 H 6.888281 9.090940 4.065644 5.629527 8.084763 38 H 8.062923 10.287548 5.831203 3.485584 9.092186 39 H 6.602382 8.653010 4.894026 3.488955 7.453252 40 H 5.116567 7.203856 2.530368 5.641519 6.201777 41 H 4.204296 4.547556 4.946234 10.732413 4.596306 42 H 7.133380 6.252665 8.281700 14.929387 7.144978 43 H 6.718431 6.108068 7.438956 14.691266 6.991564 44 H 3.263192 3.959249 4.078583 10.952980 4.120610 45 H 2.518839 4.181065 2.755398 9.197142 3.744998 46 H 5.634515 6.954937 3.005716 9.655960 6.660075 47 H 6.637033 7.922933 3.472509 10.548016 7.742517 48 H 6.093247 6.951983 4.187389 11.338402 6.996027 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386064 1.551852 0.000000 14 C 4.799588 2.545371 1.563388 0.000000 15 C 5.894687 3.919095 2.561955 1.535120 0.000000 16 C 5.459874 2.976359 2.526768 1.506824 2.481731 17 C 7.235585 4.807739 4.826261 3.916738 4.666112 18 C 6.679413 4.390978 4.277586 3.673322 4.351212 19 C 10.347867 8.952916 8.929082 8.921614 9.276507 20 C 7.381924 5.363306 5.288547 4.937794 5.488800 21 C 8.360733 6.397269 6.525894 6.143978 6.774988 22 C 9.232021 7.472153 7.590719 7.341203 7.891812 23 C 9.231191 7.661796 7.625738 7.539918 7.941497 24 C 8.353622 6.824178 6.600956 6.600312 6.883959 25 C 7.386267 5.631952 5.349002 5.240460 5.573508 26 C 3.311770 2.515201 1.525466 2.537184 2.999012 27 C 3.726366 3.582285 2.535855 3.621212 3.663815 28 C 4.387839 4.717552 3.805883 4.764230 4.654446 29 C 4.697799 5.074806 4.347837 5.118539 5.095036 30 C 4.370273 4.385466 3.844169 4.417123 4.637818 31 C 3.680510 3.103679 2.557369 3.122408 3.617493 32 H 3.130247 4.461069 5.222075 6.632732 7.633727 33 H 1.080404 2.863027 3.589625 4.877040 5.918836 34 H 4.372614 2.656768 1.930886 2.491873 3.088190 35 H 4.918773 2.740790 2.164122 1.091901 2.153851 36 H 8.159111 5.768791 5.885696 4.952570 5.662801 37 H 8.603321 6.548631 6.813792 6.306289 7.047973 38 H 10.065436 8.330714 8.550140 8.270626 8.869493 39 H 8.601491 7.280863 6.943106 7.076738 7.226816 40 H 6.842852 5.148945 4.636362 4.618217 4.802255 41 H 4.011862 3.827209 2.732014 3.865215 3.817208 42 H 5.528077 6.121651 5.430623 6.168658 6.058336 43 H 5.016710 5.061876 4.689567 5.088412 5.348852 44 H 2.727282 1.089852 2.184439 2.817560 4.228833 45 H 3.299550 1.089373 2.176967 2.735081 4.180679 46 H 6.067412 4.219744 2.781301 2.168488 1.091173 47 H 6.848254 4.712324 3.512176 2.172051 1.091955 48 H 5.883349 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027724 2.501161 3.716937 1.398887 22 C 5.973325 4.402727 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159882 3.753805 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764737 10.297677 6.772068 27 C 4.878536 7.245948 6.567124 10.543416 7.385569 28 C 6.128154 8.532916 7.915707 11.880054 8.763042 29 C 6.575904 8.988718 8.556738 12.921624 9.554521 30 C 5.869211 8.216297 7.963635 12.731320 9.095979 31 C 4.530113 6.858605 6.612028 11.486154 7.766588 32 H 6.769409 7.957523 7.055254 8.848988 7.132097 33 H 5.741946 7.651896 7.229656 11.266998 8.081223 34 H 2.453673 4.203965 3.189470 7.101995 3.792259 35 H 2.120112 4.265580 4.331561 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742543 2.723922 4.582049 2.157934 38 H 6.859803 5.067306 4.644829 2.671891 3.401659 39 H 6.183450 5.870703 4.631869 2.673202 3.401298 40 H 3.782027 4.021515 2.685944 4.591381 2.147494 41 H 4.901566 7.150113 6.297529 9.789726 6.929758 42 H 7.639266 10.054104 9.632433 13.940131 10.624545 43 H 6.509123 8.770626 8.658552 13.618187 9.865808 44 H 3.392220 5.164212 5.014740 9.866618 6.127690 45 H 2.565420 3.951435 3.545404 8.112942 4.480139 46 H 2.769608 4.794695 4.199915 8.596319 5.102750 47 H 2.685561 4.465648 4.390917 9.442409 5.585118 48 H 3.436812 5.699337 5.407595 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036407 9.076684 9.033583 7.932790 6.724829 27 C 8.709876 9.618351 9.377322 8.163375 7.079398 28 C 10.090010 11.000058 10.736941 9.502257 8.441021 29 C 10.843800 11.852829 11.716169 10.536998 9.395257 30 C 10.318879 11.426602 11.451801 10.367494 9.138371 31 C 8.964750 10.095010 10.179228 9.145865 7.886336 32 H 7.897629 8.335350 8.060525 7.304362 6.809304 33 H 9.087478 10.043675 10.099980 9.205152 8.157519 34 H 5.115476 6.004646 5.847298 4.733864 3.548324 35 H 6.797517 8.066119 8.394968 7.543244 6.170639 36 H 2.929028 4.246046 5.260267 5.270404 4.274564 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272982 9.067207 8.694541 7.427787 6.444704 42 H 11.920676 12.919055 12.754176 11.554669 10.434257 43 H 11.041206 12.201035 12.310005 11.272540 10.010951 44 H 7.082599 8.235383 8.546614 7.776905 6.547516 45 H 5.411781 6.506786 6.803254 6.090275 4.907018 46 H 6.456043 7.444766 7.324445 6.170498 4.939493 47 H 6.779972 7.937458 8.092196 7.129663 5.816553 48 H 7.837404 8.941970 8.944475 7.836964 6.554090 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640671 5.631271 6.456288 7.219574 7.227871 33 H 3.152506 3.658041 4.063083 4.065661 3.606336 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760879 4.035739 4.987513 5.043777 4.091856 36 H 7.308860 8.321404 9.603041 10.028554 9.212128 37 H 8.334641 9.148361 10.513988 11.153662 10.504661 38 H 10.052122 10.639400 12.022775 12.845451 12.372776 39 H 8.157770 8.204716 9.491516 10.619044 10.590738 40 H 5.910534 6.148724 7.488529 8.492640 8.328176 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980730 4.912109 4.966484 4.032641 45 H 3.460641 4.489142 5.708232 6.127471 5.420826 46 H 3.319631 3.649805 4.730407 5.436797 5.220578 47 H 4.009144 4.725438 5.636445 5.960557 5.409211 48 H 2.672754 3.194918 3.929406 4.240292 3.855383 31 32 33 34 35 31 C 0.000000 32 H 6.486574 0.000000 33 H 3.113528 4.160248 0.000000 34 H 4.435658 4.990314 4.953309 0.000000 35 H 2.825544 7.126420 4.792954 3.492464 0.000000 36 H 7.857267 8.765733 8.580894 5.244062 5.209953 37 H 9.128963 8.358089 9.264620 5.643368 6.806761 38 H 11.025924 9.087171 10.880727 7.026864 8.932873 39 H 9.444504 7.352868 9.477972 5.018009 8.082225 40 H 7.134397 6.450996 7.574980 2.764742 5.631653 41 H 3.363251 5.289453 4.212925 3.180144 4.519879 42 H 3.383837 8.000935 4.830062 6.932880 6.050254 43 H 2.132238 8.015190 4.114566 6.555060 4.560109 44 H 2.794216 5.157317 2.689421 3.641584 2.568124 45 H 4.096461 4.594620 3.789562 2.556005 3.026359 46 H 4.243853 7.403127 6.244662 2.663187 3.059891 47 H 4.431888 8.588542 6.842331 3.894750 2.516294 48 H 3.073295 7.889840 5.746789 3.763161 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316802 0.000000 38 H 4.709062 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743468 4.291362 4.950474 2.471198 0.000000 41 H 8.226060 8.822785 10.110555 7.366442 5.468142 42 H 11.089899 12.235977 13.916818 11.595881 9.511470 43 H 9.717333 11.142987 13.115250 11.548801 9.243338 44 H 6.059901 7.092756 9.040061 8.291423 6.109533 45 H 4.859921 5.513387 7.323180 6.660651 4.598753 46 H 5.802611 6.887149 8.469300 6.397187 4.059777 47 H 5.352937 6.961944 8.866379 7.548826 5.158642 48 H 6.692610 8.111355 9.929695 8.104571 5.718501 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965380 4.506818 0.000000 45 H 4.571992 7.185129 6.065811 1.770810 0.000000 46 H 3.491023 6.391107 6.054260 4.763600 4.407400 47 H 4.894163 6.874334 5.987936 4.915776 4.826608 48 H 3.557139 5.135885 4.550708 4.420699 4.742856 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792885939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000041 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3491 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2276 200. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 0.000000069 -0.000000159 2 9 0.000000267 0.000000579 0.000000325 3 9 0.000000211 0.000000687 0.000000145 4 8 0.000000068 -0.000000006 0.000000022 5 7 -0.000000016 -0.000000237 0.000000398 6 7 0.000000230 -0.000000035 0.000000510 7 7 0.000000641 -0.000000209 0.000000676 8 7 -0.000000128 -0.000000064 -0.000000175 9 7 -0.000000500 -0.000001276 -0.000000630 10 6 0.000000222 -0.000000151 0.000000451 11 6 0.000000341 0.000000175 0.000000817 12 6 0.000000143 -0.000000089 0.000000222 13 6 0.000000031 0.000000436 0.000000095 14 6 0.000000061 0.000000278 -0.000000021 15 6 -0.000000088 0.000000482 -0.000000233 16 6 -0.000000022 0.000000023 -0.000000094 17 6 -0.000000166 -0.000000217 -0.000000285 18 6 -0.000000160 -0.000000233 -0.000000288 19 6 -0.000000380 -0.000001138 -0.000000499 20 6 -0.000000214 -0.000000490 -0.000000332 21 6 -0.000000233 -0.000000673 -0.000000360 22 6 -0.000000224 -0.000000919 -0.000000434 23 6 -0.000000467 -0.000000843 -0.000000503 24 6 -0.000000373 -0.000000701 -0.000000436 25 6 -0.000000253 -0.000000538 -0.000000357 26 6 0.000000116 0.000000427 0.000000190 27 6 0.000000167 0.000000459 0.000000106 28 6 0.000000094 0.000000686 0.000000269 29 6 0.000000299 0.000000852 0.000000283 30 6 0.000000325 0.000000793 0.000000312 31 6 0.000000191 0.000000607 0.000000332 32 1 0.000000211 -0.000000391 0.000000560 33 1 0.000000294 0.000000306 0.000000541 34 1 -0.000000052 0.000000004 -0.000000068 35 1 0.000000057 0.000000456 0.000000004 36 1 -0.000000182 -0.000000294 -0.000000270 37 1 -0.000000252 -0.000000633 -0.000000282 38 1 -0.000000333 -0.000001019 -0.000000429 39 1 -0.000000359 -0.000000741 -0.000000490 40 1 -0.000000248 -0.000000363 -0.000000375 41 1 0.000000062 0.000000362 0.000000048 42 1 0.000000300 0.000000991 0.000000374 43 1 0.000000324 0.000000946 0.000000419 44 1 0.000000251 0.000000243 0.000000337 45 1 0.000000138 -0.000000048 0.000000197 46 1 -0.000000140 0.000000358 -0.000000336 47 1 -0.000000143 0.000000479 -0.000000360 48 1 -0.000000029 0.000000609 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 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 0.000000180 RMS 0.000000042 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= -4.68D-11 DEPred=-5.80D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.12236881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Quartic linear search produced a step of -0.21441. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 0.00000 1.84513 R7 2.55548 0.00000 -0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 -0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 -0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 -0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 -0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 -0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 -0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 -0.00000 -0.00000 -0.00000 -0.00000 1.90972 A4 2.11080 0.00000 -0.00000 0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 -0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 -0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 0.00000 -0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 0.00000 0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 0.00000 -0.00000 0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 -0.00000 0.00000 2.14017 A41 2.15955 -0.00000 -0.00000 0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 -0.00000 0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 -0.00000 -0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 -0.00000 0.00000 -0.00000 2.20672 A48 2.11288 0.00000 0.00000 -0.00000 0.00000 2.11288 A49 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 -0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 -0.00000 0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 0.00000 2.09321 A57 2.09330 -0.00000 0.00000 -0.00000 0.00000 2.09330 A58 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 -0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 -0.00000 -0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 0.00000 -0.00000 0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 -0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 -0.00000 0.00000 -0.00000 2.04221 A69 2.09185 -0.00000 -0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 0.00000 -0.00000 0.00000 0.00000 2.10129 A72 2.06893 -0.00000 -0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 -0.00000 0.00000 0.00000 2.12304 A80 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 -0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 -0.00000 0.00000 -3.11371 D5 1.25201 -0.00000 0.00000 -0.00000 0.00000 1.25201 D6 -0.85721 0.00000 0.00000 -0.00000 0.00000 -0.85721 D7 -2.95497 -0.00000 0.00000 -0.00000 0.00000 -2.95497 D8 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 -0.00000 -0.00000 -0.00000 -0.00000 3.11611 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13595 0.00000 -0.00000 0.00000 0.00000 -3.13595 D12 -3.11394 0.00000 0.00000 0.00000 0.00000 -3.11393 D13 0.03569 -0.00000 0.00000 0.00000 0.00000 0.03569 D14 -1.56987 -0.00000 -0.00001 0.00000 -0.00001 -1.56988 D15 2.57075 -0.00000 -0.00001 0.00000 -0.00001 2.57075 D16 0.53019 -0.00000 -0.00001 0.00000 -0.00001 0.53018 D17 1.53869 -0.00000 -0.00001 0.00000 -0.00001 1.53868 D18 -0.60387 -0.00000 -0.00001 0.00000 -0.00001 -0.60388 D19 -2.64444 -0.00000 -0.00001 0.00000 -0.00001 -2.64445 D20 -0.00017 0.00000 -0.00000 0.00000 0.00000 -0.00017 D21 3.13437 0.00000 -0.00000 0.00000 0.00000 3.13437 D22 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00119 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D25 3.13531 0.00000 0.00000 -0.00000 0.00000 3.13531 D26 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00691 D27 -3.12028 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.315412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927264 6.670277 2 9 0 -1.999780 10.813989 2.821647 3 9 0 2.357988 9.390871 -0.063533 4 8 0 1.085913 8.421956 4.459202 5 7 0 1.126918 11.192015 5.092787 6 7 0 2.131402 10.913709 5.954342 7 7 0 2.718901 12.602311 4.576993 8 7 0 -0.490006 7.382035 6.489535 9 7 0 3.765243 4.253749 11.995094 10 6 0 3.058263 11.782580 5.605683 11 6 0 1.499053 12.197946 4.282327 12 6 0 -0.103091 10.428071 5.111496 13 6 0 -0.055681 9.191851 4.174609 14 6 0 -1.349053 8.335756 4.370749 15 6 0 -1.361815 7.112867 3.442863 16 6 0 -1.474882 7.878245 5.800913 17 6 0 -2.192347 7.232035 8.032920 18 6 0 -0.872891 7.015629 7.765425 19 6 0 2.983648 4.723220 11.282513 20 6 0 0.122260 6.433584 8.683381 21 6 0 -0.113965 6.374930 10.060930 22 6 0 0.817842 5.813050 10.915500 23 6 0 2.013634 5.304229 10.400056 24 6 0 2.264818 5.365320 9.026991 25 6 0 1.323984 5.926371 8.180234 26 6 0 0.064276 9.651573 2.725019 27 6 0 1.173754 9.302384 1.959472 28 6 0 1.274972 9.743789 0.651901 29 6 0 0.308094 10.531841 0.054441 30 6 0 -0.803973 10.887746 0.806875 31 6 0 -0.902304 10.445330 2.112533 32 1 0 4.010765 11.832267 6.114273 33 1 0 0.857133 12.599588 3.511681 34 1 0 0.928658 7.988717 5.319976 35 1 0 -2.207871 8.968111 4.136643 36 1 0 -2.742472 7.007115 8.933758 37 1 0 -1.027077 6.786641 10.475323 38 1 0 0.628459 5.773520 11.981769 39 1 0 3.192753 4.971408 8.629085 40 1 0 1.513673 5.968940 7.115004 41 1 0 1.952164 8.688734 2.391541 42 1 0 0.426748 10.856158 -0.972138 43 1 0 -1.595481 11.502509 0.395467 44 1 0 -0.928333 11.083138 4.832854 45 1 0 -0.246549 10.104540 6.141779 46 1 0 -0.475969 6.499783 3.616251 47 1 0 -2.249461 6.504248 3.627346 48 1 0 -1.371533 7.421343 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909013 0.000000 3 F 8.714312 5.416610 0.000000 4 O 4.651219 4.233782 4.797093 0.000000 5 N 5.475595 3.882940 5.598865 2.841890 0.000000 6 N 5.959730 5.185594 6.211698 3.088255 1.352301 7 N 7.659725 5.342780 5.654918 4.489532 2.188467 8 N 2.551626 5.245105 7.422209 2.772582 4.368214 9 N 9.343158 12.665874 13.182597 9.019004 10.136180 10 C 7.239532 5.854300 6.192792 4.061820 2.083728 11 C 6.630865 4.036182 5.244420 3.802640 1.344332 12 C 4.115609 2.998295 5.823541 2.421511 1.448062 13 C 4.044331 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848375 15 C 3.699389 3.806733 5.596521 2.956016 5.055244 16 C 1.735502 4.215464 7.167332 2.941680 4.272221 17 C 1.718857 6.326519 9.535128 4.993432 5.945027 18 C 2.540488 6.335484 8.796189 4.092161 5.346441 19 C 8.188875 11.555011 12.284591 7.989971 9.143603 20 C 3.985441 7.619116 9.500133 4.767173 6.045194 21 C 4.700883 8.698779 10.849480 6.083534 7.030401 22 C 6.073393 9.922642 11.649550 6.968647 7.933018 23 C 6.759393 10.192999 11.238591 6.773082 7.976177 24 C 6.291683 9.294142 9.942402 5.621169 7.122019 25 C 4.977408 7.978137 9.001756 4.486725 6.107223 26 C 5.270904 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673408 29 C 7.831940 3.614321 2.348999 4.945557 5.146964 30 C 6.918255 2.344078 3.605030 4.794922 4.710623 31 C 5.604862 1.357647 4.059144 3.681562 3.682010 32 H 8.023404 6.928559 6.845245 4.787927 3.125689 33 H 6.819187 3.438963 5.032950 4.289842 2.133997 34 H 4.132133 4.774888 5.743796 0.976401 3.217459 35 H 2.844802 2.275913 6.218301 3.354302 4.120774 36 H 2.454510 7.238907 10.613587 6.056398 6.873036 37 H 4.424730 8.703128 11.371374 6.582757 7.281394 38 H 6.770796 10.780621 12.695109 7.988272 8.778759 39 H 7.115422 9.737786 9.787241 5.808010 7.447753 40 H 4.918457 7.365580 7.997116 3.640543 5.614219 41 H 6.570813 4.507722 2.585552 2.257605 3.774146 42 H 8.863666 4.503623 2.588884 5.988263 6.114438 43 H 7.352676 2.554187 4.505509 5.761391 5.438077 44 H 4.186785 2.294645 6.135005 3.358376 2.074482 45 H 3.531359 3.821049 6.767483 2.727198 2.041910 46 H 4.197097 4.643896 5.470878 2.616255 5.173630 47 H 3.436926 4.391510 6.571435 3.936281 5.960085 48 H 4.593327 3.476459 4.882472 3.361003 5.266112 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430680 6.419204 0.000000 9 N 9.138665 11.217020 7.629187 0.000000 10 C 1.317411 1.358429 5.721556 9.899883 0.000000 11 C 2.201082 1.318472 5.658721 11.301887 2.086848 12 C 2.437045 3.602312 3.365565 10.023481 3.474633 13 C 3.303872 4.414913 2.970346 10.007212 4.296103 14 C 4.611634 5.898668 2.477256 10.047359 5.729755 15 C 5.740774 6.933434 3.180364 10.373135 6.783886 16 C 4.716234 6.434485 1.300155 8.886155 5.985929 17 C 6.047315 8.056281 2.302716 7.749960 7.359881 18 C 5.244123 7.367367 1.381575 6.857869 6.545402 19 C 8.212058 10.349598 6.489084 1.157180 9.059058 20 C 5.617457 7.852271 2.467263 5.384278 6.834040 21 C 6.519682 8.768065 3.729682 4.825832 7.691225 22 C 7.235693 9.480757 4.874560 3.504870 8.297526 23 C 7.158527 9.363091 5.087009 2.591483 8.126887 24 C 6.343783 8.507803 4.253807 3.506637 7.315472 25 C 5.520875 7.713450 2.875409 4.828102 6.628063 26 C 4.036647 4.379920 4.430532 11.347597 4.669408 27 C 4.412758 4.486470 5.193969 11.529017 4.795581 28 C 5.497095 5.065810 6.539954 12.845622 5.645950 29 C 6.187011 5.527415 7.208931 13.926432 6.320132 30 C 5.925666 5.437294 6.684401 13.786367 6.224641 31 C 4.917544 4.882547 5.358350 12.561317 5.447608 32 H 2.097935 2.150607 6.340530 9.595742 1.080922 33 H 3.229944 2.145013 6.156724 12.250650 3.146001 34 H 3.225615 5.004223 1.936114 8.158027 4.360075 35 H 5.091038 6.137948 3.317047 10.938855 6.149104 36 H 6.920480 8.950654 3.344906 7.700854 8.217644 37 H 6.888247 9.090911 4.065641 5.629527 8.084726 38 H 8.062893 10.287518 5.831201 3.485584 9.092151 39 H 6.602397 8.653014 4.894027 3.488954 7.453262 40 H 5.116587 7.203866 2.530371 5.641518 6.201792 41 H 4.204306 4.547546 4.946232 10.732408 4.596309 42 H 7.133392 6.252670 8.281699 14.929383 7.144989 43 H 6.718440 6.108078 7.438955 14.691264 6.991576 44 H 3.263191 3.959251 4.078589 10.952985 4.120611 45 H 2.518837 4.181066 2.755401 9.197148 3.744997 46 H 5.634517 6.954931 3.005716 9.655960 6.660074 47 H 6.637033 7.922931 3.472509 10.548015 7.742516 48 H 6.093252 6.951982 4.187389 11.338401 6.996029 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894684 3.919095 2.561955 1.535120 0.000000 16 C 5.459873 2.976360 2.526768 1.506824 2.481731 17 C 7.235583 4.807739 4.826260 3.916738 4.666112 18 C 6.679409 4.390978 4.277586 3.673321 4.351212 19 C 10.347858 8.952918 8.929081 8.921614 9.276506 20 C 7.381917 5.363308 5.288547 4.937794 5.488800 21 C 8.360718 6.397262 6.525888 6.143976 6.774990 22 C 9.232005 7.472147 7.590714 7.341201 7.891813 23 C 9.231183 7.661798 7.625737 7.539918 7.941496 24 C 8.353622 6.824187 6.600959 6.600313 6.883957 25 C 7.386270 5.631962 5.349006 5.240461 5.573506 26 C 3.311768 2.515201 1.525466 2.537184 2.999011 27 C 3.726359 3.582285 2.535855 3.621213 3.663816 28 C 4.387834 4.717551 3.805883 4.764231 4.654446 29 C 4.697799 5.074806 4.347838 5.118539 5.095036 30 C 4.370277 4.385465 3.844169 4.417123 4.637817 31 C 3.680514 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222076 6.632730 7.633727 33 H 1.080404 2.863027 3.589620 4.877040 5.918832 34 H 4.372606 2.656768 1.930886 2.491873 3.088192 35 H 4.918775 2.740788 2.164121 1.091901 2.153851 36 H 8.159110 5.768791 5.885696 4.952570 5.662802 37 H 8.603299 6.548618 6.813783 6.306286 7.047975 38 H 10.065415 8.330705 8.550133 8.270624 8.869495 39 H 8.601498 7.280878 6.943113 7.076740 7.226813 40 H 6.842864 5.148963 4.636373 4.618219 4.802251 41 H 4.011851 3.827208 2.732014 3.865216 3.817210 42 H 5.528077 6.121650 5.430623 6.168658 6.058336 43 H 5.016718 5.061875 4.689567 5.088411 5.348850 44 H 2.727285 1.089852 2.184439 2.817562 4.228834 45 H 3.299551 1.089373 2.176967 2.735079 4.180678 46 H 6.067407 4.219744 2.781301 2.168487 1.091173 47 H 6.848252 4.712324 3.512176 2.172051 1.091955 48 H 5.883347 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320397 5.197119 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452833 2.418638 25 C 4.159883 3.753803 2.486928 3.718359 1.398057 26 C 3.869732 6.254625 5.764736 10.297675 6.772067 27 C 4.878536 7.245947 6.567123 10.543413 7.385567 28 C 6.128154 8.532916 7.915706 11.880050 8.763040 29 C 6.575904 8.988718 8.556738 12.921621 9.554520 30 C 5.869211 8.216298 7.963634 12.731318 9.095978 31 C 4.530113 6.858605 6.612028 11.486153 7.766587 32 H 6.769402 7.957508 7.055239 8.848968 7.132080 33 H 5.741947 7.651899 7.229656 11.266990 8.081220 34 H 2.453672 4.203963 3.189467 7.101993 3.792256 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821020 2.742546 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297527 9.789722 6.929755 42 H 7.639266 10.054104 9.632432 13.940128 10.624544 43 H 6.509124 8.770627 8.658552 13.618185 9.865808 44 H 3.392225 5.164218 5.014746 9.866623 6.127696 45 H 2.565420 3.951434 3.545406 8.112948 4.480143 46 H 2.769609 4.794696 4.199916 8.596319 5.102751 47 H 2.685561 4.465649 4.390918 9.442408 5.585118 48 H 3.436812 5.699338 5.407595 10.257410 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036402 9.076678 9.033581 7.932792 6.724832 27 C 8.709870 9.618344 9.377318 8.163376 7.079400 28 C 10.090004 11.000051 10.736938 9.502258 8.441023 29 C 10.843794 11.852824 11.716166 10.536999 9.395259 30 C 10.318874 11.426597 11.451799 10.367496 9.138374 31 C 8.964745 10.095006 10.179227 9.145867 7.886339 32 H 7.897596 8.335317 8.060505 7.304359 6.809302 33 H 9.087467 10.043663 10.099974 9.205153 8.157522 34 H 5.115469 6.004639 5.847295 4.733866 3.548327 35 H 6.797515 8.066117 8.394968 7.543245 6.170641 36 H 2.929031 4.246048 5.260266 5.270401 4.274561 37 H 1.083974 2.131985 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272975 9.067200 8.694537 7.427788 6.444705 42 H 11.920670 12.919049 12.754173 11.554669 10.434258 43 H 11.041202 12.201031 12.310004 11.272542 10.010954 44 H 7.082598 8.235383 8.546619 7.776917 6.547528 45 H 5.411776 6.506783 6.803259 6.090289 4.907032 46 H 6.456046 7.444768 7.324444 6.170496 4.939491 47 H 6.779976 7.937461 8.092196 7.129659 5.816548 48 H 7.837405 8.941971 8.944475 7.836962 6.554088 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640677 5.631279 6.456300 7.219588 7.227883 33 H 3.152499 3.658026 4.063067 4.065652 3.606335 34 H 3.200945 3.616459 4.999113 5.880344 5.636884 35 H 2.760880 4.035741 4.987514 5.043779 4.091856 36 H 7.308860 8.321403 9.603041 10.028555 9.212129 37 H 8.334632 9.148351 10.513979 11.153653 10.504653 38 H 10.052114 10.639391 12.022766 12.845443 12.372769 39 H 8.157775 8.204720 9.491520 10.619048 10.590743 40 H 5.910542 6.148731 7.488535 8.492646 8.328183 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734524 3.980726 4.912105 4.966479 4.032636 45 H 3.460641 4.489143 5.708233 6.127471 5.420824 46 H 3.319629 3.649805 4.730405 5.436795 5.220575 47 H 4.009143 4.725439 5.636446 5.960558 5.409210 48 H 2.672754 3.194920 3.929407 4.240291 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486583 0.000000 33 H 3.113529 4.160248 0.000000 34 H 4.435658 4.990308 4.953300 0.000000 35 H 2.825545 7.126419 4.792958 3.492463 0.000000 36 H 7.857268 8.765717 8.580899 5.244059 5.209954 37 H 9.128955 8.358047 9.264605 5.643357 6.806757 38 H 11.025917 9.087129 10.880711 7.026855 8.932870 39 H 9.444509 7.352877 9.477978 5.018015 8.082227 40 H 7.134404 6.451010 7.574990 2.764754 5.631656 41 H 3.363251 5.289459 4.212907 3.180145 4.519881 42 H 3.383837 8.000949 4.830053 6.932881 6.050255 43 H 2.132238 8.015203 4.114570 6.555060 4.560110 44 H 2.794213 5.157317 2.689425 3.641585 2.568125 45 H 4.096459 4.594619 3.789564 2.556008 3.026354 46 H 4.243851 7.403126 6.244655 2.663189 3.059891 47 H 4.431887 8.588540 6.842330 3.894751 2.516294 48 H 3.073293 7.889843 5.746784 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282023 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822775 10.110546 7.366446 5.468149 42 H 11.089899 12.235969 13.916810 11.595885 9.511476 43 H 9.717334 11.142980 13.115244 11.548806 9.243344 44 H 6.059907 7.092749 9.040056 8.291438 6.109552 45 H 4.859919 5.513373 7.323172 6.660670 4.598775 46 H 5.802612 6.887152 8.469303 6.397183 4.059771 47 H 5.352938 6.961950 8.866384 7.548819 5.158632 48 H 6.692611 8.111356 9.929696 8.104569 5.718498 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471067 5.965375 4.506814 0.000000 45 H 4.571994 7.185129 6.065809 1.770810 0.000000 46 H 3.491024 6.391105 6.054257 4.763601 4.407402 47 H 4.894165 6.874334 5.987934 4.915777 4.826606 48 H 3.557143 5.135885 4.550704 4.420698 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724359 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4794796052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2445 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1284 223. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000077 0.000000087 -0.000000155 2 9 0.000000242 0.000000601 0.000000306 3 9 0.000000180 0.000000684 0.000000163 4 8 0.000000009 0.000000099 -0.000000004 5 7 0.000000302 0.000000162 0.000000534 6 7 0.000000211 -0.000000368 0.000000196 7 7 0.000000253 0.000000133 0.000000740 8 7 -0.000000134 -0.000000067 -0.000000168 9 7 -0.000000541 -0.000001252 -0.000000653 10 6 0.000000240 -0.000000349 0.000000656 11 6 0.000000257 -0.000000104 0.000000489 12 6 0.000000194 0.000000119 0.000000302 13 6 0.000000081 0.000000274 0.000000069 14 6 0.000000014 0.000000310 -0.000000056 15 6 -0.000000073 0.000000459 -0.000000251 16 6 -0.000000024 0.000000068 -0.000000124 17 6 -0.000000156 -0.000000216 -0.000000241 18 6 -0.000000132 -0.000000263 -0.000000272 19 6 -0.000000200 -0.000001250 -0.000000343 20 6 -0.000000228 -0.000000493 -0.000000329 21 6 -0.000000272 -0.000000674 -0.000000388 22 6 -0.000000469 -0.000000863 -0.000000382 23 6 -0.000000407 -0.000000868 -0.000000540 24 6 -0.000000287 -0.000000667 -0.000000565 25 6 -0.000000327 -0.000000461 -0.000000387 26 6 0.000000140 0.000000443 0.000000163 27 6 0.000000107 0.000000473 0.000000158 28 6 0.000000189 0.000000656 0.000000223 29 6 0.000000271 0.000000844 0.000000299 30 6 0.000000265 0.000000821 0.000000363 31 6 0.000000239 0.000000613 0.000000288 32 1 0.000000299 -0.000000404 0.000000587 33 1 0.000000374 0.000000283 0.000000668 34 1 -0.000000036 -0.000000034 -0.000000068 35 1 0.000000060 0.000000419 0.000000020 36 1 -0.000000191 -0.000000287 -0.000000292 37 1 -0.000000244 -0.000000710 -0.000000297 38 1 -0.000000356 -0.000001085 -0.000000400 39 1 -0.000000309 -0.000000695 -0.000000481 40 1 -0.000000215 -0.000000314 -0.000000357 41 1 0.000000064 0.000000341 0.000000047 42 1 0.000000310 0.000000989 0.000000356 43 1 0.000000342 0.000000948 0.000000422 44 1 0.000000232 0.000000210 0.000000367 45 1 0.000000103 -0.000000071 0.000000225 46 1 -0.000000132 0.000000354 -0.000000328 47 1 -0.000000135 0.000000492 -0.000000358 48 1 -0.000000034 0.000000614 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 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 0.000000248 RMS 0.000000065 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= 1.27D-11 DEPred=-8.32D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.06253082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 -0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 -0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 -0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 -0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A5 2.26229 -0.00000 0.00000 -0.00000 -0.00000 2.26229 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 0.00000 0.00000 1.78780 A8 1.96104 -0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 -0.00000 2.12440 A11 2.15161 0.00000 0.00000 0.00000 0.00000 2.15161 A12 1.92929 -0.00000 0.00000 -0.00000 -0.00000 1.92929 A13 2.14567 0.00000 0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 -0.00000 0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 0.00000 0.00000 1.85538 A18 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 0.00000 -0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A21 1.91644 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.643175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976140 7.927261 6.670275 2 9 0 -1.999766 10.814005 2.821662 3 9 0 2.357971 9.390851 -0.063547 4 8 0 1.085915 8.421942 4.459194 5 7 0 1.126935 11.192012 5.092775 6 7 0 2.131447 10.913689 5.954292 7 7 0 2.718892 12.602335 4.576973 8 7 0 -0.490006 7.382039 6.489541 9 7 0 3.765232 4.253755 11.995113 10 6 0 3.058291 11.782578 5.605630 11 6 0 1.499040 12.197967 4.282330 12 6 0 -0.103071 10.428063 5.111502 13 6 0 -0.055674 9.191846 4.174610 14 6 0 -1.349051 8.335759 4.370753 15 6 0 -1.361823 7.112871 3.442866 16 6 0 -1.474880 7.878248 5.800917 17 6 0 -2.192351 7.232029 8.032919 18 6 0 -0.872894 7.015627 7.765429 19 6 0 2.983639 4.723225 11.282529 20 6 0 0.122255 6.433583 8.683387 21 6 0 -0.113999 6.374878 10.060929 22 6 0 0.817807 5.812999 10.915501 23 6 0 2.013627 5.304232 10.400068 24 6 0 2.264839 5.365375 9.027010 25 6 0 1.324006 5.926423 8.180250 26 6 0 0.064280 9.651571 2.725020 27 6 0 1.173750 9.302373 1.959466 28 6 0 1.274963 9.743778 0.651895 29 6 0 0.308087 10.531839 0.054441 30 6 0 -0.803971 10.887754 0.806882 31 6 0 -0.902298 10.445337 2.112541 32 1 0 4.010807 11.832258 6.114194 33 1 0 0.857094 12.599624 3.511714 34 1 0 0.928663 7.988706 5.319971 35 1 0 -2.207865 8.968120 4.136649 36 1 0 -2.742480 7.007109 8.933754 37 1 0 -1.027132 6.786545 10.475315 38 1 0 0.628401 5.773428 11.981765 39 1 0 3.192795 4.971506 8.629112 40 1 0 1.513718 5.969031 7.115026 41 1 0 1.952156 8.688716 2.391529 42 1 0 0.426738 10.856156 -0.972138 43 1 0 -1.595476 11.502524 0.395480 44 1 0 -0.928318 11.083129 4.832875 45 1 0 -0.246512 10.104526 6.141785 46 1 0 -0.475981 6.499781 3.616251 47 1 0 -2.249473 6.504258 3.627350 48 1 0 -1.371542 7.421348 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909014 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475612 3.882925 5.598864 2.841900 0.000000 6 N 5.959767 5.185579 6.211661 3.088245 1.352301 7 N 7.659740 5.342750 5.654938 4.489563 2.188467 8 N 2.551626 5.245103 7.422213 2.772586 4.368220 9 N 9.343159 12.665870 13.182617 9.019012 10.136187 10 C 7.239564 5.854277 6.192768 4.061829 2.083728 11 C 6.630870 4.036155 5.244455 3.802672 1.344332 12 C 4.115618 2.998295 5.823544 2.421511 1.448062 13 C 4.044335 2.870777 4.881317 1.406047 2.498450 14 C 2.846418 2.994130 5.875222 2.438095 3.848376 15 C 3.699381 3.806738 5.596516 2.956013 5.055246 16 C 1.735502 4.215463 7.167332 2.941682 4.272229 17 C 1.718857 6.326518 9.535130 4.993439 5.945046 18 C 2.540488 6.335482 8.796194 4.092168 5.346455 19 C 8.188876 11.555007 12.284609 7.989979 9.143610 20 C 3.985441 7.619113 9.500142 4.767181 6.045206 21 C 4.700881 8.698790 10.849504 6.083560 7.030452 22 C 6.073391 9.922651 11.649576 6.968670 7.933062 23 C 6.759394 10.192996 11.238606 6.773090 7.976186 24 C 6.291686 9.294125 9.942402 5.621157 7.121989 25 C 4.977412 7.978119 9.001752 4.486709 6.107190 26 C 5.270904 2.370839 3.620097 2.358620 3.018022 27 C 6.426838 3.619339 2.345802 2.651700 3.659310 28 C 7.588973 4.071502 1.345110 4.034664 4.673404 29 C 7.831937 3.614321 2.348999 4.945557 5.146955 30 C 6.918252 2.344078 3.605030 4.794922 4.710610 31 C 5.604861 1.357647 4.059144 3.681562 3.681997 32 H 8.023444 6.928535 6.845204 4.787930 3.125689 33 H 6.819177 3.438933 5.033026 4.289885 2.133997 34 H 4.132140 4.774888 5.743796 0.976400 3.217467 35 H 2.844801 2.275914 6.218296 3.354301 4.120772 36 H 2.454509 7.238905 10.613588 6.056406 6.873057 37 H 4.424725 8.703152 11.371409 6.582796 7.281476 38 H 6.770792 10.780638 12.695144 7.988304 8.778825 39 H 7.115426 9.737760 9.787229 5.807983 7.447695 40 H 4.918464 7.365549 7.997095 3.640498 5.614145 41 H 6.570813 4.507722 2.585552 2.257605 3.774150 42 H 8.863661 4.503623 2.588884 5.988263 6.114429 43 H 7.352673 2.554187 4.505509 5.761391 5.438062 44 H 4.186779 2.294648 6.135018 3.358377 2.074480 45 H 3.531381 3.821056 6.767481 2.727190 2.041912 46 H 4.197089 4.643901 5.470876 2.616252 5.173634 47 H 3.436914 4.391514 6.571429 3.936279 5.960087 48 H 4.593319 3.476467 4.882464 3.360999 5.266110 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430695 6.419223 0.000000 9 N 9.138681 11.217058 7.629189 0.000000 10 C 1.317411 1.358429 5.721578 9.899920 0.000000 11 C 2.201082 1.318472 5.658732 11.301909 2.086848 12 C 2.437046 3.602312 3.365557 10.023469 3.474634 13 C 3.303862 4.414923 2.970346 10.007214 4.296101 14 C 4.611635 5.898674 2.477257 10.047363 5.729759 15 C 5.740768 6.933445 3.180369 10.373146 6.783887 16 C 4.716251 6.434498 1.300155 8.886157 5.985948 17 C 6.047358 8.056305 2.302716 7.749961 7.359923 18 C 5.244155 7.367393 1.381576 6.857870 6.545438 19 C 8.212076 10.349635 6.489086 1.157180 9.059096 20 C 5.617487 7.852302 2.467264 5.384279 6.834079 21 C 6.519763 8.768139 3.729688 4.825832 7.691315 22 C 7.235764 9.480830 4.874565 3.504870 8.297612 23 C 7.158549 9.363126 5.087011 2.591484 8.126926 24 C 6.343751 8.507795 4.253804 3.506638 7.315456 25 C 5.520840 7.713437 2.875405 4.828103 6.628044 26 C 4.036622 4.379920 4.430533 11.347602 4.669391 27 C 4.412726 4.486486 5.193972 11.529029 4.795563 28 C 5.497060 5.065818 6.539957 12.845636 5.645924 29 C 6.186977 5.527407 7.208932 13.926443 6.320100 30 C 5.925637 5.437273 6.684401 13.786372 6.224609 31 C 4.917520 4.882528 5.358349 12.561319 5.447582 32 H 2.097935 2.150607 6.340556 9.595792 1.080922 33 H 3.229944 2.145013 6.156731 12.250668 3.146001 34 H 3.225612 5.004252 1.936120 8.158033 4.360089 35 H 5.091040 6.137943 3.317046 10.938856 6.149104 36 H 6.920529 8.950680 3.344906 7.700856 8.217692 37 H 6.888367 9.091015 4.065651 5.629526 8.084854 38 H 8.062993 10.287616 5.831208 3.485584 9.092268 39 H 6.602323 8.652974 4.894022 3.488955 7.453203 40 H 5.116497 7.203810 2.530361 5.641519 6.201718 41 H 4.204275 4.547577 4.946237 10.732424 4.596299 42 H 7.133357 6.252660 8.281701 14.929395 7.144954 43 H 6.718413 6.108048 7.438954 14.691267 6.991541 44 H 3.263196 3.959244 4.078570 10.952963 4.120610 45 H 2.518846 4.181065 2.755388 9.197123 3.745002 46 H 5.634509 6.954952 3.005722 9.655974 6.660079 47 H 6.637032 7.922940 3.472515 10.548028 7.742520 48 H 6.093237 6.951988 4.187393 11.338413 6.996022 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386074 1.551852 0.000000 14 C 4.799592 2.545370 1.563388 0.000000 15 C 5.894696 3.919095 2.561955 1.535120 0.000000 16 C 5.459879 2.976359 2.526769 1.506824 2.481731 17 C 7.235594 4.807744 4.826264 3.916738 4.666108 18 C 6.679423 4.390976 4.277588 3.673322 4.351213 19 C 10.347878 8.952906 8.929083 8.921617 9.276517 20 C 7.381934 5.363301 5.288548 4.937796 5.488805 21 C 8.360769 6.397285 6.525908 6.143982 6.774988 22 C 9.232055 7.472164 7.590731 7.341207 7.891814 23 C 9.231202 7.661787 7.625739 7.539921 7.941505 24 C 8.353607 6.824149 6.600944 6.600312 6.883973 25 C 7.386249 5.631920 5.348987 5.240458 5.573522 26 C 3.311779 2.515202 1.525466 2.537183 2.999012 27 C 3.726388 3.582286 2.535855 3.621211 3.663813 28 C 4.387859 4.717554 3.805883 4.764228 4.654443 29 C 4.697807 5.074809 4.347837 5.118537 5.095034 30 C 4.370269 4.385468 3.844169 4.417121 4.637817 31 C 3.680505 3.103680 2.557369 3.122407 3.617494 32 H 3.130247 4.461070 5.222071 6.632734 7.633726 33 H 1.080404 2.863026 3.589642 4.877045 5.918851 34 H 4.372631 2.656764 1.930885 2.491875 3.088193 35 H 4.918768 2.740790 2.164121 1.091901 2.153851 36 H 8.159120 5.768797 5.885700 4.952569 5.662796 37 H 8.603377 6.548667 6.813817 6.306297 7.047968 38 H 10.065485 8.330737 8.550158 8.270632 8.869492 39 H 8.601457 7.280819 6.943084 7.076736 7.226835 40 H 6.842808 5.148891 4.636332 4.618212 4.802277 41 H 4.011892 3.827210 2.732014 3.865213 3.817206 42 H 5.528085 6.121653 5.430623 6.168656 6.058333 43 H 5.016700 5.061878 4.689567 5.088410 5.348851 44 H 2.727275 1.089852 2.184439 2.817555 4.228830 45 H 3.299548 1.089373 2.176966 2.735084 4.180680 46 H 6.067428 4.219743 2.781301 2.168488 1.091173 47 H 6.848260 4.712324 3.512176 2.172051 1.091955 48 H 5.883357 4.245272 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738258 6.606432 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027719 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452172 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792798 24 C 5.541453 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764739 10.297680 6.772070 27 C 4.878536 7.245950 6.567127 10.543424 7.385574 28 C 6.128153 8.532917 7.915710 11.880063 8.763046 29 C 6.575903 8.988718 8.556739 12.921630 9.554524 30 C 5.869210 8.216296 7.963635 12.731323 9.095980 31 C 4.530112 6.858605 6.612028 11.486155 7.766588 32 H 6.769424 7.957561 7.055285 8.849018 7.132130 33 H 5.741946 7.651894 7.229659 11.267006 8.081228 34 H 2.453676 4.203971 3.189475 7.101999 3.792264 35 H 2.120112 4.265580 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821027 2.742534 2.723923 4.582048 2.157935 38 H 6.859806 5.067301 4.644829 2.671892 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782024 4.021522 2.685946 4.591381 2.147494 41 H 4.901567 7.150116 6.297534 9.789737 6.929764 42 H 7.639264 10.054103 9.632434 13.940138 10.624548 43 H 6.509122 8.770625 8.658551 13.618187 9.865808 44 H 3.392212 5.164206 5.014729 9.866601 6.127676 45 H 2.565423 3.951445 3.545401 8.112924 4.480129 46 H 2.769608 4.794691 4.199918 8.596332 5.102757 47 H 2.685560 4.465641 4.390918 9.442420 5.585123 48 H 3.436812 5.699334 5.407596 10.257421 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405845 1.398035 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036421 9.076696 9.033586 7.932781 6.724818 27 C 8.709893 9.618367 9.377329 8.163370 7.079391 28 C 10.090026 11.000074 10.736949 9.502254 8.441015 29 C 10.843813 11.852843 11.716174 10.536993 9.395250 30 C 10.318890 11.426612 11.451803 10.367486 9.138361 31 C 8.964761 10.095020 10.179228 9.145854 7.886324 32 H 7.897705 8.335423 8.060556 7.304346 6.809286 33 H 9.087503 10.043699 10.099987 9.205140 8.157503 34 H 5.115493 6.004661 5.847302 4.733854 3.548310 35 H 6.797520 8.066121 8.394968 7.543241 6.170636 36 H 2.929019 4.246040 5.260268 5.270411 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273001 9.067226 8.694550 7.427784 6.444698 42 H 11.920689 12.919069 12.754182 11.554664 10.434250 43 H 11.041216 12.201044 12.310006 11.272531 10.010940 44 H 7.082605 8.235385 8.546598 7.776872 6.547480 45 H 5.411796 6.506793 6.803237 6.090235 4.906976 46 H 6.456044 7.444770 7.324456 6.170517 4.939512 47 H 6.779966 7.937455 8.092206 7.129685 5.816575 48 H 7.837405 8.941973 8.944484 7.836977 6.554102 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389202 1.382080 32 H 5.640654 5.631250 6.456260 7.219545 7.227844 33 H 3.152532 3.658088 4.063131 4.065695 3.606349 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760877 4.035737 4.987510 5.043774 4.091853 36 H 7.308862 8.321405 9.603041 10.028554 9.212126 37 H 8.334664 9.148386 10.514013 11.153684 10.504681 38 H 10.052141 10.639423 12.022798 12.845471 12.372793 39 H 8.157752 8.204702 9.491504 10.619031 10.590723 40 H 5.910510 6.148703 7.488510 8.492621 8.328156 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734531 3.980736 4.912118 4.966493 4.032649 45 H 3.460641 4.489140 5.708232 6.127473 5.420829 46 H 3.319632 3.649804 4.730405 5.436796 5.220578 47 H 4.009143 4.725435 5.636442 5.960554 5.409209 48 H 2.672754 3.194915 3.929401 4.240288 3.855382 31 32 33 34 35 31 C 0.000000 32 H 6.486553 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435658 4.990320 4.953330 0.000000 35 H 2.825543 7.126419 4.792947 3.492465 0.000000 36 H 7.857267 8.765778 8.580891 5.244068 5.209952 37 H 9.128984 8.358196 9.264661 5.643395 6.806768 38 H 11.025940 9.087270 10.880763 7.026885 8.932877 39 H 9.444486 7.352814 9.477946 5.017989 8.082220 40 H 7.134375 6.450934 7.574944 2.764706 5.631647 41 H 3.363251 5.289436 4.212978 3.180145 4.519877 42 H 3.383837 8.000902 4.830095 6.932881 6.050250 43 H 2.132238 8.015162 4.114565 6.555059 4.560106 44 H 2.794222 5.157318 2.689409 3.641579 2.568119 45 H 4.096463 4.594626 3.789556 2.555995 3.026366 46 H 4.243855 7.403127 6.244686 2.663190 3.059891 47 H 4.431888 8.588544 6.842340 3.894753 2.516293 48 H 3.073296 7.889831 5.746806 3.763163 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.709052 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743479 4.291363 4.950474 2.471197 0.000000 41 H 8.226064 8.822812 10.110581 7.366429 5.468120 42 H 11.089897 12.235999 13.916838 11.595870 9.511453 43 H 9.717330 11.143005 13.115264 11.548785 9.243318 44 H 6.059896 7.092780 9.040073 8.291377 6.109480 45 H 4.859932 5.513425 7.323199 6.660596 4.598688 46 H 5.802606 6.887145 8.469301 6.397211 4.059805 47 H 5.352928 6.961927 8.866370 7.548857 5.158678 48 H 6.692605 8.111352 9.929696 8.104588 5.718519 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471076 5.965390 4.506825 0.000000 45 H 4.571989 7.185132 6.065816 1.770810 0.000000 46 H 3.491022 6.391105 6.054261 4.763598 4.407399 47 H 4.894160 6.874330 5.987934 4.915771 4.826610 48 H 3.557135 5.135881 4.550708 4.420699 4.742858 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303115 0.0724358 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4788489384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000028 -0.000011 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3110 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2965 2758. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000000061 -0.000000178 2 9 0.000000266 0.000000587 0.000000302 3 9 0.000000225 0.000000692 0.000000134 4 8 0.000000029 0.000000021 -0.000000009 5 7 0.000000342 -0.000000125 0.000000264 6 7 0.000000065 -0.000000004 0.000000622 7 7 0.000000527 -0.000000194 0.000000436 8 7 -0.000000162 -0.000000042 -0.000000168 9 7 -0.000000524 -0.000001248 -0.000000667 10 6 0.000000148 -0.000000311 0.000000554 11 6 0.000000213 0.000000203 0.000000918 12 6 0.000000182 -0.000000131 0.000000244 13 6 0.000000015 0.000000432 0.000000045 14 6 0.000000065 0.000000244 0.000000002 15 6 -0.000000059 0.000000519 -0.000000208 16 6 0.000000016 0.000000036 -0.000000119 17 6 -0.000000228 -0.000000239 -0.000000256 18 6 -0.000000115 -0.000000219 -0.000000324 19 6 -0.000000332 -0.000001180 -0.000000443 20 6 -0.000000210 -0.000000518 -0.000000270 21 6 -0.000000243 -0.000000639 -0.000000404 22 6 -0.000000210 -0.000000914 -0.000000453 23 6 -0.000000461 -0.000000841 -0.000000511 24 6 -0.000000364 -0.000000721 -0.000000423 25 6 -0.000000306 -0.000000554 -0.000000370 26 6 0.000000125 0.000000423 0.000000228 27 6 0.000000183 0.000000460 0.000000100 28 6 0.000000081 0.000000669 0.000000320 29 6 0.000000312 0.000000872 0.000000252 30 6 0.000000303 0.000000794 0.000000337 31 6 0.000000186 0.000000619 0.000000343 32 1 0.000000257 -0.000000369 0.000000575 33 1 0.000000369 0.000000265 0.000000584 34 1 -0.000000050 -0.000000019 -0.000000061 35 1 0.000000039 0.000000459 -0.000000006 36 1 -0.000000170 -0.000000301 -0.000000271 37 1 -0.000000244 -0.000000621 -0.000000290 38 1 -0.000000322 -0.000001013 -0.000000415 39 1 -0.000000359 -0.000000748 -0.000000487 40 1 -0.000000253 -0.000000360 -0.000000396 41 1 0.000000067 0.000000365 0.000000036 42 1 0.000000294 0.000000994 0.000000378 43 1 0.000000329 0.000000944 0.000000416 44 1 0.000000230 0.000000250 0.000000312 45 1 0.000000127 -0.000000027 0.000000239 46 1 -0.000000147 0.000000358 -0.000000338 47 1 -0.000000154 0.000000465 -0.000000362 48 1 -0.000000031 0.000000606 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000417 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 0.000000059 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= 7.73D-12 DEPred=-3.64D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.70226895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469154D-03 Quartic linear search produced a step of -0.59005. 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 3.27962 -0.00000 -0.00000 0.00000 0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 -0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 0.00000 -0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 -0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 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1.86568 -0.00000 0.00000 -0.00000 0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 0.00000 0.00000 -0.00000 0.00000 2.26229 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 -0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 -0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 0.00000 -0.00000 0.00000 2.12440 A11 2.15161 -0.00000 -0.00000 0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 -0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 -0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 -0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 0.00000 0.00000 -0.00000 0.00000 1.89946 A17 1.85538 -0.00000 -0.00000 0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A19 1.91603 0.00000 0.00000 -0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A21 1.91644 0.00000 -0.00000 -0.00000 -0.00000 1.91644 A22 1.92459 -0.00000 0.00000 0.00000 0.00000 1.92459 A23 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 -0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 -0.00000 0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 -0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 -0.00000 0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 -0.00000 -0.00000 -0.00000 1.88248 A30 1.90829 -0.00000 0.00000 -0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 -0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 -0.00000 0.00000 1.88983 A33 1.92281 0.00000 0.00000 -0.00000 -0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A36 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 -0.00000 0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 -0.00000 -0.00000 -0.00000 1.88848 A39 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0.98110 D63 2.38360 -0.00000 -0.00001 0.00001 -0.00000 2.38359 D64 -0.78870 -0.00000 -0.00000 0.00000 -0.00000 -0.78870 D65 -1.74733 -0.00000 -0.00001 0.00001 -0.00000 -1.74733 D66 1.36355 -0.00000 -0.00001 0.00000 -0.00000 1.36355 D67 0.32285 -0.00000 -0.00001 0.00001 -0.00000 0.32285 D68 -2.84945 -0.00000 -0.00000 0.00000 0.00000 -2.84945 D69 -0.01237 0.00000 -0.00000 -0.00000 -0.00000 -0.01237 D70 -3.14020 0.00000 0.00000 -0.00000 0.00000 -3.14020 D71 3.10626 -0.00000 -0.00000 -0.00000 -0.00000 3.10626 D72 -0.02156 -0.00000 -0.00000 0.00000 -0.00000 -0.02156 D73 2.84614 -0.00000 -0.00003 -0.00000 -0.00003 2.84611 D74 -0.29780 -0.00000 -0.00003 -0.00000 -0.00003 -0.29783 D75 -0.30991 -0.00000 -0.00003 -0.00000 -0.00003 -0.30994 D76 2.82934 -0.00000 -0.00003 -0.00000 -0.00003 2.82931 D77 3.12836 0.00000 -0.00000 -0.00000 -0.00000 3.12836 D78 -0.03135 -0.00000 -0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01091 0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D80 3.11256 -0.00000 -0.00000 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D99 3.13824 -0.00000 -0.00000 0.00000 -0.00000 3.13824 D100 0.00395 0.00000 -0.00000 -0.00000 -0.00000 0.00394 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 -0.00000 -0.00000 -0.01292 D106 3.12551 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D112 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D117 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 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 0.000022 0.000004 NO Predicted change in Energy=-2.922343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976141 7.927254 6.670273 2 9 0 -1.999776 10.813997 2.821654 3 9 0 2.357977 9.390862 -0.063542 4 8 0 1.085913 8.421951 4.459196 5 7 0 1.126927 11.192010 5.092786 6 7 0 2.131418 10.913695 5.954329 7 7 0 2.718906 12.602311 4.576992 8 7 0 -0.490005 7.382039 6.489537 9 7 0 3.765241 4.253761 11.995104 10 6 0 3.058276 11.782570 5.605671 11 6 0 1.499056 12.197948 4.282331 12 6 0 -0.103083 10.428068 5.111498 13 6 0 -0.055679 9.191850 4.174608 14 6 0 -1.349053 8.335758 4.370750 15 6 0 -1.361821 7.112870 3.442862 16 6 0 -1.474881 7.878245 5.800913 17 6 0 -2.192350 7.232025 8.032916 18 6 0 -0.872892 7.015627 7.765425 19 6 0 2.983646 4.723230 11.282522 20 6 0 0.122259 6.433585 8.683382 21 6 0 -0.113979 6.374911 10.060929 22 6 0 0.817828 5.813033 10.915500 23 6 0 2.013633 5.304236 10.400062 24 6 0 2.264829 5.365348 9.027000 25 6 0 1.323995 5.926395 8.180241 26 6 0 0.064276 9.651573 2.725018 27 6 0 1.173750 9.302380 1.959468 28 6 0 1.274965 9.743785 0.651897 29 6 0 0.308088 10.531841 0.054440 30 6 0 -0.803975 10.887751 0.806877 31 6 0 -0.902303 10.445334 2.112536 32 1 0 4.010782 11.832251 6.114254 33 1 0 0.857129 12.599598 3.511695 34 1 0 0.928659 7.988714 5.319972 35 1 0 -2.207870 8.968117 4.136646 36 1 0 -2.742477 7.007101 8.933752 37 1 0 -1.027100 6.786603 10.475318 38 1 0 0.628435 5.773487 11.981767 39 1 0 3.192774 4.971455 8.629098 40 1 0 1.513694 5.968980 7.115013 41 1 0 1.952158 8.688726 2.391533 42 1 0 0.426740 10.856158 -0.972140 43 1 0 -1.595481 11.502517 0.395472 44 1 0 -0.928325 11.083137 4.832861 45 1 0 -0.246538 10.104534 6.141780 46 1 0 -0.475976 6.499784 3.616246 47 1 0 -2.249468 6.504254 3.627346 48 1 0 -1.371541 7.421348 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909017 0.000000 3 F 8.714311 5.416611 0.000000 4 O 4.651222 4.233782 4.797093 0.000000 5 N 5.475606 3.882937 5.598869 2.841892 0.000000 6 N 5.959745 5.185591 6.211692 3.088251 1.352301 7 N 7.659735 5.342774 5.654930 4.489539 2.188467 8 N 2.551626 5.245104 7.422211 2.772583 4.368211 9 N 9.343159 12.665872 13.182608 9.019008 10.136173 10 C 7.239546 5.854296 6.192791 4.061821 2.083728 11 C 6.630874 4.036177 5.244434 3.802647 1.344332 12 C 4.115618 2.998295 5.823543 2.421511 1.448062 13 C 4.044334 2.870776 4.881317 1.406047 2.498449 14 C 2.846418 2.994129 5.875224 2.438096 3.848375 15 C 3.699382 3.806734 5.596518 2.956016 5.055245 16 C 1.735502 4.215465 7.167332 2.941681 4.272223 17 C 1.718857 6.326521 9.535129 4.993436 5.945036 18 C 2.540488 6.335484 8.796191 4.092165 5.346444 19 C 8.188875 11.555009 12.284600 7.989975 9.143597 20 C 3.985441 7.619114 9.500137 4.767177 6.045193 21 C 4.700882 8.698783 10.849490 6.083545 7.030415 22 C 6.073392 9.922645 11.649561 6.968657 7.933028 23 C 6.759393 10.192997 11.238598 6.773086 7.976172 24 C 6.291684 9.294135 9.942403 5.621164 7.121998 25 C 4.977410 7.978130 9.001755 4.486719 6.107202 26 C 5.270905 2.370839 3.620097 2.358620 3.018028 27 C 6.426838 3.619339 2.345802 2.651700 3.659314 28 C 7.588975 4.071502 1.345110 4.034665 4.673411 29 C 7.831940 3.614321 2.348999 4.945557 5.146965 30 C 6.918255 2.344078 3.605030 4.794922 4.710622 31 C 5.604864 1.357647 4.059144 3.681562 3.682009 32 H 8.023420 6.928554 6.845240 4.787925 3.125689 33 H 6.819192 3.438958 5.032976 4.289853 2.133997 34 H 4.132137 4.774888 5.743796 0.976401 3.217458 35 H 2.844802 2.275914 6.218299 3.354302 4.120773 36 H 2.454510 7.238909 10.613587 6.056403 6.873047 37 H 4.424728 8.703136 11.371388 6.582773 7.281422 38 H 6.770794 10.780626 12.695124 7.988286 8.778778 39 H 7.115423 9.737776 9.787238 5.807999 7.447720 40 H 4.918460 7.365568 7.997108 3.640525 5.614182 41 H 6.570813 4.507722 2.585552 2.257605 3.774149 42 H 8.863664 4.503623 2.588884 5.988263 6.114440 43 H 7.352676 2.554187 4.505509 5.761391 5.438076 44 H 4.186793 2.294645 6.135008 3.358376 2.074481 45 H 3.531371 3.821049 6.767484 2.727196 2.041911 46 H 4.197091 4.643896 5.470874 2.616254 5.173630 47 H 3.436915 4.391512 6.571431 3.936280 5.960085 48 H 4.593320 3.476460 4.882468 3.361003 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430678 6.419204 0.000000 9 N 9.138658 11.217018 7.629188 0.000000 10 C 1.317411 1.358429 5.721556 9.899880 0.000000 11 C 2.201082 1.318472 5.658720 11.301883 2.086848 12 C 2.437046 3.602312 3.365560 10.023474 3.474633 13 C 3.303869 4.414916 2.970345 10.007213 4.296102 14 C 4.611633 5.898670 2.477257 10.047362 5.729755 15 C 5.740771 6.933437 3.180368 10.373144 6.783886 16 C 4.716237 6.434488 1.300155 8.886156 5.985933 17 C 6.047329 8.056291 2.302716 7.749960 7.359895 18 C 5.244129 7.367371 1.381575 6.857869 6.545409 19 C 8.212052 10.349596 6.489085 1.157180 9.059055 20 C 5.617459 7.852273 2.467264 5.384278 6.834043 21 C 6.519703 8.768085 3.729684 4.825832 7.691248 22 C 7.235709 9.480774 4.874562 3.504871 8.297545 23 C 7.158523 9.363090 5.087010 2.591484 8.126886 24 C 6.343758 8.507784 4.253806 3.506638 7.315448 25 C 5.520849 7.713432 2.875408 4.828102 6.628041 26 C 4.036641 4.379922 4.430532 11.347599 4.669405 27 C 4.412752 4.486478 5.193969 11.529023 4.795580 28 C 5.497089 5.065818 6.539955 12.845629 5.645948 29 C 6.187005 5.527420 7.208931 13.926438 6.320129 30 C 5.925661 5.437294 6.684401 13.786369 6.224637 31 C 4.917540 4.882545 5.358350 12.561318 5.447604 32 H 2.097935 2.150607 6.340530 9.595739 1.080922 33 H 3.229944 2.145013 6.156723 12.250647 3.146001 34 H 3.225609 5.004227 1.936116 8.158030 4.360073 35 H 5.091037 6.137947 3.317046 10.938855 6.149104 36 H 6.920498 8.950667 3.344906 7.700854 8.217662 37 H 6.888285 9.090945 4.065644 5.629527 8.084766 38 H 8.062921 10.287545 5.831204 3.485584 9.092183 39 H 6.602354 8.652981 4.894026 3.488955 7.453220 40 H 5.116540 7.203830 2.530369 5.641519 6.201748 41 H 4.204299 4.547557 4.946234 10.732416 4.596308 42 H 7.133387 6.252675 8.281700 14.929389 7.144986 43 H 6.718435 6.108076 7.438955 14.691265 6.991571 44 H 3.263192 3.959249 4.078582 10.952975 4.120610 45 H 2.518840 4.181066 2.755393 9.197137 3.744999 46 H 5.634513 6.954936 3.005722 9.655972 6.660073 47 H 6.637031 7.922933 3.472514 10.548025 7.742516 48 H 6.093248 6.951985 4.187393 11.338412 6.996028 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386065 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894688 3.919095 2.561955 1.535120 0.000000 16 C 5.459875 2.976360 2.526769 1.506824 2.481731 17 C 7.235590 4.807745 4.826263 3.916738 4.666109 18 C 6.679411 4.390978 4.277587 3.673322 4.351213 19 C 10.347854 8.952910 8.929082 8.921616 9.276515 20 C 7.381917 5.363304 5.288547 4.937795 5.488805 21 C 8.360732 6.397270 6.525896 6.143978 6.774991 22 C 9.232017 7.472152 7.590721 7.341204 7.891817 23 C 9.231180 7.661791 7.625738 7.539920 7.941504 24 C 8.353605 6.824170 6.600953 6.600314 6.883968 25 C 7.386252 5.631944 5.348999 5.240461 5.573516 26 C 3.311773 2.515201 1.525466 2.537184 2.999011 27 C 3.726370 3.582286 2.535855 3.621212 3.663814 28 C 4.387846 4.717553 3.805883 4.764229 4.654443 29 C 4.697806 5.074807 4.347838 5.118538 5.095033 30 C 4.370280 4.385467 3.844169 4.417122 4.637816 31 C 3.680515 3.103679 2.557369 3.122408 3.617491 32 H 3.130247 4.461069 5.222074 6.632730 7.633725 33 H 1.080404 2.863027 3.589627 4.877043 5.918839 34 H 4.372609 2.656765 1.930886 2.491874 3.088195 35 H 4.918774 2.740788 2.164121 1.091901 2.153851 36 H 8.159118 5.768799 5.885699 4.952570 5.662797 37 H 8.603325 6.548636 6.813796 6.306289 7.047973 38 H 10.065435 8.330716 8.550143 8.270627 8.869496 39 H 8.601469 7.280852 6.943101 7.076740 7.226827 40 H 6.842832 5.148933 4.636357 4.618218 4.802267 41 H 4.011865 3.827210 2.732014 3.865214 3.817208 42 H 5.528085 6.121652 5.430623 6.168657 6.058333 43 H 5.016718 5.061877 4.689567 5.088411 5.348849 44 H 2.727281 1.089852 2.184439 2.817561 4.228834 45 H 3.299550 1.089373 2.176967 2.735078 4.180677 46 H 6.067412 4.219744 2.781301 2.168487 1.091173 47 H 6.848255 4.712324 3.512176 2.172051 1.091955 48 H 5.883351 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718030 3.027723 2.501161 3.716937 1.398887 22 C 5.973325 4.402726 3.771968 2.452172 2.418936 23 C 6.320397 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933470 3.763016 2.452834 2.418638 25 C 4.159883 3.753805 2.486928 3.718360 1.398057 26 C 3.869732 6.254627 5.764737 10.297677 6.772069 27 C 4.878536 7.245949 6.567125 10.543418 7.385570 28 C 6.128154 8.532916 7.915707 11.880057 8.763043 29 C 6.575904 8.988719 8.556738 12.921625 9.554522 30 C 5.869211 8.216298 7.963635 12.731320 9.095979 31 C 4.530113 6.858607 6.612028 11.486154 7.766588 32 H 6.769406 7.957525 7.055248 8.848965 7.132085 33 H 5.741948 7.651902 7.229656 11.266987 8.081219 34 H 2.453674 4.203967 3.189471 7.101996 3.792260 35 H 2.120112 4.265580 4.331560 9.799716 5.703171 36 H 3.490038 1.079229 2.204633 6.597066 2.932289 37 H 4.821022 2.742542 2.723922 4.582049 2.157934 38 H 6.859803 5.067305 4.644829 2.671891 3.401659 39 H 6.183450 5.870704 4.631869 2.673202 3.401299 40 H 3.782028 4.021516 2.685945 4.591381 2.147494 41 H 4.901566 7.150114 6.297530 9.789729 6.929759 42 H 7.639266 10.054104 9.632433 13.940133 10.624546 43 H 6.509123 8.770628 8.658552 13.618186 9.865808 44 H 3.392224 5.164221 5.014743 9.866614 6.127690 45 H 2.565420 3.951441 3.545404 8.112937 4.480136 46 H 2.769609 4.794693 4.199919 8.596331 5.102757 47 H 2.685560 4.465642 4.390918 9.442417 5.585122 48 H 3.436812 5.699335 5.407597 10.257419 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036409 9.076686 9.033583 7.932788 6.724827 27 C 8.709879 9.618354 9.377323 8.163374 7.079397 28 C 10.090013 11.000061 10.736943 9.502257 8.441021 29 C 10.843802 11.852832 11.716170 10.536998 9.395256 30 C 10.318880 11.426603 11.451801 10.367493 9.138369 31 C 8.964751 10.095011 10.179227 9.145862 7.886333 32 H 7.897624 8.335341 8.060505 7.304333 6.809278 33 H 9.087478 10.043671 10.099971 9.205139 8.157507 34 H 5.115479 6.004648 5.847298 4.733862 3.548321 35 H 6.797516 8.066118 8.394968 7.543244 6.170639 36 H 2.929026 4.246045 5.260266 5.270404 4.274564 37 H 1.083974 2.131984 3.383657 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141091 1.082825 41 H 8.272986 9.067212 8.694544 7.427787 6.444703 42 H 11.920678 12.919057 12.754178 11.554668 10.434256 43 H 11.041207 12.201036 12.310005 11.272538 10.010949 44 H 7.082602 8.235384 8.546610 7.776898 6.547510 45 H 5.411782 6.506785 6.803249 6.090266 4.907009 46 H 6.456049 7.444774 7.324455 6.170511 4.939505 47 H 6.779973 7.937461 8.092204 7.129674 5.816563 48 H 7.837407 8.941975 8.944483 7.836974 6.554099 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640673 5.631274 6.456294 7.219582 7.227877 33 H 3.152511 3.658046 4.063090 4.065670 3.606345 34 H 3.200945 3.616460 4.999113 5.880344 5.636884 35 H 2.760879 4.035739 4.987512 5.043777 4.091855 36 H 7.308862 8.321405 9.603041 10.028555 9.212129 37 H 8.334645 9.148365 10.513992 11.153665 10.504663 38 H 10.052125 10.639405 12.022779 12.845454 12.372778 39 H 8.157767 8.204714 9.491515 10.619043 10.590736 40 H 5.910530 6.148721 7.488526 8.492637 8.328173 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734526 3.980729 4.912109 4.966483 4.032639 45 H 3.460641 4.489143 5.708233 6.127472 5.420825 46 H 3.319628 3.649802 4.730402 5.436792 5.220574 47 H 4.009143 4.725437 5.636443 5.960555 5.409209 48 H 2.672754 3.194918 3.929404 4.240289 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486578 0.000000 33 H 3.113535 4.160248 0.000000 34 H 4.435658 4.990305 4.953306 0.000000 35 H 2.825544 7.126418 4.792957 3.492464 0.000000 36 H 7.857269 8.765738 8.580903 5.244064 5.209953 37 H 9.128966 8.358093 9.264625 5.643372 6.806760 38 H 11.025926 9.087167 10.880726 7.026867 8.932872 39 H 9.444500 7.352830 9.477954 5.018005 8.082225 40 H 7.134393 6.450963 7.574964 2.764735 5.631654 41 H 3.363251 5.289455 4.212928 3.180145 4.519879 42 H 3.383837 8.000943 4.830071 6.932881 6.050253 43 H 2.132238 8.015197 4.114575 6.555060 4.560109 44 H 2.794215 5.157317 2.689420 3.641583 2.568124 45 H 4.096459 4.594621 3.789561 2.556003 3.026355 46 H 4.243850 7.403124 6.244664 2.663192 3.059891 47 H 4.431887 8.588539 6.842335 3.894753 2.516294 48 H 3.073293 7.889841 5.746793 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316800 0.000000 38 H 4.709060 2.456947 0.000000 39 H 6.282027 4.950821 4.296449 0.000000 40 H 4.743469 4.291362 4.950474 2.471198 0.000000 41 H 8.226061 8.822790 10.110561 7.366440 5.468138 42 H 11.089899 12.235981 13.916821 11.595880 9.511468 43 H 9.717334 11.142989 13.115251 11.548799 9.243335 44 H 6.059912 7.092763 9.040063 8.291413 6.109524 45 H 4.859929 5.513392 7.323182 6.660639 4.598740 46 H 5.802608 6.887152 8.469307 6.397202 4.059791 47 H 5.352929 6.961941 8.866380 7.548840 5.158656 48 H 6.692606 8.111355 9.929699 8.104583 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471070 5.965379 4.506816 0.000000 45 H 4.571994 7.185130 6.065810 1.770810 0.000000 46 H 3.491021 6.391101 6.054256 4.763601 4.407400 47 H 4.894162 6.874331 5.987933 4.915777 4.826606 48 H 3.557140 5.135882 4.550704 4.420699 4.742855 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4792250163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-4967.chk" B after Tr= -0.000009 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3002 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2246 202. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000115 -0.000000178 2 9 0.000000237 0.000000592 0.000000296 3 9 0.000000196 0.000000704 0.000000164 4 8 -0.000000030 0.000000085 0.000000005 5 7 0.000000339 -0.000000125 0.000000507 6 7 0.000000028 -0.000000122 0.000000228 7 7 0.000000521 0.000000032 0.000000647 8 7 -0.000000193 -0.000000154 -0.000000145 9 7 -0.000000465 -0.000001294 -0.000000614 10 6 0.000000213 -0.000000317 0.000000638 11 6 0.000000178 -0.000000036 0.000000712 12 6 0.000000243 0.000000101 0.000000307 13 6 0.000000088 0.000000325 0.000000051 14 6 -0.000000008 0.000000260 -0.000000063 15 6 -0.000000052 0.000000477 -0.000000231 16 6 0.000000016 0.000000065 -0.000000103 17 6 -0.000000154 -0.000000164 -0.000000204 18 6 -0.000000080 -0.000000241 -0.000000389 19 6 -0.000000462 -0.000001102 -0.000000551 20 6 -0.000000220 -0.000000497 -0.000000314 21 6 -0.000000261 -0.000000671 -0.000000379 22 6 -0.000000229 -0.000000903 -0.000000436 23 6 -0.000000361 -0.000000899 -0.000000482 24 6 -0.000000354 -0.000000740 -0.000000391 25 6 -0.000000303 -0.000000496 -0.000000368 26 6 0.000000166 0.000000432 0.000000203 27 6 0.000000127 0.000000485 0.000000143 28 6 0.000000171 0.000000650 0.000000271 29 6 0.000000289 0.000000859 0.000000273 30 6 0.000000265 0.000000809 0.000000341 31 6 0.000000225 0.000000600 0.000000336 32 1 0.000000268 -0.000000370 0.000000576 33 1 0.000000350 0.000000277 0.000000577 34 1 -0.000000025 -0.000000045 -0.000000059 35 1 0.000000042 0.000000424 0.000000003 36 1 -0.000000185 -0.000000283 -0.000000274 37 1 -0.000000244 -0.000000638 -0.000000293 38 1 -0.000000337 -0.000001023 -0.000000423 39 1 -0.000000369 -0.000000734 -0.000000492 40 1 -0.000000253 -0.000000354 -0.000000383 41 1 0.000000072 0.000000358 0.000000042 42 1 0.000000305 0.000000995 0.000000364 43 1 0.000000332 0.000000943 0.000000414 44 1 0.000000193 0.000000191 0.000000337 45 1 0.000000129 -0.000000016 0.000000231 46 1 -0.000000143 0.000000355 -0.000000329 47 1 -0.000000146 0.000000479 -0.000000365 48 1 -0.000000030 0.000000612 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000048 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.32D-11 DEPred=-2.92D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.95164741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 0.00000 0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R20 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 0.00000 0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 0.00000 0.00000 0.00000 2.03945 R31 2.78486 -0.00000 0.00000 -0.00000 -0.00000 2.78486 R32 2.71044 -0.00000 0.00000 0.00000 0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 -0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 -0.00000 0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 0.00000 0.00000 0.00000 0.00000 1.86568 A3 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A5 2.26229 -0.00000 0.00000 0.00000 0.00000 2.26229 A6 1.79081 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 0.00000 0.00000 0.00000 2.12440 A11 2.15161 -0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 0.00000 0.00000 -0.00000 -0.00000 1.96764 A16 1.89946 -0.00000 0.00000 0.00000 0.00000 1.89946 A17 1.85538 -0.00000 0.00000 -0.00000 -0.00000 1.85538 A18 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A20 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 -0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 -0.00000 0.00000 -0.00000 -0.00000 1.91349 A26 1.92762 0.00000 0.00000 0.00000 0.00000 1.92762 A27 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A28 1.93309 -0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 0.00000 0.00000 0.00000 1.90829 A31 1.90203 -0.00000 0.00000 0.00000 0.00000 1.90203 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 0.00000 0.00000 0.00000 0.00000 1.92692 A35 1.93333 -0.00000 0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A40 2.14017 0.00000 0.00000 0.00000 0.00000 2.14017 A41 2.15955 -0.00000 0.00000 -0.00000 -0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A43 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A44 2.24454 0.00000 0.00000 -0.00000 -0.00000 2.24454 A45 1.99023 0.00000 0.00000 0.00000 0.00000 1.99023 A46 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A47 2.20672 0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 0.00000 0.00000 0.00000 0.00000 2.11288 A49 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A50 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 -0.00000 2.10776 A52 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A53 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A56 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A57 2.09330 0.00000 0.00000 0.00000 0.00000 2.09330 A58 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A59 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A60 2.09045 0.00000 0.00000 -0.00000 -0.00000 2.09045 A61 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A62 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A63 2.10716 0.00000 0.00000 -0.00000 -0.00000 2.10716 A64 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10542 0.00000 0.00000 0.00000 0.00000 2.10542 A67 2.13544 -0.00000 0.00000 -0.00000 -0.00000 2.13544 A68 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 A69 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A70 2.09004 0.00000 0.00000 0.00000 0.00000 2.09004 A71 2.10129 -0.00000 0.00000 -0.00000 -0.00000 2.10129 A72 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 -0.00000 0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A82 2.05332 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.11369 0.00000 0.00000 0.00000 0.00000 3.11369 D3 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D4 -3.11371 -0.00000 0.00000 0.00000 0.00000 -3.11371 D5 1.25200 -0.00000 0.00000 0.00001 0.00001 1.25201 D6 -0.85722 0.00000 0.00000 0.00001 0.00001 -0.85721 D7 -2.95498 -0.00000 0.00000 0.00001 0.00001 -2.95497 D8 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D9 3.11611 0.00000 0.00000 -0.00000 -0.00000 3.11611 D10 -0.00238 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.546688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976138 7.927267 6.670278 2 9 0 -1.999783 10.813985 2.821643 3 9 0 2.357990 9.390873 -0.063532 4 8 0 1.085911 8.421957 4.459201 5 7 0 1.126917 11.192013 5.092790 6 7 0 2.131396 10.913704 5.954348 7 7 0 2.718905 12.602306 4.577004 8 7 0 -0.490007 7.382035 6.489534 9 7 0 3.765247 4.253751 11.995090 10 6 0 3.058261 11.782574 5.605695 11 6 0 1.499058 12.197943 4.282332 12 6 0 -0.103094 10.428072 5.111494 13 6 0 -0.055683 9.191852 4.174608 14 6 0 -1.349054 8.335755 4.370749 15 6 0 -1.361817 7.112866 3.442864 16 6 0 -1.474882 7.878246 5.800913 17 6 0 -2.192346 7.232038 8.032921 18 6 0 -0.872891 7.015631 7.765425 19 6 0 2.983651 4.723222 11.282510 20 6 0 0.122261 6.433586 8.683380 21 6 0 -0.113963 6.374933 10.060929 22 6 0 0.817844 5.813052 10.915498 23 6 0 2.013636 5.304231 10.400054 24 6 0 2.264818 5.365321 9.026988 25 6 0 1.323984 5.926372 8.180232 26 6 0 0.064275 9.651573 2.725018 27 6 0 1.173755 9.302385 1.959472 28 6 0 1.274973 9.743790 0.651902 29 6 0 0.308094 10.531840 0.054439 30 6 0 -0.803974 10.887744 0.806872 31 6 0 -0.902305 10.445328 2.112530 32 1 0 4.010761 11.832259 6.114289 33 1 0 0.857141 12.599586 3.511683 34 1 0 0.928656 7.988717 5.319975 35 1 0 -2.207873 8.968111 4.136642 36 1 0 -2.742470 7.007121 8.933760 37 1 0 -1.027074 6.786644 10.475322 38 1 0 0.628462 5.773523 11.981767 39 1 0 3.192753 4.971410 8.629081 40 1 0 1.513672 5.968941 7.115001 41 1 0 1.952164 8.688736 2.391542 42 1 0 0.426749 10.856157 -0.972140 43 1 0 -1.595482 11.502506 0.395463 44 1 0 -0.928333 11.083141 4.832848 45 1 0 -0.246557 10.104542 6.141776 46 1 0 -0.475970 6.499783 3.616251 47 1 0 -2.249463 6.504247 3.627347 48 1 0 -1.371535 7.421342 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909012 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651217 4.233781 4.797092 0.000000 5 N 5.475591 3.882945 5.598866 2.841887 0.000000 6 N 5.959720 5.185598 6.211701 3.088253 1.352301 7 N 7.659719 5.342789 5.654921 4.489528 2.188467 8 N 2.551626 5.245106 7.422209 2.772581 4.368211 9 N 9.343158 12.665874 13.182593 9.019002 10.136173 10 C 7.239523 5.854307 6.192797 4.061817 2.083728 11 C 6.630862 4.036191 5.244419 3.802636 1.344331 12 C 4.115606 2.998296 5.823539 2.421511 1.448061 13 C 4.044330 2.870776 4.881317 1.406047 2.498448 14 C 2.846419 2.994128 5.875227 2.438096 3.848374 15 C 3.699390 3.806731 5.596524 2.956016 5.055244 16 C 1.735502 4.215464 7.167333 2.941679 4.272218 17 C 1.718857 6.326519 9.535128 4.993431 5.945021 18 C 2.540488 6.335485 8.796188 4.092160 5.346436 19 C 8.188875 11.555011 12.284587 7.989969 9.143596 20 C 3.985441 7.619116 9.500131 4.767172 6.045188 21 C 4.700883 8.698780 10.849477 6.083533 7.030395 22 C 6.073393 9.922643 11.649547 6.968645 7.933011 23 C 6.759393 10.192999 11.238587 6.773081 7.976170 24 C 6.291683 9.294142 9.942399 5.621167 7.122013 25 C 4.977408 7.978137 9.001754 4.486724 6.107217 26 C 5.270903 2.370839 3.620097 2.358620 3.018030 27 C 6.426838 3.619339 2.345802 2.651700 3.659312 28 C 7.588976 4.071502 1.345110 4.034664 4.673410 29 C 7.831941 3.614321 2.348999 4.945557 5.146967 30 C 6.918255 2.344078 3.605030 4.794922 4.710627 31 C 5.604862 1.357647 4.059144 3.681562 3.682014 32 H 8.023393 6.928566 6.845252 4.787924 3.125689 33 H 6.819188 3.438974 5.032946 4.289838 2.133997 34 H 4.132131 4.774888 5.743795 0.976401 3.217456 35 H 2.844802 2.275913 6.218303 3.354302 4.120774 36 H 2.454510 7.238907 10.613587 6.056397 6.873029 37 H 4.424730 8.703129 11.371373 6.582756 7.281388 38 H 6.770796 10.780622 12.695106 7.988270 8.778753 39 H 7.115421 9.737785 9.787237 5.808008 7.447747 40 H 4.918457 7.365579 7.997114 3.640541 5.614214 41 H 6.570813 4.507722 2.585551 2.257605 3.774145 42 H 8.863667 4.503623 2.588884 5.988262 6.114442 43 H 7.352676 2.554187 4.505509 5.761390 5.438083 44 H 4.186788 2.294645 6.134999 3.358376 2.074481 45 H 3.531352 3.821046 6.767484 2.727200 2.041910 46 H 4.197098 4.643894 5.470881 2.616255 5.173629 47 H 3.436928 4.391508 6.571439 3.936281 5.960084 48 H 4.593328 3.476457 4.882476 3.361004 5.266113 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430673 6.419199 0.000000 9 N 9.138654 11.217005 7.629186 0.000000 10 C 1.317411 1.358429 5.721548 9.899867 0.000000 11 C 2.201082 1.318472 5.658718 11.301878 2.086848 12 C 2.437045 3.602312 3.365566 10.023482 3.474633 13 C 3.303871 4.414913 2.970346 10.007212 4.296103 14 C 4.611631 5.898668 2.477256 10.047359 5.729754 15 C 5.740772 6.933435 3.180363 10.373133 6.783885 16 C 4.716227 6.434482 1.300155 8.886154 5.985923 17 C 6.047303 8.056273 2.302716 7.749960 7.359869 18 C 5.244112 7.367358 1.381575 6.857869 6.545390 19 C 8.212047 10.349584 6.489083 1.157180 9.059043 20 C 5.617446 7.852261 2.467263 5.384278 6.834026 21 C 6.519670 8.768053 3.729682 4.825832 7.691210 22 C 7.235680 9.480744 4.874560 3.504871 8.297510 23 C 7.158516 9.363077 5.087009 2.591484 8.126872 24 C 6.343774 8.507791 4.253806 3.506637 7.315458 25 C 5.520865 7.713440 2.875408 4.828102 6.628051 26 C 4.036649 4.379925 4.430532 11.347595 4.669413 27 C 4.412761 4.486473 5.193968 11.529014 4.795585 28 C 5.497099 5.065815 6.539954 12.845618 5.645956 29 C 6.187016 5.527425 7.208931 13.926430 6.320141 30 C 5.925671 5.437305 6.684401 13.786365 6.224651 31 C 4.917549 4.882555 5.358350 12.561316 5.447615 32 H 2.097936 2.150607 6.340521 9.595722 1.080922 33 H 3.229944 2.145013 6.156723 12.250642 3.146001 34 H 3.225610 5.004219 1.936113 8.158025 4.360069 35 H 5.091036 6.137950 3.317047 10.938855 6.149104 36 H 6.920467 8.950645 3.344905 7.700854 8.217630 37 H 6.888234 9.090899 4.065641 5.629527 8.084711 38 H 8.062881 10.287505 5.831201 3.485584 9.092135 39 H 6.602388 8.653002 4.894027 3.488954 7.453248 40 H 5.116579 7.203857 2.530370 5.641518 6.201781 41 H 4.204307 4.547545 4.946232 10.732404 4.596309 42 H 7.133398 6.252680 8.281699 14.929380 7.144999 43 H 6.718446 6.108092 7.438956 14.691263 6.991586 44 H 3.263191 3.959250 4.078593 10.952989 4.120610 45 H 2.518836 4.181065 2.755403 9.197152 3.744996 46 H 5.634514 6.954931 3.005715 9.655957 6.660072 47 H 6.637030 7.922932 3.472509 10.548014 7.742514 48 H 6.093251 6.951985 4.187388 11.338399 6.996031 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386061 1.551852 0.000000 14 C 4.799589 2.545370 1.563388 0.000000 15 C 5.894685 3.919094 2.561956 1.535120 0.000000 16 C 5.459871 2.976359 2.526768 1.506824 2.481731 17 C 7.235578 4.807738 4.826259 3.916738 4.666113 18 C 6.679404 4.390978 4.277585 3.673321 4.351211 19 C 10.347849 8.952918 8.929081 8.921613 9.276505 20 C 7.381911 5.363308 5.288546 4.937794 5.488799 21 C 8.360710 6.397262 6.525888 6.143975 6.774989 22 C 9.231997 7.472148 7.590714 7.341200 7.891812 23 C 9.231174 7.661798 7.625736 7.539917 7.941495 24 C 8.353614 6.824188 6.600959 6.600312 6.883955 25 C 7.386263 5.631962 5.349006 5.240460 5.573504 26 C 3.311771 2.515200 1.525465 2.537185 2.999012 27 C 3.726359 3.582283 2.535855 3.621214 3.663818 28 C 4.387836 4.717550 3.805882 4.764232 4.654448 29 C 4.697804 5.074805 4.347837 5.118540 5.095037 30 C 4.370285 4.385465 3.844169 4.417123 4.637817 31 C 3.680522 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461069 5.222076 6.632728 7.633726 33 H 1.080404 2.863027 3.589620 4.877043 5.918835 34 H 4.372602 2.656769 1.930887 2.491873 3.088191 35 H 4.918778 2.740788 2.164122 1.091901 2.153851 36 H 8.159104 5.768789 5.885695 4.952570 5.662803 37 H 8.603292 6.548617 6.813782 6.306286 7.047975 38 H 10.065407 8.330705 8.550132 8.270623 8.869494 39 H 8.601489 7.280878 6.943112 7.076739 7.226811 40 H 6.842857 5.148963 4.636372 4.618218 4.802249 41 H 4.011848 3.827207 2.732014 3.865217 3.817213 42 H 5.528083 6.121649 5.430623 6.168659 6.058337 43 H 5.016728 5.061875 4.689567 5.088412 5.348849 44 H 2.727283 1.089853 2.184438 2.817564 4.228835 45 H 3.299551 1.089373 2.176967 2.735076 4.180676 46 H 6.067407 4.219744 2.781302 2.168487 1.091173 47 H 6.848254 4.712323 3.512176 2.172051 1.091955 48 H 5.883350 4.245270 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606431 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933469 3.763015 2.452834 2.418638 25 C 4.159882 3.753803 2.486927 3.718360 1.398057 26 C 3.869732 6.254624 5.764735 10.297673 6.772066 27 C 4.878536 7.245947 6.567122 10.543410 7.385566 28 C 6.128155 8.532915 7.915705 11.880047 8.763038 29 C 6.575905 8.988719 8.556737 12.921618 9.554519 30 C 5.869212 8.216298 7.963634 12.731317 9.095978 31 C 4.530113 6.858605 6.612027 11.486152 7.766587 32 H 6.769395 7.957494 7.055225 8.848948 7.132064 33 H 5.741948 7.651898 7.229654 11.266983 8.081216 34 H 2.453671 4.203961 3.189466 7.101992 3.792255 35 H 2.120113 4.265581 4.331561 9.799716 5.703171 36 H 3.490039 1.079229 2.204633 6.597066 2.932288 37 H 4.821020 2.742546 2.723922 4.582050 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870702 4.631868 2.673202 3.401298 40 H 3.782027 4.021512 2.685944 4.591381 2.147494 41 H 4.901567 7.150112 6.297527 9.789719 6.929753 42 H 7.639267 10.054104 9.632432 13.940125 10.624543 43 H 6.509124 8.770628 8.658552 13.618185 9.865808 44 H 3.392230 5.164222 5.014750 9.866627 6.127700 45 H 2.565417 3.951430 3.545405 8.112952 4.480145 46 H 2.769608 4.794696 4.199915 8.596317 5.102749 47 H 2.685561 4.465650 4.390918 9.442407 5.585117 48 H 3.436812 5.699339 5.407595 10.257408 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076677 9.033580 7.932791 6.724830 27 C 8.709868 9.618342 9.377316 8.163373 7.079398 28 C 10.090002 11.000049 10.736935 9.502255 8.441021 29 C 10.843793 11.852822 11.716164 10.536997 9.395258 30 C 10.318874 11.426597 11.451798 10.367495 9.138372 31 C 8.964745 10.095005 10.179226 9.145866 7.886338 32 H 7.897577 8.335297 8.060486 7.304342 6.809287 33 H 9.087463 10.043658 10.099967 9.205147 8.157517 34 H 5.115467 6.004637 5.847294 4.733865 3.548326 35 H 6.797515 8.066117 8.394967 7.543244 6.170640 36 H 2.929030 4.246048 5.260266 5.270402 4.274561 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272973 9.067198 8.694534 7.427785 6.444703 42 H 11.920669 12.919048 12.754171 11.554667 10.434257 43 H 11.041202 12.201031 12.310004 11.272541 10.010953 44 H 7.082603 8.235387 8.546623 7.776920 6.547532 45 H 5.411777 6.506785 6.803263 6.090293 4.907036 46 H 6.456045 7.444767 7.324443 6.170494 4.939489 47 H 6.779976 7.937460 8.092195 7.129657 5.816547 48 H 7.837404 8.941970 8.944473 7.836960 6.554087 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640682 5.631284 6.456308 7.219598 7.227894 33 H 3.152501 3.658024 4.063066 4.065656 3.606343 34 H 3.200945 3.616459 4.999113 5.880343 5.636884 35 H 2.760880 4.035742 4.987516 5.043780 4.091857 36 H 7.308860 8.321403 9.603041 10.028556 9.212129 37 H 8.334631 9.148350 10.513978 11.153653 10.504653 38 H 10.052114 10.639389 12.022764 12.845441 12.372769 39 H 8.157773 8.204717 9.491517 10.619045 10.590741 40 H 5.910540 6.148729 7.488532 8.492644 8.328181 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734521 3.980722 4.912100 4.966474 4.032632 45 H 3.460641 4.489143 5.708232 6.127470 5.420823 46 H 3.319630 3.649806 4.730407 5.436796 5.220575 47 H 4.009144 4.725441 5.636449 5.960559 5.409211 48 H 2.672755 3.194923 3.929410 4.240293 3.855381 31 32 33 34 35 31 C 0.000000 32 H 6.486591 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990302 4.953297 0.000000 35 H 2.825545 7.126418 4.792964 3.492463 0.000000 36 H 7.857267 8.765700 8.580897 5.244057 5.209953 37 H 9.128955 8.358027 9.264601 5.643356 6.806757 38 H 11.025917 9.087108 10.880706 7.026854 8.932870 39 H 9.444507 7.352861 9.477970 5.018014 8.082226 40 H 7.134403 6.450998 7.574984 2.764753 5.631655 41 H 3.363251 5.289461 4.212901 3.180145 4.519882 42 H 3.383837 8.000961 4.830056 6.932881 6.050257 43 H 2.132238 8.015215 4.114581 6.555060 4.560110 44 H 2.794210 5.157316 2.689424 3.641587 2.568127 45 H 4.096457 4.594618 3.789563 2.556012 3.026350 46 H 4.243850 7.403124 6.244655 2.663189 3.059891 47 H 4.431887 8.588538 6.842333 3.894750 2.516294 48 H 3.073292 7.889845 5.746788 3.763163 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316810 0.000000 38 H 4.709065 2.456948 0.000000 39 H 6.282024 4.950821 4.296449 0.000000 40 H 4.743463 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822773 10.110543 7.366443 5.468147 42 H 11.089900 12.235968 13.916809 11.595882 9.511474 43 H 9.717335 11.142980 13.115244 11.548804 9.243342 44 H 6.059911 7.092754 9.040061 8.291441 6.109554 45 H 4.859915 5.513372 7.323174 6.660675 4.598779 46 H 5.802613 6.887152 8.469302 6.397180 4.059769 47 H 5.352940 6.961951 8.866383 7.548818 5.158631 48 H 6.692611 8.111356 9.929695 8.104566 5.718496 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471064 5.965370 4.506810 0.000000 45 H 4.571995 7.185128 6.065807 1.770810 0.000000 46 H 3.491027 6.391106 6.054257 4.763603 4.407402 47 H 4.894167 6.874336 5.987934 4.915779 4.826604 48 H 3.557146 5.135887 4.550704 4.420698 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303113 0.0724360 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797251190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000006 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3131 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2849 2393. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000050 -0.000000008 -0.000000132 2 9 0.000000231 0.000000620 0.000000340 3 9 0.000000113 0.000000675 0.000000204 4 8 0.000000022 0.000000064 0.000000001 5 7 0.000000030 0.000000165 0.000000294 6 7 0.000000522 -0.000000504 0.000000677 7 7 -0.000000042 -0.000000237 0.000000800 8 7 0.000000016 -0.000000002 -0.000000268 9 7 -0.000000448 -0.000001314 -0.000000533 10 6 0.000000347 -0.000000060 0.000000358 11 6 0.000000672 0.000000445 0.000000349 12 6 -0.000000001 0.000000107 0.000000308 13 6 0.000000092 -0.000000018 0.000000199 14 6 -0.000000005 0.000000374 -0.000000087 15 6 -0.000000121 0.000000419 -0.000000272 16 6 -0.000000174 0.000000193 -0.000000212 17 6 -0.000000184 -0.000000185 -0.000000273 18 6 -0.000000315 -0.000000315 -0.000000091 19 6 -0.000000458 -0.000001084 -0.000000631 20 6 -0.000000251 -0.000000449 -0.000000310 21 6 -0.000000299 -0.000000755 -0.000000260 22 6 -0.000000431 -0.000000881 -0.000000381 23 6 -0.000000302 -0.000000933 -0.000000417 24 6 -0.000000257 -0.000000674 -0.000000481 25 6 -0.000000144 -0.000000461 -0.000000419 26 6 0.000000134 0.000000498 0.000000135 27 6 0.000000162 0.000000446 0.000000086 28 6 0.000000259 0.000000701 0.000000076 29 6 0.000000211 0.000000809 0.000000386 30 6 0.000000316 0.000000830 0.000000349 31 6 0.000000175 0.000000681 0.000000138 32 1 0.000000211 -0.000000462 0.000000581 33 1 0.000000401 0.000000213 0.000000776 34 1 -0.000000050 0.000000026 -0.000000102 35 1 0.000000101 0.000000396 0.000000047 36 1 -0.000000178 -0.000000306 -0.000000333 37 1 -0.000000229 -0.000000737 -0.000000312 38 1 -0.000000371 -0.000001080 -0.000000432 39 1 -0.000000318 -0.000000682 -0.000000500 40 1 -0.000000221 -0.000000334 -0.000000373 41 1 0.000000073 0.000000309 0.000000085 42 1 0.000000325 0.000000980 0.000000369 43 1 0.000000357 0.000000946 0.000000456 44 1 0.000000226 0.000000179 0.000000417 45 1 0.000000083 -0.000000084 0.000000293 46 1 -0.000000098 0.000000340 -0.000000329 47 1 -0.000000098 0.000000526 -0.000000363 48 1 -0.000000031 0.000000623 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000111 Search for a local minimum. Step number 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= 4.09D-11 DEPred=-8.55D-12 R=-4.79D+00 Trust test=-4.79D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.58054441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 0.00000 0.00000 3.27962 R2 3.24817 -0.00000 0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 0.00000 0.00000 2.56558 R4 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 -0.00000 -0.00000 1.84513 R7 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 R8 2.54042 0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 0.00000 0.00000 0.00000 0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 -0.00000 0.00000 -0.00000 -0.00000 2.49155 R13 2.45694 0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 0.00000 0.00000 0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 0.00000 0.00000 2.18675 R16 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R17 2.04167 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R18 2.93257 0.00000 0.00000 0.00000 0.00000 2.93258 R19 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 -0.00000 0.00000 -0.00000 -0.00000 2.95437 R22 2.88271 0.00000 0.00000 0.00000 0.00000 2.88271 R23 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 0.00000 0.00000 2.84748 R25 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06339 R26 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R27 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R28 2.06215 0.00000 0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 -0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 0.00000 -0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 0.00000 0.00000 2.78486 R32 2.71044 -0.00000 0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 0.00000 0.00000 2.64194 R35 2.61457 -0.00000 0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 0.00000 -0.00000 -0.00000 2.04841 R37 2.64190 0.00000 0.00000 0.00000 0.00000 2.64190 R38 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R39 2.64030 0.00000 0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 0.00000 0.00000 -0.00000 -0.00000 2.04624 R43 2.63136 0.00000 0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 0.00000 0.00000 0.00000 0.00000 2.61495 R46 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R47 2.61359 -0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 -0.00000 0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61175 -0.00000 0.00000 -0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 -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 0.000269 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.939308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976144 7.927246 6.670270 2 9 0 -1.999758 10.814016 2.821672 3 9 0 2.357960 9.390839 -0.063554 4 8 0 1.085915 8.421934 4.459191 5 7 0 1.126944 11.192010 5.092770 6 7 0 2.131467 10.913682 5.954273 7 7 0 2.718893 12.602338 4.576959 8 7 0 -0.490005 7.382042 6.489544 9 7 0 3.765228 4.253766 11.995124 10 6 0 3.058306 11.782574 5.605606 11 6 0 1.499038 12.197971 4.282328 12 6 0 -0.103060 10.428059 5.111506 13 6 0 -0.055671 9.191845 4.174611 14 6 0 -1.349051 8.335762 4.370755 15 6 0 -1.361830 7.112876 3.442865 16 6 0 -1.474880 7.878247 5.800917 17 6 0 -2.192356 7.232015 8.032914 18 6 0 -0.872897 7.015623 7.765429 19 6 0 2.983636 4.723234 11.282538 20 6 0 0.122253 6.433583 8.683389 21 6 0 -0.114014 6.374855 10.060929 22 6 0 0.817792 5.812980 10.915503 23 6 0 2.013625 5.304238 10.400076 24 6 0 2.264850 5.365402 9.027021 25 6 0 1.324016 5.926447 8.180259 26 6 0 0.064281 9.651571 2.725022 27 6 0 1.173746 9.302367 1.959463 28 6 0 1.274957 9.743773 0.651892 29 6 0 0.308084 10.531840 0.054443 30 6 0 -0.803970 10.887761 0.806888 31 6 0 -0.902294 10.445343 2.112546 32 1 0 4.010828 11.832251 6.114158 33 1 0 0.857081 12.599635 3.511724 34 1 0 0.928665 7.988703 5.319970 35 1 0 -2.207863 8.968127 4.136654 36 1 0 -2.742488 7.007087 8.933746 37 1 0 -1.027158 6.786502 10.475311 38 1 0 0.628375 5.773392 11.981764 39 1 0 3.192816 4.971552 8.629127 40 1 0 1.513738 5.969070 7.115037 41 1 0 1.952150 8.688705 2.391523 42 1 0 0.426733 10.856157 -0.972137 43 1 0 -1.595472 11.502536 0.395489 44 1 0 -0.928311 11.083126 4.832888 45 1 0 -0.246494 10.104520 6.141789 46 1 0 -0.475989 6.499783 3.616247 47 1 0 -2.249481 6.504266 3.627350 48 1 0 -1.371549 7.421356 2.396179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909020 0.000000 3 F 8.714308 5.416611 0.000000 4 O 4.651227 4.233782 4.797092 0.000000 5 N 5.475630 3.882916 5.598865 2.841905 0.000000 6 N 5.959794 5.185571 6.211649 3.088245 1.352301 7 N 7.659758 5.342734 5.654941 4.489573 2.188467 8 N 2.551626 5.245101 7.422214 2.772586 4.368221 9 N 9.343160 12.665867 13.182627 9.019015 10.136186 10 C 7.239589 5.854264 6.192758 4.061834 2.083728 11 C 6.630883 4.036140 5.244467 3.802684 1.344332 12 C 4.115631 2.998294 5.823546 2.421511 1.448062 13 C 4.044340 2.870777 4.881317 1.406047 2.498451 14 C 2.846417 2.994131 5.875220 2.438095 3.848377 15 C 3.699372 3.806741 5.596510 2.956012 5.055246 16 C 1.735502 4.215465 7.167330 2.941683 4.272234 17 C 1.718857 6.326522 9.535130 4.993443 5.945062 18 C 2.540488 6.335483 8.796196 4.092171 5.346464 19 C 8.188876 11.555004 12.284617 7.989981 9.143610 20 C 3.985442 7.619112 9.500146 4.767184 6.045211 21 C 4.700880 8.698795 10.849515 6.083571 7.030473 22 C 6.073391 9.922654 11.649587 6.968680 7.933080 23 C 6.759395 10.192993 11.238613 6.773093 7.976186 24 C 6.291688 9.294118 9.942402 5.621151 7.121974 25 C 4.977413 7.978112 9.001750 4.486702 6.107174 26 C 5.270908 2.370839 3.620097 2.358620 3.018019 27 C 6.426838 3.619339 2.345802 2.651700 3.659310 28 C 7.588973 4.071502 1.345110 4.034665 4.673403 29 C 7.831937 3.614321 2.348999 4.945557 5.146950 30 C 6.918254 2.344078 3.605030 4.794923 4.710603 31 C 5.604865 1.357648 4.059144 3.681563 3.681990 32 H 8.023473 6.928522 6.845187 4.787932 3.125689 33 H 6.819182 3.438915 5.033053 4.289900 2.133997 34 H 4.132145 4.774888 5.743797 0.976400 3.217470 35 H 2.844802 2.275916 6.218294 3.354301 4.120771 36 H 2.454509 7.238910 10.613588 6.056411 6.873076 37 H 4.424724 8.703162 11.371424 6.582813 7.281511 38 H 6.770791 10.780643 12.695159 7.988318 8.778851 39 H 7.115428 9.737749 9.787225 5.807971 7.447666 40 H 4.918467 7.365537 7.997085 3.640479 5.614113 41 H 6.570813 4.507722 2.585552 2.257605 3.774153 42 H 8.863661 4.503623 2.588884 5.988262 6.114425 43 H 7.352675 2.554187 4.505509 5.761391 5.438054 44 H 4.186785 2.294648 6.135027 3.358377 2.074480 45 H 3.531402 3.821060 6.767482 2.727187 2.041913 46 H 4.197081 4.643903 5.470869 2.616250 5.173636 47 H 3.436899 4.391518 6.571422 3.936278 5.960088 48 H 4.593311 3.476469 4.882457 3.360998 5.266109 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430701 6.419229 0.000000 9 N 9.138684 11.217070 7.629190 0.000000 10 C 1.317411 1.358428 5.721585 9.899931 0.000000 11 C 2.201083 1.318472 5.658733 11.301913 2.086848 12 C 2.437047 3.602312 3.365551 10.023460 3.474634 13 C 3.303861 4.414925 2.970344 10.007214 4.296101 14 C 4.611638 5.898675 2.477258 10.047366 5.729761 15 C 5.740768 6.933446 3.180374 10.373157 6.783888 16 C 4.716261 6.434504 1.300155 8.886158 5.985958 17 C 6.047386 8.056325 2.302716 7.749961 7.359951 18 C 5.244173 7.367407 1.381576 6.857870 6.545458 19 C 8.212080 10.349646 6.489087 1.157180 9.059108 20 C 5.617500 7.852315 2.467264 5.384279 6.834096 21 C 6.519797 8.768171 3.729690 4.825831 7.691355 22 C 7.235793 9.480860 4.874567 3.504870 8.297648 23 C 7.158555 9.363138 5.087012 2.591483 8.126939 24 C 6.343735 8.507787 4.253804 3.506638 7.315446 25 C 5.520824 7.713428 2.875404 4.828103 6.628033 26 C 4.036613 4.379916 4.430533 11.347604 4.669382 27 C 4.412716 4.486488 5.193972 11.529035 4.795555 28 C 5.497048 5.065817 6.539957 12.845643 5.645912 29 C 6.186964 5.527397 7.208932 13.926447 6.320085 30 C 5.925625 5.437258 6.684401 13.786373 6.224593 31 C 4.917511 4.882515 5.358349 12.561319 5.447569 32 H 2.097935 2.150607 6.340566 9.595808 1.080922 33 H 3.229945 2.145012 6.156730 12.250670 3.146001 34 H 3.225613 5.004260 1.936121 8.158035 4.360094 35 H 5.091042 6.137939 3.317046 10.938856 6.149103 36 H 6.920562 8.950705 3.344906 7.700856 8.217725 37 H 6.888419 9.091062 4.065654 5.629525 8.084911 38 H 8.063034 10.287658 5.831210 3.485583 9.092317 39 H 6.602288 8.652951 4.894022 3.488956 7.453174 40 H 5.116458 7.203782 2.530360 5.641519 6.201685 41 H 4.204267 4.547588 4.946237 10.732432 4.596296 42 H 7.133343 6.252649 8.281701 14.929400 7.144937 43 H 6.718400 6.108028 7.438954 14.691267 6.991523 44 H 3.263197 3.959243 4.078558 10.952949 4.120611 45 H 2.518850 4.181066 2.755379 9.197107 3.745005 46 H 5.634509 6.954957 3.005730 9.655988 6.660081 47 H 6.637035 7.922941 3.472521 10.548039 7.742522 48 H 6.093234 6.951986 4.187398 11.338424 6.996018 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386078 1.551852 0.000000 14 C 4.799592 2.545371 1.563387 0.000000 15 C 5.894698 3.919095 2.561955 1.535120 0.000000 16 C 5.459883 2.976360 2.526770 1.506824 2.481731 17 C 7.235607 4.807753 4.826268 3.916738 4.666104 18 C 6.679431 4.390977 4.277589 3.673323 4.351215 19 C 10.347883 8.952897 8.929082 8.921619 9.276526 20 C 7.381941 5.363298 5.288549 4.937797 5.488810 21 C 8.360792 6.397294 6.525916 6.143985 6.774990 22 C 9.232075 7.472169 7.590737 7.341210 7.891818 23 C 9.231207 7.661780 7.625738 7.539923 7.941514 24 C 8.353596 6.824130 6.600936 6.600313 6.883986 25 C 7.386238 5.631901 5.348979 5.240459 5.573534 26 C 3.311780 2.515203 1.525466 2.537183 2.999011 27 C 3.726398 3.582288 2.535855 3.621209 3.663809 28 C 4.387866 4.717556 3.805883 4.764226 4.654438 29 C 4.697806 5.074810 4.347838 5.118535 5.095030 30 C 4.370261 4.385469 3.844169 4.417121 4.637816 31 C 3.680497 3.103681 2.557370 3.122407 3.617494 32 H 3.130246 4.461070 5.222070 6.632737 7.633726 33 H 1.080404 2.863025 3.589648 4.877044 5.918854 34 H 4.372639 2.656760 1.930884 2.491876 3.088197 35 H 4.918763 2.740791 2.164121 1.091901 2.153851 36 H 8.159136 5.768808 5.885705 4.952569 5.662790 37 H 8.603412 6.548687 6.813831 6.306301 7.047966 38 H 10.065514 8.330748 8.550168 8.270636 8.869494 39 H 8.601435 7.280792 6.943072 7.076736 7.226851 40 H 6.842782 5.148860 4.636316 4.618211 4.802294 41 H 4.011908 3.827212 2.732014 3.865211 3.817201 42 H 5.528084 6.121655 5.430623 6.168654 6.058329 43 H 5.016686 5.061878 4.689568 5.088410 5.348851 44 H 2.727273 1.089852 2.184439 2.817551 4.228828 45 H 3.299548 1.089373 2.176966 2.735087 4.180682 46 H 6.067433 4.219743 2.781301 2.168488 1.091173 47 H 6.848261 4.712324 3.512175 2.172051 1.091955 48 H 5.883357 4.245272 2.833547 2.176143 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228410 1.363579 0.000000 19 C 7.738259 6.606432 5.700698 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718034 3.027718 2.501161 3.716936 1.398888 22 C 5.973329 4.402723 3.771968 2.452171 2.418936 23 C 6.320399 5.197120 4.266405 1.434304 2.792798 24 C 5.541454 4.933475 3.763017 2.452834 2.418638 25 C 4.159881 3.753811 2.486929 3.718360 1.398057 26 C 3.869732 6.254629 5.764740 10.297681 6.772072 27 C 4.878536 7.245951 6.567129 10.543429 7.385577 28 C 6.128153 8.532917 7.915711 11.880069 8.763049 29 C 6.575902 8.988718 8.556740 12.921634 9.554526 30 C 5.869210 8.216298 7.963636 12.731324 9.095981 31 C 4.530112 6.858607 6.612029 11.486154 7.766588 32 H 6.769436 7.957594 7.055308 8.849035 7.132152 33 H 5.741947 7.651900 7.229662 11.267009 8.081231 34 H 2.453679 4.203976 3.189479 7.102001 3.792267 35 H 2.120112 4.265580 4.331560 9.799717 5.703171 36 H 3.490038 1.079229 2.204633 6.597068 2.932290 37 H 4.821029 2.742530 2.723923 4.582048 2.157935 38 H 6.859808 5.067299 4.644829 2.671891 3.401659 39 H 6.183448 5.870710 4.631870 2.673202 3.401299 40 H 3.782024 4.021525 2.685947 4.591381 2.147495 41 H 4.901566 7.150117 6.297536 9.789743 6.929768 42 H 7.639264 10.054103 9.632435 13.940142 10.624550 43 H 6.509122 8.770626 8.658552 13.618187 9.865808 44 H 3.392207 5.164207 5.014723 9.866587 6.127666 45 H 2.565427 3.951458 3.545401 8.112909 4.480121 46 H 2.769609 4.794688 4.199921 8.596345 5.102765 47 H 2.685559 4.465633 4.390919 9.442431 5.585128 48 H 3.436812 5.699330 5.407598 10.257431 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783334 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406303 1.384538 0.000000 26 C 8.036429 9.076703 9.033588 7.932776 6.724812 27 C 8.709902 9.618377 9.377333 8.163367 7.079386 28 C 10.090036 11.000084 10.736954 9.502252 8.441012 29 C 10.843821 11.852851 11.716177 10.536991 9.395246 30 C 10.318897 11.426618 11.451804 10.367482 9.138356 31 C 8.964767 10.095025 10.179228 9.145849 7.886318 32 H 7.897753 8.335468 8.060575 7.304338 6.809277 33 H 9.087518 10.043713 10.099990 9.205131 8.157492 34 H 5.115503 6.004669 5.847304 4.733849 3.548303 35 H 6.797522 8.066123 8.394969 7.543240 6.170635 36 H 2.929016 4.246038 5.260268 5.270413 4.274574 37 H 1.083974 2.131983 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082824 41 H 8.273011 9.067237 8.694556 7.427782 6.444694 42 H 11.920697 12.919077 12.754186 11.554662 10.434247 43 H 11.041221 12.201048 12.310006 11.272526 10.010935 44 H 7.082606 8.235382 8.546585 7.776849 6.547458 45 H 5.411803 6.506794 6.803223 6.090209 4.906950 46 H 6.456048 7.444777 7.324468 6.170534 4.939528 47 H 6.779964 7.937457 8.092216 7.129701 5.816592 48 H 7.837408 8.941978 8.944493 7.836990 6.554114 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822464 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714063 2.389202 1.382080 32 H 5.640643 5.631237 6.456243 7.219524 7.227825 33 H 3.152541 3.658109 4.063152 4.065706 3.606347 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760877 4.035735 4.987507 5.043772 4.091852 36 H 7.308865 8.321407 9.603042 10.028555 9.212128 37 H 8.334678 9.148400 10.514026 11.153696 10.504692 38 H 10.052152 10.639436 12.022811 12.845482 12.372802 39 H 8.157743 8.204695 9.491499 10.619025 10.590715 40 H 5.910497 6.148691 7.488500 8.492612 8.328146 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400966 2.143444 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734536 3.980743 4.912126 4.966500 4.032655 45 H 3.460642 4.489140 5.708233 6.127475 5.420832 46 H 3.319630 3.649799 4.730400 5.436792 5.220576 47 H 4.009142 4.725431 5.636437 5.960550 5.409208 48 H 2.672753 3.194911 3.929396 4.240284 3.855380 31 32 33 34 35 31 C 0.000000 32 H 6.486538 0.000000 33 H 3.113530 4.160248 0.000000 34 H 4.435658 4.990324 4.953340 0.000000 35 H 2.825542 7.126419 4.792940 3.492465 0.000000 36 H 7.857270 8.765818 8.580898 5.244074 5.209952 37 H 9.128995 8.358263 9.264687 5.643410 6.806771 38 H 11.025948 9.087330 10.880784 7.026896 8.932879 39 H 9.444476 7.352782 9.477928 5.017977 8.082219 40 H 7.134363 6.450900 7.574922 2.764686 5.631645 41 H 3.363251 5.289428 4.213004 3.180146 4.519875 42 H 3.383837 8.000880 4.830106 6.932881 6.050248 43 H 2.132238 8.015141 4.114555 6.555059 4.560106 44 H 2.794226 5.157319 2.689405 3.641574 2.568115 45 H 4.096466 4.594629 3.789554 2.555987 3.026372 46 H 4.243854 7.403128 6.244693 2.663194 3.059891 47 H 4.431888 8.588546 6.842340 3.894756 2.516294 48 H 3.073296 7.889826 5.746809 3.763166 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316773 0.000000 38 H 4.709048 2.456945 0.000000 39 H 6.282040 4.950820 4.296449 0.000000 40 H 4.743484 4.291363 4.950474 2.471197 0.000000 41 H 8.226065 8.822828 10.110596 7.366422 5.468107 42 H 11.089897 12.236011 13.916850 11.595864 9.511445 43 H 9.717332 11.143015 13.115272 11.548777 9.243309 44 H 6.059898 7.092791 9.040076 8.291348 6.109449 45 H 4.859948 5.513447 7.323207 6.660560 4.598649 46 H 5.802601 6.887145 8.469306 6.397232 4.059828 47 H 5.352918 6.961919 8.866367 7.548880 5.158703 48 H 6.692599 8.111352 9.929699 8.104604 5.718535 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471081 5.965398 4.506830 0.000000 45 H 4.571987 7.185133 6.065819 1.770809 0.000000 46 H 3.491015 6.391101 6.054260 4.763595 4.407399 47 H 4.894155 6.874326 5.987934 4.915767 4.826613 48 H 3.557130 5.135877 4.550707 4.420698 4.742860 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303116 0.0724358 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4784531454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000033 -0.000019 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3507 3337. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3626 726. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000000100 -0.000000191 2 9 0.000000282 0.000000569 0.000000293 3 9 0.000000253 0.000000703 0.000000114 4 8 0.000000070 0.000000089 -0.000000061 5 7 0.000000279 -0.000000148 0.000000309 6 7 0.000000037 0.000000063 0.000000458 7 7 0.000000653 -0.000000132 0.000000503 8 7 -0.000000207 -0.000000096 -0.000000121 9 7 -0.000000605 -0.000001182 -0.000000775 10 6 0.000000129 -0.000000358 0.000000634 11 6 0.000000144 -0.000000004 0.000000983 12 6 0.000000174 -0.000000250 0.000000209 13 6 0.000000042 0.000000673 -0.000000036 14 6 0.000000094 0.000000192 0.000000064 15 6 -0.000000002 0.000000538 -0.000000179 16 6 0.000000023 -0.000000042 -0.000000032 17 6 -0.000000208 -0.000000267 -0.000000292 18 6 -0.000000026 -0.000000169 -0.000000408 19 6 -0.000000128 -0.000001319 -0.000000209 20 6 -0.000000174 -0.000000562 -0.000000272 21 6 -0.000000210 -0.000000580 -0.000000499 22 6 -0.000000213 -0.000000923 -0.000000498 23 6 -0.000000551 -0.000000787 -0.000000584 24 6 -0.000000402 -0.000000693 -0.000000470 25 6 -0.000000433 -0.000000568 -0.000000344 26 6 0.000000115 0.000000403 0.000000284 27 6 0.000000187 0.000000469 0.000000127 28 6 0.000000009 0.000000648 0.000000415 29 6 0.000000365 0.000000892 0.000000203 30 6 0.000000304 0.000000779 0.000000308 31 6 0.000000195 0.000000603 0.000000465 32 1 0.000000289 -0.000000344 0.000000582 33 1 0.000000311 0.000000281 0.000000489 34 1 -0.000000042 -0.000000105 0.000000037 35 1 -0.000000009 0.000000482 -0.000000034 36 1 -0.000000179 -0.000000292 -0.000000244 37 1 -0.000000273 -0.000000591 -0.000000281 38 1 -0.000000314 -0.000001003 -0.000000396 39 1 -0.000000357 -0.000000760 -0.000000487 40 1 -0.000000248 -0.000000345 -0.000000404 41 1 0.000000062 0.000000390 0.000000015 42 1 0.000000277 0.000001002 0.000000379 43 1 0.000000316 0.000000946 0.000000390 44 1 0.000000231 0.000000296 0.000000249 45 1 0.000000188 -0.000000014 0.000000208 46 1 -0.000000190 0.000000375 -0.000000343 47 1 -0.000000196 0.000000430 -0.000000358 48 1 -0.000000034 0.000000607 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001319 RMS 0.000000426 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 0.000000097 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.59D-11 DEPred=-7.94D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.85147365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49944 0.50056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 -0.00000 0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 -0.00000 0.00000 3.24817 R3 2.56558 -0.00000 -0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 -0.00000 0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 -0.00000 0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 -0.00000 0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 -0.00000 0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.49155 0.00000 0.00000 -0.00000 0.00000 2.49155 R13 2.45694 -0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 -0.00000 -0.00000 0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 -0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04167 R18 2.93258 -0.00000 -0.00000 -0.00000 -0.00000 2.93258 R19 2.05952 0.00000 0.00000 -0.00000 0.00000 2.05952 R20 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R21 2.95437 0.00000 0.00000 -0.00000 0.00000 2.95437 R22 2.88271 -0.00000 -0.00000 0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 -0.00000 0.00000 -0.00000 2.90096 R24 2.84748 -0.00000 -0.00000 0.00000 -0.00000 2.84748 R25 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 -0.00000 0.00000 -0.00000 2.06202 R27 2.06350 0.00000 0.00000 -0.00000 0.00000 2.06350 R28 2.06215 -0.00000 0.00000 -0.00000 0.00000 2.06215 R29 2.57679 0.00000 -0.00000 -0.00000 -0.00000 2.57679 R30 2.03945 0.00000 0.00000 -0.00000 0.00000 2.03945 R31 2.78486 -0.00000 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0.00000 3.12836 D78 -0.03135 -0.00000 -0.00000 -0.00000 -0.00000 -0.03136 D79 -0.01090 0.00000 -0.00000 0.00000 -0.00000 -0.01091 D80 3.11256 -0.00000 -0.00000 -0.00000 -0.00000 3.11256 D81 -3.13152 0.00000 0.00000 -0.00000 0.00000 -3.13152 D82 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D85 0.00654 -0.00000 0.00000 -0.00000 0.00000 0.00654 D86 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D87 -3.11714 0.00000 0.00000 0.00000 0.00000 -3.11713 D88 0.01536 0.00000 0.00000 0.00000 0.00000 0.01536 D89 3.13946 0.00000 -0.00000 0.00000 -0.00000 3.13946 D90 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13145 D93 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D94 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D95 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00416 D96 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D97 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D98 -3.13462 -0.00000 -0.00000 0.00000 -0.00000 -3.13462 D99 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D100 0.00395 -0.00000 -0.00000 0.00000 -0.00000 0.00395 D101 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D102 0.01406 0.00000 0.00000 -0.00000 0.00000 0.01406 D103 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D104 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D105 -0.01292 -0.00000 -0.00000 0.00000 -0.00000 -0.01292 D106 3.12552 -0.00000 -0.00000 0.00000 -0.00000 3.12551 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D109 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D110 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D111 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D112 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D113 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D114 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D117 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D120 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D121 3.13843 -0.00000 -0.00000 0.00000 -0.00000 3.13843 D122 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D123 -0.00377 -0.00000 -0.00000 0.00000 -0.00000 -0.00377 D124 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 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 0.000025 0.000004 NO Predicted change in Energy=-5.034640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976145 7.927245 6.670270 2 9 0 -1.999769 10.814005 2.821661 3 9 0 2.357971 9.390854 -0.063545 4 8 0 1.085912 8.421943 4.459194 5 7 0 1.126934 11.192008 5.092781 6 7 0 2.131434 10.913688 5.954312 7 7 0 2.718906 12.602314 4.576981 8 7 0 -0.490006 7.382040 6.489539 9 7 0 3.765240 4.253772 11.995112 10 6 0 3.058288 11.782566 5.605651 11 6 0 1.499053 12.197953 4.282331 12 6 0 -0.103075 10.428064 5.111501 13 6 0 -0.055678 9.191848 4.174609 14 6 0 -1.349054 8.335760 4.370751 15 6 0 -1.361828 7.112874 3.442862 16 6 0 -1.474882 7.878245 5.800914 17 6 0 -2.192354 7.232016 8.032913 18 6 0 -0.872895 7.015624 7.765425 19 6 0 2.983646 4.723238 11.282527 20 6 0 0.122256 6.433584 8.683384 21 6 0 -0.113991 6.374892 10.060928 22 6 0 0.817816 5.813017 10.915501 23 6 0 2.013632 5.304241 10.400067 24 6 0 2.264838 5.365371 9.027007 25 6 0 1.324003 5.926415 8.180246 26 6 0 0.064277 9.651573 2.725020 27 6 0 1.173748 9.302375 1.959467 28 6 0 1.274963 9.743781 0.651896 29 6 0 0.308088 10.531842 0.054442 30 6 0 -0.803972 10.887756 0.806882 31 6 0 -0.902300 10.445338 2.112540 32 1 0 4.010799 11.832245 6.114224 33 1 0 0.857118 12.599607 3.511704 34 1 0 0.928660 7.988709 5.319972 35 1 0 -2.207869 8.968122 4.136650 36 1 0 -2.742483 7.007088 8.933747 37 1 0 -1.027121 6.786567 10.475315 38 1 0 0.628415 5.773457 11.981765 39 1 0 3.192791 4.971494 8.629108 40 1 0 1.513710 5.969013 7.115021 41 1 0 1.952155 8.688718 2.391530 42 1 0 0.426739 10.856160 -0.972138 43 1 0 -1.595477 11.502527 0.395479 44 1 0 -0.928319 11.083133 4.832870 45 1 0 -0.246524 10.104529 6.141783 46 1 0 -0.475984 6.499784 3.616244 47 1 0 -2.249477 6.504260 3.627346 48 1 0 -1.371548 7.421353 2.396175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651224 4.233782 4.797092 0.000000 5 N 5.475618 3.882930 5.598867 2.841896 0.000000 6 N 5.959765 5.185584 6.211678 3.088249 1.352301 7 N 7.659747 5.342761 5.654930 4.489548 2.188467 8 N 2.551626 5.245102 7.422211 2.772583 4.368212 9 N 9.343159 12.665868 13.182611 9.019008 10.136170 10 C 7.239564 5.854285 6.192779 4.061824 2.083728 11 C 6.630881 4.036165 5.244443 3.802659 1.344332 12 C 4.115627 2.998294 5.823543 2.421511 1.448062 13 C 4.044338 2.870777 4.881317 1.406047 2.498450 14 C 2.846418 2.994130 5.875223 2.438096 3.848376 15 C 3.699376 3.806735 5.596516 2.956015 5.055245 16 C 1.735502 4.215465 7.167331 2.941681 4.272227 17 C 1.718857 6.326523 9.535129 4.993438 5.945047 18 C 2.540488 6.335484 8.796192 4.092166 5.346450 19 C 8.188876 11.555005 12.284603 7.989974 9.143595 20 C 3.985441 7.619113 9.500139 4.767177 6.045196 21 C 4.700882 8.698786 10.849497 6.083552 7.030433 22 C 6.073391 9.922647 11.649568 6.968663 7.933042 23 C 6.759394 10.192994 11.238601 6.773086 7.976171 24 C 6.291685 9.294128 9.942400 5.621157 7.121984 25 C 4.977411 7.978122 9.001751 4.486711 6.107188 26 C 5.270908 2.370839 3.620097 2.358620 3.018025 27 C 6.426839 3.619339 2.345802 2.651700 3.659312 28 C 7.588975 4.071502 1.345110 4.034665 4.673407 29 C 7.831940 3.614321 2.348999 4.945557 5.146960 30 C 6.918257 2.344078 3.605030 4.794922 4.710615 31 C 5.604866 1.357647 4.059144 3.681562 3.682002 32 H 8.023441 6.928544 6.845222 4.787927 3.125689 33 H 6.819194 3.438944 5.032997 4.289867 2.133997 34 H 4.132140 4.774888 5.743796 0.976401 3.217460 35 H 2.844803 2.275915 6.218298 3.354301 4.120772 36 H 2.454509 7.238912 10.613587 6.056405 6.873060 37 H 4.424727 8.703145 11.371400 6.582786 7.281451 38 H 6.770793 10.780631 12.695134 7.988295 8.778799 39 H 7.115425 9.737764 9.787230 5.807987 7.447695 40 H 4.918462 7.365556 7.997098 3.640507 5.614153 41 H 6.570813 4.507722 2.585552 2.257605 3.774150 42 H 8.863664 4.503623 2.588884 5.988263 6.114434 43 H 7.352678 2.554187 4.505509 5.761391 5.438068 44 H 4.186796 2.294646 6.135013 3.358377 2.074481 45 H 3.531386 3.821052 6.767483 2.727194 2.041912 46 H 4.197085 4.643897 5.470872 2.616253 5.173632 47 H 3.436905 4.391513 6.571429 3.936280 5.960086 48 H 4.593315 3.476462 4.882466 3.361003 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430683 6.419210 0.000000 9 N 9.138658 11.217024 7.629189 0.000000 10 C 1.317411 1.358428 5.721563 9.899886 0.000000 11 C 2.201082 1.318472 5.658722 11.301885 2.086848 12 C 2.437046 3.602312 3.365556 10.023465 3.474634 13 C 3.303867 4.414918 2.970344 10.007211 4.296101 14 C 4.611635 5.898671 2.477257 10.047363 5.729757 15 C 5.740771 6.933439 3.180372 10.373151 6.783886 16 C 4.716245 6.434494 1.300155 8.886156 5.985941 17 C 6.047350 8.056305 2.302716 7.749960 7.359916 18 C 5.244143 7.367382 1.381576 6.857869 6.545424 19 C 8.212053 10.349603 6.489085 1.157180 9.059063 20 C 5.617469 7.852284 2.467264 5.384278 6.834057 21 C 6.519732 8.768111 3.729686 4.825832 7.691281 22 C 7.235732 9.480798 4.874563 3.504870 8.297574 23 C 7.158526 9.363098 5.087011 2.591484 8.126895 24 C 6.343742 8.507776 4.253806 3.506638 7.315438 25 C 5.520835 7.713423 2.875407 4.828103 6.628031 26 C 4.036633 4.379919 4.430532 11.347598 4.669397 27 C 4.412741 4.486479 5.193970 11.529024 4.795571 28 C 5.497076 5.065815 6.539955 12.845631 5.645935 29 C 6.186992 5.527410 7.208931 13.926438 6.320114 30 C 5.925649 5.437281 6.684400 13.786368 6.224622 31 C 4.917530 4.882535 5.358349 12.561316 5.447592 32 H 2.097935 2.150607 6.340539 9.595749 1.080922 33 H 3.229944 2.145012 6.156724 12.250647 3.146001 34 H 3.225610 5.004235 1.936116 8.158029 4.360079 35 H 5.091038 6.137944 3.317046 10.938855 6.149103 36 H 6.920522 8.950683 3.344906 7.700855 8.217686 37 H 6.888328 9.090983 4.065647 5.629526 8.084813 38 H 8.062954 10.287578 5.831205 3.485584 9.092223 39 H 6.602323 8.652959 4.894025 3.488955 7.453193 40 H 5.116506 7.203806 2.530366 5.641519 6.201719 41 H 4.204289 4.547564 4.946234 10.732418 4.596303 42 H 7.133372 6.252664 8.281699 14.929390 7.144969 43 H 6.718424 6.108059 7.438954 14.691263 6.991555 44 H 3.263194 3.959247 4.078574 10.952963 4.120611 45 H 2.518843 4.181066 2.755388 9.197123 3.745001 46 H 5.634513 6.954942 3.005727 9.655982 6.660076 47 H 6.637033 7.922935 3.472518 10.548034 7.742517 48 H 6.093244 6.951984 4.187396 11.338419 6.996025 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386068 1.551852 0.000000 14 C 4.799590 2.545370 1.563387 0.000000 15 C 5.894690 3.919095 2.561955 1.535120 0.000000 16 C 5.459878 2.976361 2.526769 1.506824 2.481730 17 C 7.235599 4.807750 4.826266 3.916738 4.666106 18 C 6.679418 4.390978 4.277588 3.673322 4.351215 19 C 10.347856 8.952902 8.929079 8.921617 9.276522 20 C 7.381923 5.363300 5.288547 4.937796 5.488808 21 C 8.360750 6.397277 6.525902 6.143980 6.774992 22 C 9.232033 7.472156 7.590725 7.341206 7.891819 23 C 9.231183 7.661784 7.625736 7.539921 7.941510 24 C 8.353595 6.824152 6.600945 6.600313 6.883977 25 C 7.386242 5.631926 5.348990 5.240460 5.573525 26 C 3.311774 2.515201 1.525466 2.537183 2.999011 27 C 3.726378 3.582286 2.535855 3.621211 3.663813 28 C 4.387850 4.717553 3.805883 4.764229 4.654442 29 C 4.697805 5.074808 4.347838 5.118537 5.095032 30 C 4.370273 4.385467 3.844169 4.417122 4.637815 31 C 3.680508 3.103679 2.557369 3.122408 3.617491 32 H 3.130246 4.461070 5.222072 6.632732 7.633726 33 H 1.080404 2.863026 3.589632 4.877043 5.918843 34 H 4.372617 2.656763 1.930885 2.491875 3.088197 35 H 4.918770 2.740788 2.164121 1.091901 2.153851 36 H 8.159128 5.768805 5.885702 4.952569 5.662793 37 H 8.603354 6.548653 6.813807 6.306293 7.047971 38 H 10.065458 8.330725 8.550150 8.270630 8.869497 39 H 8.601448 7.280827 6.943089 7.076739 7.226839 40 H 6.842809 5.148905 4.636341 4.618216 4.802279 41 H 4.011877 3.827210 2.732014 3.865213 3.817206 42 H 5.528083 6.121652 5.430623 6.168656 6.058331 43 H 5.016707 5.061877 4.689567 5.088411 5.348849 44 H 2.727279 1.089852 2.184439 2.817558 4.228832 45 H 3.299550 1.089373 2.176967 2.735081 4.180679 46 H 6.067418 4.219744 2.781301 2.168488 1.091173 47 H 6.848256 4.712324 3.512176 2.172051 1.091955 48 H 5.883352 4.245271 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598129 2.533382 1.473684 4.227101 0.000000 21 C 4.718031 3.027722 2.501161 3.716937 1.398887 22 C 5.973326 4.402725 3.771968 2.452172 2.418936 23 C 6.320398 5.197119 4.266404 1.434304 2.792797 24 C 5.541454 4.933472 3.763016 2.452834 2.418638 25 C 4.159882 3.753807 2.486928 3.718360 1.398057 26 C 3.869732 6.254628 5.764738 10.297676 6.772069 27 C 4.878536 7.245950 6.567125 10.543419 7.385571 28 C 6.128153 8.532917 7.915708 11.880058 8.763044 29 C 6.575904 8.988719 8.556739 12.921626 9.554522 30 C 5.869211 8.216299 7.963635 12.731319 9.095979 31 C 4.530113 6.858608 6.612028 11.486151 7.766587 32 H 6.769416 7.957550 7.055266 8.848977 7.132103 33 H 5.741948 7.651905 7.229658 11.266988 8.081221 34 H 2.453675 4.203970 3.189473 7.101995 3.792261 35 H 2.120112 4.265580 4.331560 9.799716 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932289 37 H 4.821024 2.742538 2.723922 4.582049 2.157934 38 H 6.859804 5.067304 4.644829 2.671891 3.401659 39 H 6.183449 5.870706 4.631869 2.673202 3.401299 40 H 3.782026 4.021519 2.685945 4.591381 2.147494 41 H 4.901566 7.150115 6.297531 9.789731 6.929761 42 H 7.639265 10.054104 9.632433 13.940133 10.624546 43 H 6.509124 8.770629 8.658552 13.618184 9.865807 44 H 3.392220 5.164221 5.014737 9.866601 6.127681 45 H 2.565423 3.951450 3.545404 8.112924 4.480130 46 H 2.769609 4.794691 4.199921 8.596340 5.102762 47 H 2.685559 4.465637 4.390919 9.442426 5.585126 48 H 3.436812 5.699332 5.407598 10.257426 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398035 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036415 9.076690 9.033583 7.932782 6.724820 27 C 8.709886 9.618360 9.377324 8.163369 7.079391 28 C 10.090020 11.000067 10.736945 9.502253 8.441016 29 C 10.843807 11.852837 11.716170 10.536993 9.395251 30 C 10.318885 11.426607 11.451800 10.367487 9.138363 31 C 8.964755 10.095014 10.179226 9.145856 7.886327 32 H 7.897663 8.335377 8.060519 7.304324 6.809270 33 H 9.087490 10.043682 10.099971 9.205129 8.157497 34 H 5.115486 6.004653 5.847298 4.733855 3.548312 35 H 6.797517 8.066119 8.394967 7.543242 6.170637 36 H 2.929023 4.246043 5.260267 5.270407 4.274567 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.272993 9.067219 8.694545 7.427783 6.444698 42 H 11.920683 12.919062 12.754178 11.554664 10.434251 43 H 11.041211 12.201039 12.310003 11.272532 10.010943 44 H 7.082603 8.235382 8.546599 7.776879 6.547490 45 H 5.411788 6.506786 6.803237 6.090244 4.906987 46 H 6.456051 7.444778 7.324463 6.170523 4.939517 47 H 6.779972 7.937462 8.092212 7.129687 5.816577 48 H 7.837408 8.941978 8.944489 7.836982 6.554106 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640662 5.631262 6.456277 7.219562 7.227860 33 H 3.152519 3.658064 4.063107 4.065679 3.606343 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760879 4.035738 4.987512 5.043777 4.091855 36 H 7.308864 8.321406 9.603042 10.028556 9.212130 37 H 8.334655 9.148376 10.514003 11.153675 10.504672 38 H 10.052132 10.639414 12.022788 12.845462 12.372785 39 H 8.157756 8.204704 9.491506 10.619034 10.590726 40 H 5.910516 6.148708 7.488515 8.492627 8.328163 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734528 3.980732 4.912113 4.966487 4.032643 45 H 3.460641 4.489142 5.708233 6.127473 5.420827 46 H 3.319628 3.649800 4.730401 5.436791 5.220573 47 H 4.009143 4.725435 5.636441 5.960554 5.409209 48 H 2.672753 3.194916 3.929402 4.240287 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486565 0.000000 33 H 3.113532 4.160248 0.000000 34 H 4.435658 4.990310 4.953315 0.000000 35 H 2.825544 7.126418 4.792951 3.492465 0.000000 36 H 7.857271 8.765767 8.580906 5.244067 5.209953 37 H 9.128975 8.358148 9.264646 5.643384 6.806763 38 H 11.025932 9.087215 10.880743 7.026876 8.932873 39 H 9.444490 7.352801 9.477937 5.017993 8.082223 40 H 7.134382 6.450933 7.574944 2.764716 5.631651 41 H 3.363251 5.289445 4.212950 3.180146 4.519879 42 H 3.383837 8.000922 4.830079 6.932881 6.050252 43 H 2.132238 8.015178 4.114567 6.555060 4.560109 44 H 2.794218 5.157318 2.689415 3.641579 2.568121 45 H 4.096461 4.594624 3.789559 2.555998 3.026360 46 H 4.243850 7.403126 6.244672 2.663195 3.059891 47 H 4.431887 8.588541 6.842335 3.894756 2.516294 48 H 3.073293 7.889836 5.746796 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316792 0.000000 38 H 4.709057 2.456947 0.000000 39 H 6.282031 4.950820 4.296449 0.000000 40 H 4.743474 4.291362 4.950474 2.471197 0.000000 41 H 8.226063 8.822802 10.110571 7.366431 5.468125 42 H 11.089900 12.235990 13.916829 11.595872 9.511458 43 H 9.717335 11.142997 13.115257 11.548789 9.243324 44 H 6.059912 7.092773 9.040066 8.291387 6.109496 45 H 4.859939 5.513411 7.323189 6.660609 4.598706 46 H 5.802604 6.887151 8.469309 6.397217 4.059808 47 H 5.352923 6.961934 8.866378 7.548859 5.158676 48 H 6.692602 8.111355 9.929700 8.104594 5.718523 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471073 5.965384 4.506820 0.000000 45 H 4.571992 7.185131 6.065813 1.770810 0.000000 46 H 3.491019 6.391100 6.054256 4.763599 4.407401 47 H 4.894160 6.874330 5.987933 4.915773 4.826608 48 H 3.557139 5.135880 4.550704 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4791186840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000023 0.000006 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2853 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2599 450. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000077 0.000000080 -0.000000154 2 9 0.000000288 0.000000583 0.000000289 3 9 0.000000176 0.000000693 0.000000163 4 8 -0.000000006 0.000000101 -0.000000006 5 7 0.000000507 0.000000349 0.000000299 6 7 0.000000163 -0.000000363 0.000000228 7 7 0.000000087 0.000000208 0.000000448 8 7 -0.000000123 -0.000000062 -0.000000187 9 7 -0.000000436 -0.000001307 -0.000000568 10 6 0.000000248 -0.000000554 0.000000875 11 6 0.000000152 -0.000000109 0.000000679 12 6 0.000000173 0.000000060 0.000000309 13 6 0.000000099 0.000000256 0.000000058 14 6 0.000000013 0.000000280 -0.000000054 15 6 -0.000000045 0.000000491 -0.000000222 16 6 -0.000000004 0.000000051 -0.000000076 17 6 -0.000000253 -0.000000197 -0.000000237 18 6 -0.000000102 -0.000000237 -0.000000389 19 6 -0.000000639 -0.000000994 -0.000000729 20 6 -0.000000225 -0.000000511 -0.000000243 21 6 -0.000000277 -0.000000684 -0.000000329 22 6 -0.000000184 -0.000000999 -0.000000520 23 6 -0.000000256 -0.000000951 -0.000000423 24 6 -0.000000316 -0.000000686 -0.000000225 25 6 -0.000000246 -0.000000505 -0.000000407 26 6 0.000000104 0.000000477 0.000000175 27 6 0.000000146 0.000000454 0.000000153 28 6 0.000000214 0.000000630 0.000000246 29 6 0.000000247 0.000000878 0.000000277 30 6 0.000000268 0.000000804 0.000000398 31 6 0.000000183 0.000000647 0.000000302 32 1 0.000000361 -0.000000375 0.000000592 33 1 0.000000443 0.000000245 0.000000739 34 1 -0.000000031 -0.000000046 -0.000000058 35 1 0.000000040 0.000000428 0.000000002 36 1 -0.000000180 -0.000000299 -0.000000279 37 1 -0.000000267 -0.000000707 -0.000000316 38 1 -0.000000381 -0.000001082 -0.000000435 39 1 -0.000000357 -0.000000656 -0.000000497 40 1 -0.000000226 -0.000000285 -0.000000394 41 1 0.000000061 0.000000347 0.000000041 42 1 0.000000308 0.000000991 0.000000356 43 1 0.000000352 0.000000944 0.000000422 44 1 0.000000201 0.000000217 0.000000335 45 1 0.000000119 -0.000000055 0.000000257 46 1 -0.000000144 0.000000356 -0.000000332 47 1 -0.000000148 0.000000479 -0.000000362 48 1 -0.000000031 0.000000614 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001307 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000083 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= -4.00D-11 DEPred=-5.03D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.52514302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53044 0.46956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 -0.00000 -0.00000 3.24817 R3 2.56558 -0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R5 2.65704 0.00000 -0.00000 0.00000 0.00000 2.65704 R6 1.84513 0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 -0.00000 0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 0.00000 2.18675 R16 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 -0.00000 2.04167 R18 2.93258 -0.00000 0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R21 2.95437 -0.00000 -0.00000 0.00000 -0.00000 2.95437 R22 2.88271 -0.00000 0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 -0.00000 0.00000 -0.00000 0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 0.00000 2.84748 R25 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R26 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 -0.00000 -0.00000 2.71044 R33 2.64351 -0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 -0.00000 -0.00000 2.61457 R36 2.04841 0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 -0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 -0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 0.00000 -0.00000 0.00000 -0.00000 2.63136 R44 2.63172 -0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 0.00000 0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 -0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 -0.00000 -0.00000 1.86568 A3 1.90972 0.00000 -0.00000 0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 -0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 -0.00000 -0.00000 1.79081 A7 1.78780 -0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 0.00000 -0.00000 -0.00000 1.96104 A9 2.00715 -0.00000 0.00000 -0.00000 -0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 0.00000 -0.00000 0.00000 -0.00000 1.92929 A13 2.14567 0.00000 -0.00000 0.00000 0.00000 2.14567 A14 2.20819 -0.00000 0.00000 -0.00000 -0.00000 2.20819 A15 1.96764 -0.00000 0.00000 -0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 -0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 0.00000 0.00000 0.00000 1.91644 A22 1.92459 -0.00000 -0.00000 0.00000 -0.00000 1.92459 A23 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 -0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 0.00000 0.00000 1.94686 A28 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A29 1.88248 0.00000 0.00000 -0.00000 0.00000 1.88248 A30 1.90829 -0.00000 -0.00000 -0.00000 -0.00000 1.90829 A31 1.90203 0.00000 0.00000 -0.00000 -0.00000 1.90203 A32 1.88983 -0.00000 -0.00000 0.00000 -0.00000 1.88983 A33 1.92281 0.00000 -0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 0.00000 -0.00000 0.00000 -0.00000 1.93333 A36 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A37 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A38 1.88848 -0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 0.00000 -0.00000 0.00000 0.00000 1.98311 A40 2.14017 -0.00000 -0.00000 -0.00000 -0.00000 2.14017 A41 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 A42 1.92828 -0.00000 0.00000 -0.00000 0.00000 1.92828 A43 2.11014 0.00000 -0.00000 0.00000 -0.00000 2.11014 A44 2.24454 -0.00000 0.00000 0.00000 0.00000 2.24454 A45 1.99023 0.00000 -0.00000 0.00000 -0.00000 1.99023 A46 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A47 2.20672 -0.00000 0.00000 0.00000 0.00000 2.20672 A48 2.11288 -0.00000 -0.00000 -0.00000 -0.00000 2.11288 A49 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A50 2.07641 -0.00000 -0.00000 0.00000 -0.00000 2.07641 A51 2.10777 -0.00000 0.00000 -0.00000 0.00000 2.10777 A52 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A53 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A54 2.08994 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0.00000 2.06893 A73 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A74 2.13983 -0.00000 -0.00000 0.00000 0.00000 2.13983 A75 2.06198 -0.00000 0.00000 -0.00000 -0.00000 2.06198 A76 2.09840 0.00000 -0.00000 0.00000 0.00000 2.09841 A77 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A78 2.07907 0.00000 -0.00000 0.00000 0.00000 2.07907 A79 2.12304 -0.00000 0.00000 -0.00000 -0.00000 2.12304 A80 2.08108 0.00000 -0.00000 0.00000 0.00000 2.08108 A81 2.07843 -0.00000 -0.00000 0.00000 -0.00000 2.07843 A82 2.05332 0.00000 -0.00000 0.00000 0.00000 2.05332 A83 2.15143 -0.00000 0.00000 -0.00000 -0.00000 2.15143 A84 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14267 -0.00000 0.00000 -0.00000 -0.00000 3.14267 D1 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D2 3.11369 -0.00000 -0.00000 0.00000 -0.00000 3.11368 D3 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D4 -3.11371 0.00000 -0.00000 -0.00000 -0.00000 -3.11371 D5 1.25200 0.00000 -0.00000 -0.00000 -0.00000 1.25200 D6 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0.00000 -0.00000 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.629972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927243 6.670269 2 9 0 -1.999765 10.814010 2.821666 3 9 0 2.357966 9.390849 -0.063549 4 8 0 1.085912 8.421937 4.459192 5 7 0 1.126940 11.192005 5.092777 6 7 0 2.131449 10.913679 5.954296 7 7 0 2.718904 12.602319 4.576975 8 7 0 -0.490007 7.382041 6.489540 9 7 0 3.765239 4.253778 11.995117 10 6 0 3.058298 11.782562 5.605634 11 6 0 1.499050 12.197958 4.282333 12 6 0 -0.103069 10.428061 5.111503 13 6 0 -0.055676 9.191845 4.174609 14 6 0 -1.349054 8.335761 4.370753 15 6 0 -1.361832 7.112875 3.442862 16 6 0 -1.474883 7.878245 5.800915 17 6 0 -2.192356 7.232013 8.032913 18 6 0 -0.872897 7.015623 7.765426 19 6 0 2.983644 4.723243 11.282532 20 6 0 0.122255 6.433584 8.683385 21 6 0 -0.114002 6.374874 10.060927 22 6 0 0.817805 5.813001 10.915501 23 6 0 2.013630 5.304244 10.400070 24 6 0 2.264846 5.365392 9.027013 25 6 0 1.324011 5.926434 8.180251 26 6 0 0.064278 9.651572 2.725020 27 6 0 1.173747 9.302372 1.959465 28 6 0 1.274960 9.743779 0.651895 29 6 0 0.308086 10.531843 0.054442 30 6 0 -0.803971 10.887759 0.806885 31 6 0 -0.902298 10.445341 2.112543 32 1 0 4.010814 11.832238 6.114198 33 1 0 0.857106 12.599618 3.511715 34 1 0 0.928660 7.988704 5.319970 35 1 0 -2.207867 8.968125 4.136652 36 1 0 -2.742486 7.007085 8.933746 37 1 0 -1.027140 6.786533 10.475312 38 1 0 0.628396 5.773426 11.981763 39 1 0 3.192806 4.971531 8.629117 40 1 0 1.513725 5.969046 7.115028 41 1 0 1.952152 8.688712 2.391527 42 1 0 0.426736 10.856161 -0.972137 43 1 0 -1.595475 11.502532 0.395484 44 1 0 -0.928313 11.083131 4.832876 45 1 0 -0.246513 10.104524 6.141785 46 1 0 -0.475991 6.499783 3.616243 47 1 0 -2.249483 6.504264 3.627347 48 1 0 -1.371553 7.421355 2.396176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909021 0.000000 3 F 8.714310 5.416611 0.000000 4 O 4.651226 4.233782 4.797092 0.000000 5 N 5.475624 3.882926 5.598865 2.841899 0.000000 6 N 5.959777 5.185580 6.211665 3.088246 1.352301 7 N 7.659753 5.342752 5.654934 4.489558 2.188467 8 N 2.551626 5.245101 7.422212 2.772584 4.368213 9 N 9.343159 12.665865 13.182615 9.019008 10.136168 10 C 7.239575 5.854278 6.192769 4.061827 2.083728 11 C 6.630884 4.036157 5.244452 3.802669 1.344332 12 C 4.115630 2.998294 5.823543 2.421511 1.448062 13 C 4.044340 2.870776 4.881317 1.406047 2.498450 14 C 2.846417 2.994130 5.875223 2.438095 3.848376 15 C 3.699373 3.806736 5.596515 2.956015 5.055246 16 C 1.735502 4.215465 7.167331 2.941682 4.272230 17 C 1.718857 6.326523 9.535130 4.993440 5.945053 18 C 2.540488 6.335483 8.796194 4.092168 5.346454 19 C 8.188876 11.555002 12.284607 7.989975 9.143593 20 C 3.985441 7.619111 9.500141 4.767179 6.045199 21 C 4.700881 8.698790 10.849505 6.083560 7.030448 22 C 6.073391 9.922649 11.649576 6.968670 7.933055 23 C 6.759394 10.192992 11.238604 6.773087 7.976171 24 C 6.291686 9.294121 9.942399 5.621152 7.121970 25 C 4.977412 7.978115 9.001749 4.486704 6.107174 26 C 5.270908 2.370839 3.620097 2.358620 3.018022 27 C 6.426839 3.619339 2.345802 2.651700 3.659310 28 C 7.588975 4.071502 1.345110 4.034664 4.673405 29 C 7.831940 3.614321 2.348999 4.945557 5.146956 30 C 6.918256 2.344078 3.605030 4.794922 4.710611 31 C 5.604867 1.357647 4.059144 3.681562 3.681998 32 H 8.023454 6.928537 6.845206 4.787927 3.125689 33 H 6.819191 3.438935 5.033020 4.289881 2.133996 34 H 4.132142 4.774888 5.743797 0.976401 3.217463 35 H 2.844802 2.275915 6.218297 3.354301 4.120771 36 H 2.454509 7.238911 10.613588 6.056408 6.873067 37 H 4.424725 8.703153 11.371411 6.582799 7.281478 38 H 6.770792 10.780636 12.695145 7.988305 8.778819 39 H 7.115426 9.737754 9.787225 5.807976 7.447671 40 H 4.918464 7.365545 7.997090 3.640490 5.614125 41 H 6.570814 4.507722 2.585551 2.257605 3.774150 42 H 8.863664 4.503623 2.588884 5.988262 6.114431 43 H 7.352678 2.554187 4.505509 5.761391 5.438064 44 H 4.186796 2.294646 6.135016 3.358377 2.074480 45 H 3.531394 3.821055 6.767482 2.727192 2.041912 46 H 4.197081 4.643899 5.470873 2.616253 5.173634 47 H 3.436900 4.391513 6.571429 3.936280 5.960087 48 H 4.593312 3.476463 4.882465 3.361002 5.266111 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430686 6.419215 0.000000 9 N 9.138658 11.217031 7.629189 0.000000 10 C 1.317411 1.358429 5.721568 9.899891 0.000000 11 C 2.201082 1.318472 5.658725 11.301887 2.086848 12 C 2.437046 3.602312 3.365553 10.023458 3.474634 13 C 3.303863 4.414921 2.970344 10.007209 4.296100 14 C 4.611635 5.898672 2.477258 10.047363 5.729758 15 C 5.740769 6.933442 3.180374 10.373156 6.783886 16 C 4.716250 6.434497 1.300155 8.886156 5.985946 17 C 6.047363 8.056313 2.302716 7.749960 7.359929 18 C 5.244152 7.367390 1.381576 6.857869 6.545434 19 C 8.212054 10.349610 6.489085 1.157180 9.059069 20 C 5.617476 7.852292 2.467264 5.384278 6.834067 21 C 6.519756 8.768133 3.729688 4.825832 7.691308 22 C 7.235753 9.480819 4.874565 3.504870 8.297599 23 C 7.158529 9.363105 5.087011 2.591483 8.126903 24 C 6.343727 8.507768 4.253804 3.506638 7.315427 25 C 5.520819 7.713415 2.875405 4.828102 6.628020 26 C 4.036624 4.379919 4.430532 11.347598 4.669391 27 C 4.412729 4.486482 5.193970 11.529026 4.795563 28 C 5.497063 5.065815 6.539956 12.845633 5.645925 29 C 6.186981 5.527406 7.208931 13.926439 6.320102 30 C 5.925640 5.437274 6.684400 13.786367 6.224612 31 C 4.917523 4.882529 5.358348 12.561314 5.447584 32 H 2.097935 2.150607 6.340546 9.595758 1.080922 33 H 3.229944 2.145012 6.156725 12.250648 3.146001 34 H 3.225608 5.004244 1.936118 8.158029 4.360082 35 H 5.091039 6.137942 3.317046 10.938854 6.149103 36 H 6.920537 8.950691 3.344906 7.700856 8.217701 37 H 6.888367 9.091017 4.065651 5.629525 8.084854 38 H 8.062985 10.287608 5.831207 3.485583 9.092258 39 H 6.602293 8.652940 4.894023 3.488955 7.453166 40 H 5.116471 7.203782 2.530362 5.641518 6.201689 41 H 4.204278 4.547572 4.946236 10.732422 4.596298 42 H 7.133360 6.252659 8.281700 14.929391 7.144957 43 H 6.718416 6.108050 7.438953 14.691262 6.991544 44 H 3.263195 3.959244 4.078568 10.952954 4.120610 45 H 2.518846 4.181066 2.755383 9.197112 3.745002 46 H 5.634511 6.954948 3.005730 9.655987 6.660077 47 H 6.637032 7.922938 3.472521 10.548040 7.742518 48 H 6.093239 6.951986 4.187398 11.338423 6.996022 11 12 13 14 15 11 C 0.000000 12 C 2.527220 0.000000 13 C 3.386073 1.551852 0.000000 14 C 4.799591 2.545370 1.563387 0.000000 15 C 5.894694 3.919095 2.561955 1.535120 0.000000 16 C 5.459880 2.976361 2.526770 1.506824 2.481730 17 C 7.235602 4.807752 4.826267 3.916738 4.666104 18 C 6.679421 4.390977 4.277588 3.673323 4.351215 19 C 10.347859 8.952896 8.929078 8.921617 9.276526 20 C 7.381926 5.363298 5.288547 4.937796 5.488810 21 C 8.360765 6.397284 6.525908 6.143982 6.774992 22 C 9.232047 7.472160 7.590730 7.341207 7.891820 23 C 9.231186 7.661779 7.625735 7.539921 7.941514 24 C 8.353586 6.824138 6.600938 6.600313 6.883984 25 C 7.386232 5.631911 5.348983 5.240459 5.573531 26 C 3.311778 2.515201 1.525465 2.537183 2.999011 27 C 3.726386 3.582286 2.535855 3.621211 3.663813 28 C 4.387857 4.717554 3.805882 4.764228 4.654442 29 C 4.697807 5.074808 4.347837 5.118537 5.095032 30 C 4.370270 4.385467 3.844169 4.417121 4.637815 31 C 3.680506 3.103679 2.557369 3.122408 3.617492 32 H 3.130247 4.461070 5.222070 6.632733 7.633725 33 H 1.080404 2.863026 3.589640 4.877045 5.918849 34 H 4.372625 2.656762 1.930885 2.491876 3.088198 35 H 4.918768 2.740789 2.164121 1.091901 2.153851 36 H 8.159132 5.768807 5.885704 4.952569 5.662791 37 H 8.603380 6.548670 6.813818 6.306297 7.047969 38 H 10.065479 8.330735 8.550158 8.270632 8.869496 39 H 8.601429 7.280805 6.943078 7.076737 7.226847 40 H 6.842786 5.148878 4.636326 4.618213 4.802289 41 H 4.011889 3.827210 2.732014 3.865213 3.817206 42 H 5.528085 6.121653 5.430623 6.168656 6.058331 43 H 5.016702 5.061877 4.689567 5.088411 5.348849 44 H 2.727275 1.089852 2.184438 2.817556 4.228830 45 H 3.299548 1.089373 2.176966 2.735083 4.180680 46 H 6.067426 4.219744 2.781301 2.168488 1.091173 47 H 6.848259 4.712323 3.512176 2.172051 1.091955 48 H 5.883356 4.245271 2.833547 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738257 6.606431 5.700697 0.000000 20 C 3.598129 2.533383 1.473684 4.227101 0.000000 21 C 4.718032 3.027720 2.501161 3.716937 1.398887 22 C 5.973327 4.402724 3.771968 2.452171 2.418936 23 C 6.320398 5.197120 4.266404 1.434304 2.792797 24 C 5.541454 4.933473 3.763016 2.452834 2.418638 25 C 4.159881 3.753809 2.486928 3.718360 1.398057 26 C 3.869733 6.254629 5.764739 10.297676 6.772069 27 C 4.878536 7.245951 6.567127 10.543421 7.385573 28 C 6.128153 8.532917 7.915709 11.880060 8.763045 29 C 6.575903 8.988719 8.556739 12.921627 9.554523 30 C 5.869211 8.216299 7.963635 12.731319 9.095979 31 C 4.530113 6.858608 6.612028 11.486150 7.766587 32 H 6.769422 7.957566 7.055280 8.848987 7.132116 33 H 5.741948 7.651904 7.229659 11.266989 8.081222 34 H 2.453676 4.203972 3.189475 7.101996 3.792262 35 H 2.120112 4.265580 4.331560 9.799715 5.703170 36 H 3.490038 1.079229 2.204633 6.597067 2.932290 37 H 4.821026 2.742534 2.723923 4.582048 2.157935 38 H 6.859805 5.067301 4.644829 2.671891 3.401659 39 H 6.183448 5.870708 4.631869 2.673202 3.401299 40 H 3.782025 4.021522 2.685946 4.591381 2.147494 41 H 4.901567 7.150116 6.297533 9.789734 6.929763 42 H 7.639265 10.054104 9.632434 13.940135 10.624547 43 H 6.509123 8.770628 8.658552 13.618183 9.865807 44 H 3.392216 5.164218 5.014733 9.866593 6.127675 45 H 2.565425 3.951454 3.545402 8.112914 4.480125 46 H 2.769609 4.794688 4.199921 8.596345 5.102765 47 H 2.685559 4.465634 4.390920 9.442432 5.585129 48 H 3.436811 5.699330 5.407598 10.257430 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383568 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420881 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384538 0.000000 26 C 8.036421 9.076695 9.033583 7.932777 6.724814 27 C 8.709893 9.618367 9.377326 8.163366 7.079387 28 C 10.090026 11.000073 10.736947 9.502250 8.441012 29 C 10.843813 11.852842 11.716172 10.536989 9.395247 30 C 10.318890 11.426611 11.451800 10.367482 9.138358 31 C 8.964760 10.095018 10.179225 9.145850 7.886321 32 H 7.897696 8.335408 8.060530 7.304314 6.809259 33 H 9.087500 10.043692 10.099973 9.205121 8.157488 34 H 5.115493 6.004660 5.847299 4.733849 3.548305 35 H 6.797518 8.066120 8.394967 7.543241 6.170635 36 H 2.929019 4.246041 5.260268 5.270410 4.274571 37 H 1.083974 2.131984 3.383656 3.867090 3.396319 38 H 2.145345 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388712 2.141090 1.082825 41 H 8.273001 9.067226 8.694548 7.427780 6.444694 42 H 11.920689 12.919068 12.754180 11.554661 10.434247 43 H 11.041215 12.201042 12.310002 11.272527 10.010937 44 H 7.082606 8.235382 8.546591 7.776862 6.547473 45 H 5.411795 6.506789 6.803229 6.090224 4.906967 46 H 6.456050 7.444779 7.324468 6.170531 4.939525 47 H 6.779969 7.937461 8.092217 7.129698 5.816587 48 H 7.837408 8.941979 8.944492 7.836988 6.554112 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377955 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640654 5.631250 6.456262 7.219547 7.227847 33 H 3.152529 3.658083 4.063126 4.065692 3.606348 34 H 3.200945 3.616460 4.999114 5.880344 5.636884 35 H 2.760878 4.035738 4.987511 5.043776 4.091854 36 H 7.308865 8.321407 9.603042 10.028556 9.212130 37 H 8.334666 9.148387 10.514014 11.153685 10.504682 38 H 10.052141 10.639423 12.022798 12.845470 12.372792 39 H 8.157746 8.204696 9.491499 10.619026 10.590717 40 H 5.910504 6.148697 7.488505 8.492617 8.328152 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734530 3.980735 4.912116 4.966490 4.032646 45 H 3.460641 4.489141 5.708232 6.127473 5.420828 46 H 3.319629 3.649802 4.730402 5.436792 5.220575 47 H 4.009143 4.725435 5.636441 5.960553 5.409208 48 H 2.672754 3.194916 3.929402 4.240287 3.855379 31 32 33 34 35 31 C 0.000000 32 H 6.486555 0.000000 33 H 3.113534 4.160248 0.000000 34 H 4.435657 4.990313 4.953325 0.000000 35 H 2.825544 7.126418 4.792948 3.492465 0.000000 36 H 7.857271 8.765786 8.580903 5.244070 5.209952 37 H 9.128985 8.358196 9.264665 5.643396 6.806766 38 H 11.025939 9.087259 10.880759 7.026885 8.932875 39 H 9.444480 7.352772 9.477922 5.017982 8.082220 40 H 7.134370 6.450902 7.574925 2.764698 5.631647 41 H 3.363251 5.289436 4.212972 3.180146 4.519878 42 H 3.383837 8.000905 4.830092 6.932881 6.050251 43 H 2.132238 8.015166 4.114566 6.555059 4.560108 44 H 2.794220 5.157318 2.689409 3.641577 2.568119 45 H 4.096462 4.594626 3.789556 2.555994 3.026363 46 H 4.243852 7.403126 6.244682 2.663196 3.059891 47 H 4.431887 8.588542 6.842339 3.894757 2.516294 48 H 3.073294 7.889832 5.746803 3.763168 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316782 0.000000 38 H 4.709052 2.456946 0.000000 39 H 6.282036 4.950820 4.296449 0.000000 40 H 4.743479 4.291363 4.950474 2.471197 0.000000 41 H 8.226064 8.822814 10.110582 7.366423 5.468114 42 H 11.089899 12.236000 13.916838 11.595865 9.511449 43 H 9.717335 11.143006 13.115263 11.548780 9.243314 44 H 6.059910 7.092785 9.040072 8.291364 6.109471 45 H 4.859944 5.513429 7.323197 6.660582 4.598676 46 H 5.802602 6.887148 8.469309 6.397228 4.059821 47 H 5.352920 6.961927 8.866374 7.548873 5.158693 48 H 6.692600 8.111353 9.929700 8.104601 5.718531 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471075 5.965387 4.506823 0.000000 45 H 4.571990 7.185131 6.065814 1.770810 0.000000 46 H 3.491020 6.391101 6.054257 4.763598 4.407400 47 H 4.894160 6.874329 5.987933 4.915771 4.826610 48 H 3.557138 5.135880 4.550704 4.420697 4.742857 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303114 0.0724359 0.0654471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4790829982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= -0.000007 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3513 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1364 254. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000057 0.000000076 -0.000000194 2 9 0.000000211 0.000000592 0.000000310 3 9 0.000000192 0.000000699 0.000000160 4 8 -0.000000041 0.000000062 0.000000016 5 7 0.000000137 -0.000000140 0.000000553 6 7 0.000000100 -0.000000092 0.000000348 7 7 0.000000525 -0.000000039 0.000000726 8 7 -0.000000156 -0.000000070 -0.000000146 9 7 -0.000000476 -0.000001282 -0.000000615 10 6 0.000000216 -0.000000225 0.000000546 11 6 0.000000377 -0.000000027 0.000000596 12 6 0.000000220 0.000000087 0.000000327 13 6 0.000000076 0.000000310 0.000000068 14 6 0.000000025 0.000000284 -0.000000041 15 6 -0.000000068 0.000000476 -0.000000246 16 6 -0.000000054 0.000000105 -0.000000162 17 6 -0.000000148 -0.000000207 -0.000000218 18 6 -0.000000132 -0.000000270 -0.000000287 19 6 -0.000000349 -0.000001168 -0.000000470 20 6 -0.000000227 -0.000000489 -0.000000332 21 6 -0.000000261 -0.000000637 -0.000000372 22 6 -0.000000299 -0.000000860 -0.000000382 23 6 -0.000000398 -0.000000881 -0.000000464 24 6 -0.000000351 -0.000000726 -0.000000522 25 6 -0.000000296 -0.000000538 -0.000000395 26 6 0.000000153 0.000000424 0.000000170 27 6 0.000000111 0.000000488 0.000000123 28 6 0.000000162 0.000000674 0.000000258 29 6 0.000000294 0.000000843 0.000000282 30 6 0.000000276 0.000000821 0.000000329 31 6 0.000000258 0.000000584 0.000000321 32 1 0.000000223 -0.000000379 0.000000575 33 1 0.000000335 0.000000278 0.000000552 34 1 -0.000000025 -0.000000023 -0.000000081 35 1 0.000000061 0.000000415 0.000000013 36 1 -0.000000175 -0.000000304 -0.000000281 37 1 -0.000000231 -0.000000633 -0.000000296 38 1 -0.000000326 -0.000001013 -0.000000416 39 1 -0.000000352 -0.000000759 -0.000000495 40 1 -0.000000261 -0.000000377 -0.000000369 41 1 0.000000068 0.000000355 0.000000048 42 1 0.000000307 0.000000994 0.000000368 43 1 0.000000323 0.000000947 0.000000421 44 1 0.000000222 0.000000203 0.000000359 45 1 0.000000099 -0.000000032 0.000000221 46 1 -0.000000129 0.000000349 -0.000000335 47 1 -0.000000130 0.000000490 -0.000000364 48 1 -0.000000028 0.000000611 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000413 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 0.000000061 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= -5.78D-11 DEPred=-2.63D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.14799456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 -0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 0.00000 0.00000 0.00000 0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 -0.00000 2.56558 R4 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 0.00000 0.00000 0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 0.00000 0.00000 -0.00000 -0.00000 2.54042 R9 2.73644 -0.00000 0.00000 -0.00000 -0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.49155 0.00000 0.00000 0.00000 0.00000 2.49155 R13 2.45694 -0.00000 0.00000 0.00000 0.00000 2.45694 R14 2.61080 -0.00000 0.00000 -0.00000 -0.00000 2.61080 R15 2.18675 -0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 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R35 2.61457 0.00000 0.00000 0.00000 0.00000 2.61457 R36 2.04841 0.00000 0.00000 0.00000 0.00000 2.04841 R37 2.64190 0.00000 0.00000 -0.00000 -0.00000 2.64190 R38 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R39 2.64030 0.00000 0.00000 0.00000 0.00000 2.64030 R40 2.61640 -0.00000 0.00000 -0.00000 -0.00000 2.61640 R41 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R42 2.04624 -0.00000 0.00000 0.00000 0.00000 2.04624 R43 2.63136 -0.00000 0.00000 0.00000 0.00000 2.63136 R44 2.63172 -0.00000 0.00000 0.00000 0.00000 2.63172 R45 2.61495 -0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 -0.00000 0.00000 -0.00000 -0.00000 2.04333 R47 2.61359 0.00000 0.00000 -0.00000 -0.00000 2.61359 R48 2.62496 0.00000 0.00000 0.00000 0.00000 2.62496 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61175 0.00000 0.00000 0.00000 0.00000 2.61175 R51 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.86568 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 0.000194 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.795427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927241 6.670269 2 9 0 -1.999781 10.813994 2.821648 3 9 0 2.357981 9.390868 -0.063537 4 8 0 1.085908 8.421953 4.459198 5 7 0 1.126924 11.192005 5.092794 6 7 0 2.131399 10.913692 5.954357 7 7 0 2.718923 12.602287 4.577009 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765255 4.253780 11.995098 10 6 0 3.058270 11.782556 5.605704 11 6 0 1.499074 12.197930 4.282334 12 6 0 -0.103091 10.428070 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335759 4.370748 15 6 0 -1.361827 7.112873 3.442858 16 6 0 -1.474885 7.878242 5.800911 17 6 0 -2.192352 7.232014 8.032912 18 6 0 -0.872893 7.015624 7.765421 19 6 0 2.983657 4.723245 11.282516 20 6 0 0.122261 6.433587 8.683378 21 6 0 -0.113968 6.374929 10.060927 22 6 0 0.817842 5.813055 10.915498 23 6 0 2.013641 5.304247 10.400057 24 6 0 2.264827 5.365342 9.026992 25 6 0 1.323991 5.926386 8.180233 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173749 9.302382 1.959469 28 6 0 1.274967 9.743788 0.651899 29 6 0 0.308090 10.531844 0.054440 30 6 0 -0.803975 10.887751 0.806875 31 6 0 -0.902306 10.445334 2.112533 32 1 0 4.010768 11.832236 6.114301 33 1 0 0.857163 12.599575 3.511682 34 1 0 0.928654 7.988717 5.319974 35 1 0 -2.207875 8.968118 4.136647 36 1 0 -2.742478 7.007085 8.933747 37 1 0 -1.027084 6.786631 10.475318 38 1 0 0.628457 5.773522 11.981766 39 1 0 3.192767 4.971440 8.629088 40 1 0 1.513682 5.968959 7.115004 41 1 0 1.952157 8.688730 2.391536 42 1 0 0.426744 10.856161 -0.972139 43 1 0 -1.595482 11.502516 0.395468 44 1 0 -0.928326 11.083144 4.832848 45 1 0 -0.246558 10.104539 6.141776 46 1 0 -0.475982 6.499787 3.616239 47 1 0 -2.249474 6.504256 3.627342 48 1 0 -1.371549 7.421353 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475609 3.882947 5.598870 2.841886 0.000000 6 N 5.959735 5.185600 6.211713 3.088254 1.352301 7 N 7.659739 5.342794 5.654924 4.489522 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368201 9 N 9.343158 12.665869 13.182593 9.019000 10.136151 10 C 7.239539 5.854311 6.192808 4.061815 2.083728 11 C 6.630883 4.036195 5.244417 3.802629 1.344331 12 C 4.115625 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699379 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945033 18 C 2.540487 6.335486 8.796188 4.092160 5.346434 19 C 8.188875 11.555006 12.284587 7.989966 9.143575 20 C 3.985441 7.619115 9.500131 4.767171 6.045179 21 C 4.700883 8.698779 10.849479 6.083533 7.030390 22 C 6.073393 9.922640 11.649548 6.968645 7.933001 23 C 6.759393 10.192995 11.238587 6.773078 7.976152 24 C 6.291683 9.294137 9.942397 5.621162 7.121990 25 C 4.977408 7.978133 9.001751 4.486719 6.107198 26 C 5.270909 2.370839 3.620097 2.358620 3.018033 27 C 6.426840 3.619339 2.345802 2.651700 3.659316 28 C 7.588978 4.071502 1.345110 4.034665 4.673414 29 C 7.831944 3.614321 2.348999 4.945557 5.146972 30 C 6.918261 2.344078 3.605030 4.794922 4.710631 31 C 5.604869 1.357647 4.059144 3.681562 3.682017 32 H 8.023407 6.928570 6.845266 4.787923 3.125689 33 H 6.819211 3.438979 5.032936 4.289830 2.133996 34 H 4.132135 4.774888 5.743797 0.976401 3.217449 35 H 2.844803 2.275914 6.218303 3.354302 4.120773 36 H 2.454511 7.238916 10.613587 6.056400 6.873045 37 H 4.424730 8.703129 11.371375 6.582759 7.281389 38 H 6.770796 10.780620 12.695108 7.988272 8.778745 39 H 7.115421 9.737779 9.787233 5.808001 7.447718 40 H 4.918457 7.365575 7.997109 3.640533 5.614190 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863669 4.503623 2.588884 5.988263 6.114447 43 H 7.352683 2.554187 4.505509 5.761390 5.438086 44 H 4.186813 2.294643 6.134998 3.358376 2.074482 45 H 3.531371 3.821043 6.767486 2.727202 2.041910 46 H 4.197087 4.643891 5.470872 2.616256 5.173628 47 H 3.436909 4.391507 6.571435 3.936282 5.960084 48 H 4.593317 3.476452 4.882474 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430660 6.419186 0.000000 9 N 9.138625 11.216970 7.629187 0.000000 10 C 1.317411 1.358429 5.721535 9.899831 0.000000 11 C 2.201082 1.318472 5.658708 11.301850 2.086848 12 C 2.437045 3.602312 3.365560 10.023470 3.474633 13 C 3.303873 4.414911 2.970343 10.007207 4.296103 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740773 6.933432 3.180371 10.373148 6.783885 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047311 8.056284 2.302716 7.749960 7.359878 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212019 10.349551 6.489084 1.157180 9.059008 20 C 5.617432 7.852247 2.467263 5.384278 6.834010 21 C 6.519660 8.768045 3.729682 4.825832 7.691198 22 C 7.235665 9.480728 4.874560 3.504871 8.297491 23 C 7.158491 9.363049 5.087010 2.591484 8.126842 24 C 6.343743 8.507756 4.253807 3.506637 7.315421 25 C 5.520839 7.713411 2.875410 4.828102 6.628020 26 C 4.036655 4.379925 4.430530 11.347591 4.669417 27 C 4.412770 4.486474 5.193966 11.529012 4.795592 28 C 5.497109 5.065818 6.539952 12.845617 5.645965 29 C 6.187025 5.527430 7.208929 13.926428 6.320150 30 C 5.925678 5.437311 6.684400 13.786361 6.224658 31 C 4.917554 4.882559 5.358348 12.561312 5.447620 32 H 2.097935 2.150607 6.340506 9.595678 1.080922 33 H 3.229944 2.145013 6.156715 12.250618 3.146001 34 H 3.225603 5.004207 1.936111 8.158023 4.360059 35 H 5.091034 6.137950 3.317046 10.938853 6.149103 36 H 6.920478 8.950662 3.344905 7.700853 8.217644 37 H 6.888232 9.090900 4.065640 5.629527 8.084709 38 H 8.062869 10.287493 5.831201 3.485584 9.092120 39 H 6.602351 8.652958 4.894028 3.488954 7.453203 40 H 5.116548 7.203823 2.530372 5.641518 6.201745 41 H 4.204316 4.547543 4.946230 10.732404 4.596315 42 H 7.133407 6.252686 8.281698 14.929378 7.145009 43 H 6.718452 6.108098 7.438954 14.691259 6.991594 44 H 3.263190 3.959251 4.078590 10.952978 4.120610 45 H 2.518836 4.181066 2.755396 9.197141 3.744996 46 H 5.634517 6.954926 3.005726 9.655977 6.660071 47 H 6.637030 7.922930 3.472517 10.548030 7.742513 48 H 6.093255 6.951984 4.187395 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894682 3.919094 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481730 17 C 7.235592 4.807750 4.826264 3.916738 4.666108 18 C 6.679403 4.390980 4.277586 3.673322 4.351215 19 C 10.347824 8.952907 8.929077 8.921615 9.276519 20 C 7.381901 5.363304 5.288545 4.937795 5.488807 21 C 8.360705 6.397261 6.525888 6.143976 6.774995 22 C 9.231986 7.472143 7.590713 7.341201 7.891821 23 C 9.231153 7.661789 7.625733 7.539919 7.941507 24 C 8.353587 6.824175 6.600953 6.600314 6.883970 25 C 7.386240 5.631952 5.349001 5.240462 5.573518 26 C 3.311770 2.515201 1.525465 2.537184 2.999009 27 C 3.726356 3.582285 2.535855 3.621213 3.663815 28 C 4.387835 4.717551 3.805883 4.764231 4.654444 29 C 4.697805 5.074805 4.347838 5.118540 5.095033 30 C 4.370288 4.385465 3.844169 4.417123 4.637813 31 C 3.680524 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222076 6.632727 7.633726 33 H 1.080404 2.863027 3.589616 4.877042 5.918830 34 H 4.372591 2.656766 1.930886 2.491875 3.088199 35 H 4.918778 2.740786 2.164121 1.091901 2.153851 36 H 8.159123 5.768805 5.885701 4.952570 5.662796 37 H 8.603295 6.548621 6.813784 6.306285 7.047977 38 H 10.065399 8.330703 8.550132 8.270624 8.869501 39 H 8.601455 7.280862 6.943105 7.076742 7.226828 40 H 6.842830 5.148949 4.636365 4.618221 4.802265 41 H 4.011843 3.827209 2.732014 3.865216 3.817211 42 H 5.528085 6.121650 5.430623 6.168658 6.058332 43 H 5.016732 5.061875 4.689567 5.088411 5.348845 44 H 2.727285 1.089852 2.184439 2.817566 4.228835 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067401 4.219745 2.781300 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398057 26 C 3.869733 6.254628 5.764736 10.297670 6.772065 27 C 4.878536 7.245948 6.567122 10.543408 7.385565 28 C 6.128154 8.532917 7.915705 11.880046 8.763038 29 C 6.575905 8.988721 8.556737 12.921616 9.554518 30 C 5.869213 8.216302 7.963635 12.731314 9.095977 31 C 4.530114 6.858610 6.612028 11.486148 7.766586 32 H 6.769392 7.957500 7.055217 8.848907 7.132044 33 H 5.741951 7.651913 7.229654 11.266961 8.081209 34 H 2.453672 4.203963 3.189466 7.101989 3.792253 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789718 6.929752 42 H 7.639267 10.054106 9.632432 13.940123 10.624542 43 H 6.509125 8.770632 8.658553 13.618181 9.865807 44 H 3.392236 5.164240 5.014755 9.866617 6.127699 45 H 2.565419 3.951444 3.545408 8.112942 4.480141 46 H 2.769609 4.794693 4.199921 8.596336 5.102761 47 H 2.685559 4.465640 4.390920 9.442423 5.585125 48 H 3.436812 5.699334 5.407598 10.257423 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076677 9.033577 7.932787 6.724827 27 C 8.709869 9.618343 9.377314 8.163370 7.079395 28 C 10.090003 11.000049 10.736934 9.502252 8.441018 29 C 10.843794 11.852822 11.716163 10.536994 9.395255 30 C 10.318874 11.426595 11.451795 10.367491 9.138370 31 C 8.964744 10.095004 10.179223 9.145862 7.886335 32 H 7.897563 8.335274 8.060451 7.304299 6.809252 33 H 9.087460 10.043649 10.099949 9.205123 8.157497 34 H 5.115467 6.004637 5.847291 4.733860 3.548321 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272974 9.067199 8.694533 7.427781 6.444700 42 H 11.920670 12.919047 12.754170 11.554664 10.434254 43 H 11.041202 12.201030 12.310000 11.272537 10.010950 44 H 7.082604 8.235385 8.546615 7.776910 6.547524 45 H 5.411776 6.506781 6.803254 6.090280 4.907025 46 H 6.456055 7.444780 7.324460 6.170514 4.939507 47 H 6.779980 7.937468 8.092208 7.129675 5.816563 48 H 7.837410 8.941978 8.944486 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631293 6.456319 7.219610 7.227903 33 H 3.152495 3.658014 4.063057 4.065651 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308864 8.321405 9.603042 10.028559 9.212134 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052114 10.639391 12.022765 12.845442 12.372768 39 H 8.157768 8.204712 9.491512 10.619041 10.590736 40 H 5.910535 6.148724 7.488528 8.492640 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912099 4.966472 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319625 3.649800 4.730399 5.436788 5.220568 47 H 4.009143 4.725438 5.636445 5.960556 5.409208 48 H 2.672753 3.194922 3.929407 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990293 4.953286 0.000000 35 H 2.825546 7.126416 4.792966 3.492464 0.000000 36 H 7.857274 8.765711 8.580918 5.244060 5.209954 37 H 9.128956 8.358023 9.264607 5.643358 6.806754 38 H 11.025916 9.087089 10.880700 7.026854 8.932868 39 H 9.444502 7.352809 9.477939 5.018008 8.082227 40 H 7.134399 6.450958 7.574960 2.764745 5.631657 41 H 3.363251 5.289469 4.212890 3.180146 4.519882 42 H 3.383837 8.000974 4.830052 6.932881 6.050257 43 H 2.132238 8.015223 4.114583 6.555060 4.560112 44 H 2.794207 5.157316 2.689427 3.641585 2.568127 45 H 4.096456 4.594618 3.789565 2.556010 3.026345 46 H 4.243845 7.403124 6.244647 2.663198 3.059891 47 H 4.431885 8.588537 6.842331 3.894756 2.516295 48 H 3.073288 7.889849 5.746782 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110545 7.366438 5.468141 42 H 11.089902 12.235970 13.916809 11.595878 9.511470 43 H 9.717341 11.142981 13.115242 11.548800 9.243339 44 H 6.059932 7.092760 9.040060 8.291427 6.109544 45 H 4.859932 5.513376 7.323172 6.660659 4.598766 46 H 5.802607 6.887158 8.469314 6.397203 4.059790 47 H 5.352927 6.961950 8.866389 7.548839 5.158650 48 H 6.692605 8.111358 9.929703 8.104585 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894165 6.874333 5.987931 4.915780 4.826603 48 H 3.557147 5.135882 4.550698 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797564162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4967.chk" B after Tr= 0.000032 0.000010 -0.000015 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1653 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1520. Error on total polarization charges = 0.00887 SCF Done: E(RCAM-B3LYP) = -1794.77365178 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 -0.000000089 0.000000098 -0.000000150 2 9 0.000000223 0.000000614 0.000000299 3 9 0.000000157 0.000000692 0.000000188 4 8 -0.000000026 0.000000181 -0.000000018 5 7 0.000000416 0.000000045 0.000000371 6 7 0.000000108 -0.000000266 0.000000370 7 7 0.000000203 0.000000000 0.000000619 8 7 -0.000000090 -0.000000129 -0.000000210 9 7 -0.000000424 -0.000001320 -0.000000547 10 6 0.000000325 -0.000000327 0.000000652 11 6 0.000000212 0.000000119 0.000000545 12 6 0.000000202 0.000000234 0.000000303 13 6 0.000000112 0.000000058 0.000000121 14 6 -0.000000029 0.000000334 -0.000000092 15 6 -0.000000084 0.000000416 -0.000000263 16 6 -0.000000098 0.000000140 -0.000000137 17 6 -0.000000152 -0.000000167 -0.000000239 18 6 -0.000000166 -0.000000269 -0.000000259 19 6 -0.000000552 -0.000001039 -0.000000666 20 6 -0.000000242 -0.000000471 -0.000000326 21 6 -0.000000269 -0.000000693 -0.000000302 22 6 -0.000000329 -0.000000895 -0.000000418 23 6 -0.000000272 -0.000000950 -0.000000431 24 6 -0.000000303 -0.000000716 -0.000000394 25 6 -0.000000229 -0.000000492 -0.000000394 26 6 0.000000161 0.000000470 0.000000133 27 6 0.000000092 0.000000493 0.000000171 28 6 0.000000263 0.000000657 0.000000167 29 6 0.000000234 0.000000833 0.000000327 30 6 0.000000248 0.000000832 0.000000378 31 6 0.000000247 0.000000613 0.000000233 32 1 0.000000294 -0.000000410 0.000000597 33 1 0.000000420 0.000000231 0.000000713 34 1 -0.000000039 -0.000000042 -0.000000081 35 1 0.000000066 0.000000370 0.000000038 36 1 -0.000000198 -0.000000286 -0.000000307 37 1 -0.000000233 -0.000000692 -0.000000303 38 1 -0.000000362 -0.000001047 -0.000000429 39 1 -0.000000352 -0.000000704 -0.000000501 40 1 -0.000000233 -0.000000345 -0.000000373 41 1 0.000000076 0.000000332 0.000000064 42 1 0.000000323 0.000000991 0.000000353 43 1 0.000000347 0.000000941 0.000000432 44 1 0.000000200 0.000000158 0.000000412 45 1 0.000000105 -0.000000059 0.000000244 46 1 -0.000000119 0.000000347 -0.000000325 47 1 -0.000000115 0.000000506 -0.000000368 48 1 -0.000000032 0.000000616 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000031 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= 4.87D-11 DEPred=-3.80D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00342 0.00421 0.00688 0.00816 Eigenvalues --- 0.01026 0.01151 0.01271 0.01643 0.01653 Eigenvalues --- 0.01833 0.01954 0.02021 0.02123 0.02145 Eigenvalues --- 0.02178 0.02193 0.02212 0.02228 0.02235 Eigenvalues --- 0.02241 0.02250 0.02263 0.02270 0.02275 Eigenvalues --- 0.02292 0.02302 0.02345 0.02395 0.02519 Eigenvalues --- 0.02580 0.02888 0.03005 0.03283 0.04521 Eigenvalues --- 0.04788 0.05052 0.05126 0.05461 0.05517 Eigenvalues --- 0.05620 0.05866 0.06097 0.06735 0.07006 Eigenvalues --- 0.07711 0.08444 0.08772 0.09512 0.12561 Eigenvalues --- 0.14925 0.15607 0.15797 0.15920 0.15980 Eigenvalues --- 0.15996 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16048 0.16336 0.17546 0.18133 Eigenvalues --- 0.19179 0.19450 0.21200 0.22007 0.22141 Eigenvalues --- 0.22910 0.23129 0.23473 0.23641 0.23897 Eigenvalues --- 0.24166 0.24603 0.24897 0.24980 0.25096 Eigenvalues --- 0.25120 0.25724 0.26193 0.26413 0.27022 Eigenvalues --- 0.28722 0.29534 0.30196 0.30511 0.31924 Eigenvalues --- 0.33300 0.33427 0.34338 0.34593 0.34694 Eigenvalues --- 0.34748 0.34982 0.35046 0.35475 0.35530 Eigenvalues --- 0.35554 0.35573 0.35604 0.35617 0.35815 Eigenvalues --- 0.35994 0.36034 0.36283 0.36528 0.38764 Eigenvalues --- 0.39373 0.40291 0.41064 0.42517 0.42855 Eigenvalues --- 0.43410 0.43670 0.46092 0.46317 0.46672 Eigenvalues --- 0.47204 0.47418 0.47736 0.47969 0.48373 Eigenvalues --- 0.48552 0.49552 0.50611 0.51417 0.52588 Eigenvalues --- 0.52971 0.53833 0.55613 0.57700 0.60697 Eigenvalues --- 0.65408 0.67026 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.73186788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76469151D-03 Quartic linear search produced a step of -0.83599. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27962 0.00000 0.00000 -0.00000 -0.00000 3.27962 R2 3.24817 -0.00000 -0.00000 0.00000 -0.00000 3.24817 R3 2.56558 0.00000 0.00000 -0.00000 0.00000 2.56558 R4 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R5 2.65704 -0.00000 0.00000 -0.00000 -0.00000 2.65704 R6 1.84513 -0.00000 -0.00000 0.00000 -0.00000 1.84513 R7 2.55548 -0.00000 0.00000 -0.00000 -0.00000 2.55548 R8 2.54042 -0.00000 0.00000 0.00000 0.00000 2.54042 R9 2.73644 0.00000 0.00000 0.00000 0.00000 2.73644 R10 2.48955 -0.00000 0.00000 -0.00000 -0.00000 2.48955 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.49155 -0.00000 -0.00000 0.00000 -0.00000 2.49155 R13 2.45694 0.00000 -0.00000 -0.00000 -0.00000 2.45694 R14 2.61080 0.00000 0.00000 -0.00000 0.00000 2.61080 R15 2.18675 0.00000 0.00000 -0.00000 -0.00000 2.18675 R16 2.04265 0.00000 0.00000 -0.00000 0.00000 2.04265 R17 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 R18 2.93257 0.00000 -0.00000 -0.00000 -0.00000 2.93257 R19 2.05952 -0.00000 -0.00000 0.00000 0.00000 2.05952 R20 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R21 2.95437 0.00000 -0.00000 0.00000 0.00000 2.95437 R22 2.88271 0.00000 -0.00000 -0.00000 -0.00000 2.88271 R23 2.90096 0.00000 0.00000 -0.00000 -0.00000 2.90096 R24 2.84748 0.00000 0.00000 -0.00000 -0.00000 2.84748 R25 2.06339 -0.00000 -0.00000 0.00000 -0.00000 2.06339 R26 2.06202 0.00000 -0.00000 -0.00000 -0.00000 2.06202 R27 2.06350 -0.00000 -0.00000 0.00000 0.00000 2.06350 R28 2.06215 -0.00000 -0.00000 0.00000 0.00000 2.06215 R29 2.57679 0.00000 0.00000 0.00000 0.00000 2.57679 R30 2.03945 -0.00000 -0.00000 0.00000 -0.00000 2.03945 R31 2.78486 0.00000 0.00000 -0.00000 0.00000 2.78486 R32 2.71044 -0.00000 -0.00000 0.00000 -0.00000 2.71044 R33 2.64351 0.00000 0.00000 -0.00000 0.00000 2.64351 R34 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R35 2.61457 -0.00000 -0.00000 0.00000 -0.00000 2.61457 R36 2.04841 -0.00000 -0.00000 0.00000 -0.00000 2.04841 R37 2.64190 -0.00000 0.00000 -0.00000 0.00000 2.64190 R38 2.04785 -0.00000 -0.00000 0.00000 -0.00000 2.04785 R39 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R40 2.61640 0.00000 0.00000 0.00000 0.00000 2.61640 R41 2.04803 -0.00000 -0.00000 0.00000 -0.00000 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63136 -0.00000 -0.00000 -0.00000 -0.00000 2.63136 R44 2.63172 0.00000 -0.00000 -0.00000 -0.00000 2.63172 R45 2.61495 0.00000 0.00000 -0.00000 -0.00000 2.61495 R46 2.04333 0.00000 0.00000 -0.00000 0.00000 2.04333 R47 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R48 2.62496 0.00000 -0.00000 -0.00000 -0.00000 2.62496 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61175 -0.00000 -0.00000 0.00000 0.00000 2.61175 R51 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.86568 0.00000 -0.00000 0.00000 -0.00000 1.86568 A3 1.90972 0.00000 0.00000 -0.00000 0.00000 1.90972 A4 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A5 2.26229 -0.00000 -0.00000 0.00000 -0.00000 2.26229 A6 1.79081 -0.00000 -0.00000 0.00000 -0.00000 1.79081 A7 1.78780 0.00000 0.00000 -0.00000 -0.00000 1.78780 A8 1.96104 -0.00000 -0.00000 0.00000 0.00000 1.96104 A9 2.00715 -0.00000 -0.00000 0.00000 0.00000 2.00715 A10 2.12440 0.00000 -0.00000 0.00000 0.00000 2.12440 A11 2.15161 0.00000 0.00000 -0.00000 -0.00000 2.15161 A12 1.92929 -0.00000 -0.00000 0.00000 0.00000 1.92929 A13 2.14567 0.00000 -0.00000 -0.00000 -0.00000 2.14567 A14 2.20819 0.00000 0.00000 -0.00000 0.00000 2.20819 A15 1.96764 -0.00000 0.00000 0.00000 0.00000 1.96764 A16 1.89946 0.00000 -0.00000 0.00000 -0.00000 1.89946 A17 1.85538 0.00000 0.00000 -0.00000 0.00000 1.85538 A18 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A19 1.91603 -0.00000 -0.00000 0.00000 -0.00000 1.91603 A20 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A21 1.91644 -0.00000 -0.00000 0.00000 0.00000 1.91644 A22 1.92459 0.00000 -0.00000 -0.00000 -0.00000 1.92459 A23 1.86869 -0.00000 0.00000 -0.00000 0.00000 1.86869 A24 1.91261 0.00000 0.00000 -0.00000 0.00000 1.91261 A25 1.91349 0.00000 0.00000 -0.00000 0.00000 1.91349 A26 1.92762 -0.00000 -0.00000 0.00000 0.00000 1.92762 A27 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A28 1.93309 0.00000 0.00000 -0.00000 -0.00000 1.93309 A29 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A30 1.90829 0.00000 -0.00000 0.00000 -0.00000 1.90829 A31 1.90203 0.00000 -0.00000 -0.00000 -0.00000 1.90203 A32 1.88984 -0.00000 -0.00000 0.00000 0.00000 1.88984 A33 1.92281 -0.00000 0.00000 0.00000 0.00000 1.92281 A34 1.92692 -0.00000 -0.00000 0.00000 -0.00000 1.92692 A35 1.93333 -0.00000 -0.00000 -0.00000 -0.00000 1.93333 A36 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A37 1.89491 0.00000 0.00000 -0.00000 0.00000 1.89491 A38 1.88848 0.00000 0.00000 -0.00000 -0.00000 1.88848 A39 1.98311 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-3.12028 D28 0.01262 0.00000 -0.00000 -0.00000 -0.00000 0.01261 D29 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D30 0.91502 -0.00000 0.00002 0.00001 0.00002 0.91505 D31 3.03145 0.00000 0.00002 0.00001 0.00002 3.03148 D32 -1.13342 0.00000 0.00002 0.00001 0.00002 -1.13339 D33 3.04278 0.00000 0.00002 0.00000 0.00002 3.04280 D34 -1.12397 0.00000 0.00002 0.00000 0.00002 -1.12395 D35 0.99434 0.00000 0.00002 0.00000 0.00002 0.99436 D36 -1.14985 -0.00000 0.00002 0.00001 0.00002 -1.14983 D37 0.96658 0.00000 0.00002 0.00000 0.00002 0.96660 D38 3.08489 0.00000 0.00002 0.00001 0.00002 3.08492 D39 -1.04974 0.00000 0.00000 0.00000 0.00001 -1.04973 D40 1.08010 0.00000 0.00000 0.00000 0.00000 1.08011 D41 -3.13786 0.00000 0.00000 0.00000 0.00001 -3.13786 D42 3.12194 0.00000 0.00000 0.00000 0.00000 3.12195 D43 -1.03141 0.00000 0.00000 0.00000 0.00000 -1.03140 D44 1.03382 0.00000 0.00000 0.00000 0.00000 1.03382 D45 1.01216 -0.00000 0.00000 0.00000 0.00000 1.01217 D46 -3.14119 0.00000 0.00000 0.00000 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-1.74733 0.00000 0.00001 -0.00001 -0.00000 -1.74733 D66 1.36356 0.00000 0.00000 -0.00001 -0.00000 1.36356 D67 0.32285 0.00000 0.00001 -0.00001 -0.00000 0.32285 D68 -2.84945 0.00000 0.00000 -0.00001 -0.00000 -2.84945 D69 -0.01237 -0.00000 0.00000 0.00000 0.00000 -0.01237 D70 -3.14020 -0.00000 -0.00000 0.00000 -0.00000 -3.14020 D71 3.10626 0.00000 0.00000 0.00000 0.00000 3.10626 D72 -0.02156 0.00000 0.00000 -0.00000 0.00000 -0.02156 D73 2.84609 0.00000 0.00004 0.00000 0.00004 2.84613 D74 -0.29785 0.00000 0.00004 0.00000 0.00004 -0.29781 D75 -0.30996 0.00000 0.00004 0.00000 0.00004 -0.30991 D76 2.82929 0.00000 0.00004 0.00001 0.00005 2.82933 D77 3.12836 -0.00000 0.00000 0.00000 0.00000 3.12836 D78 -0.03136 0.00000 0.00000 0.00000 0.00000 -0.03135 D79 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01090 D80 3.11256 0.00000 0.00000 -0.00000 0.00000 3.11256 D81 -3.13152 -0.00000 -0.00000 -0.00000 -0.00000 -3.13153 D82 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D83 0.00777 -0.00000 -0.00000 -0.00000 -0.00000 0.00777 D84 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D85 0.00654 0.00000 0.00000 -0.00000 -0.00000 0.00654 D86 3.13903 0.00000 0.00000 -0.00000 0.00000 3.13903 D87 -3.11713 -0.00000 -0.00000 0.00000 -0.00000 -3.11713 D88 0.01536 -0.00000 -0.00000 0.00000 -0.00000 0.01536 D89 3.13946 -0.00000 0.00000 -0.00000 -0.00000 3.13946 D90 0.00108 -0.00000 -0.00000 0.00000 -0.00000 0.00108 D91 0.00693 -0.00000 -0.00000 -0.00000 -0.00000 0.00693 D92 -3.13145 -0.00000 -0.00000 0.00000 -0.00000 -3.13145 D93 3.14064 -0.00000 -0.00000 0.00000 0.00000 3.14065 D94 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D95 -0.00416 -0.00000 -0.00000 0.00000 0.00000 -0.00416 D96 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D97 -0.00033 0.00000 0.00000 -0.00000 0.00000 -0.00033 D98 -3.13462 -0.00000 0.00000 -0.00000 0.00000 -3.13462 D99 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D100 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00395 D101 -3.12585 -0.00000 -0.00000 0.00000 -0.00000 -3.12585 D102 0.01406 -0.00000 -0.00000 0.00000 -0.00000 0.01406 D103 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D104 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D105 -0.01292 0.00000 0.00000 -0.00000 0.00000 -0.01292 D106 3.12551 0.00000 0.00000 -0.00000 0.00000 3.12551 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D109 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D110 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D111 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D112 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D113 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D114 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D115 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D116 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D121 3.13843 0.00000 -0.00000 -0.00000 -0.00000 3.13843 D122 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D123 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D124 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.386895D-12 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) 1.7355 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7189 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3576 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3451 -DE/DX = 0.0 ! ! R5 R(4,13) 1.406 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3523 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3443 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3174 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3185 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3002 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3816 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1572 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0809 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5519 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0899 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0894 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5634 -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) 1.5068 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0919 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0912 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0912 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0792 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4343 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3981 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.084 -DE/DX = 0.0 ! ! R37 R(22,23) 1.398 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3972 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3845 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0838 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0828 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3925 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3926 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3838 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3831 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3891 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3821 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4983 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.8957 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4187 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.94 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6195 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6061 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4333 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3594 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0014 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7191 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2782 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5403 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9377 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5202 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7377 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8312 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3055 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3399 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7803 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6989 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8038 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2707 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.068 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5847 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6349 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4444 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5468 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.758 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8584 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3369 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9783 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2796 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1687 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4043 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7718 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6585 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5705 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.202 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6237 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6226 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7331 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4821 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9024 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6026 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0318 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5281 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4355 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0593 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9713 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9693 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7661 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1843 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0417 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7446 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3214 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9319 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9375 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0502 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0121 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7737 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9237 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3023 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7315 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3642 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.903 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6317 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3516 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0101 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8542 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7507 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.395 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5411 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8556 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6032 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1428 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2298 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6274 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.122 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6411 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2369 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0853 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6468 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2677 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9531 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0618 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0019 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4012 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3993 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4026 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.7344 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.1152 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.3079 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0855 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.54 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1365 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6764 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4156 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.0445 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.9464 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.2941 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.3782 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1612 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.5983 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.5141 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.01 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.586 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0685 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6574 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1203 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6398 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.396 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7786 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7228 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9934 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.4283 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.6909 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.9387 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.3398 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.3976 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.9728 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.8804 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.3823 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.7527 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.1452 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8856 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.7859 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.8743 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.095 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2335 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.9929 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.9764 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6479 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.7186 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.754 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3482 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6873 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8004 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1642 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.3808 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.399 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7635 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4659 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5523 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3898 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.3572 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.6246 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2129 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.5702 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1892 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.1146 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.126 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.498 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.2614 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.709 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9201 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9756 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2356 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0714 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.0631 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.7566 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.1089 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.242 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7965 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6248 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3367 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4232 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1611 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4451 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9706 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3746 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8531 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5987 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8799 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8776 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0616 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.397 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.419 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9457 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1183 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2385 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.934 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0187 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6007 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8081 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.226 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0981 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8057 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0127 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8911 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7402 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0787 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8086 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0103 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9952 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0082 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.092 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.895 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9872 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0095 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0003 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9774 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0025 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9669 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9799 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0557 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8187 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0026 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2161 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927241 6.670269 2 9 0 -1.999781 10.813994 2.821648 3 9 0 2.357981 9.390868 -0.063537 4 8 0 1.085908 8.421953 4.459198 5 7 0 1.126924 11.192005 5.092794 6 7 0 2.131399 10.913692 5.954357 7 7 0 2.718923 12.602287 4.577009 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765255 4.253780 11.995098 10 6 0 3.058270 11.782556 5.605704 11 6 0 1.499074 12.197930 4.282334 12 6 0 -0.103091 10.428070 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335759 4.370748 15 6 0 -1.361827 7.112873 3.442858 16 6 0 -1.474885 7.878242 5.800911 17 6 0 -2.192352 7.232014 8.032912 18 6 0 -0.872893 7.015624 7.765421 19 6 0 2.983657 4.723245 11.282516 20 6 0 0.122261 6.433587 8.683378 21 6 0 -0.113968 6.374929 10.060927 22 6 0 0.817842 5.813055 10.915498 23 6 0 2.013641 5.304247 10.400057 24 6 0 2.264827 5.365342 9.026992 25 6 0 1.323991 5.926386 8.180233 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173749 9.302382 1.959469 28 6 0 1.274967 9.743788 0.651899 29 6 0 0.308090 10.531844 0.054440 30 6 0 -0.803975 10.887751 0.806875 31 6 0 -0.902306 10.445334 2.112533 32 1 0 4.010768 11.832236 6.114301 33 1 0 0.857163 12.599575 3.511682 34 1 0 0.928654 7.988717 5.319974 35 1 0 -2.207875 8.968118 4.136647 36 1 0 -2.742478 7.007085 8.933747 37 1 0 -1.027084 6.786631 10.475318 38 1 0 0.628457 5.773522 11.981766 39 1 0 3.192767 4.971440 8.629088 40 1 0 1.513682 5.968959 7.115004 41 1 0 1.952157 8.688730 2.391536 42 1 0 0.426744 10.856161 -0.972139 43 1 0 -1.595482 11.502516 0.395468 44 1 0 -0.928326 11.083144 4.832848 45 1 0 -0.246558 10.104539 6.141776 46 1 0 -0.475982 6.499787 3.616239 47 1 0 -2.249474 6.504256 3.627342 48 1 0 -1.371549 7.421353 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416610 0.000000 4 O 4.651221 4.233781 4.797093 0.000000 5 N 5.475609 3.882947 5.598870 2.841886 0.000000 6 N 5.959735 5.185600 6.211713 3.088254 1.352301 7 N 7.659739 5.342794 5.654924 4.489522 2.188467 8 N 2.551626 5.245104 7.422208 2.772579 4.368201 9 N 9.343158 12.665869 13.182593 9.019000 10.136151 10 C 7.239539 5.854311 6.192808 4.061815 2.083728 11 C 6.630883 4.036195 5.244417 3.802629 1.344331 12 C 4.115625 2.998295 5.823541 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498448 14 C 2.846418 2.994128 5.875226 2.438096 3.848374 15 C 3.699379 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945033 18 C 2.540487 6.335486 8.796188 4.092160 5.346434 19 C 8.188875 11.555006 12.284587 7.989966 9.143575 20 C 3.985441 7.619115 9.500131 4.767171 6.045179 21 C 4.700883 8.698779 10.849479 6.083533 7.030390 22 C 6.073393 9.922640 11.649548 6.968645 7.933001 23 C 6.759393 10.192995 11.238587 6.773078 7.976152 24 C 6.291683 9.294137 9.942397 5.621162 7.121990 25 C 4.977408 7.978133 9.001751 4.486719 6.107198 26 C 5.270909 2.370839 3.620097 2.358620 3.018033 27 C 6.426840 3.619339 2.345802 2.651700 3.659316 28 C 7.588978 4.071502 1.345110 4.034665 4.673414 29 C 7.831944 3.614321 2.348999 4.945557 5.146972 30 C 6.918261 2.344078 3.605030 4.794922 4.710631 31 C 5.604869 1.357647 4.059144 3.681562 3.682017 32 H 8.023407 6.928570 6.845266 4.787923 3.125689 33 H 6.819211 3.438979 5.032936 4.289830 2.133996 34 H 4.132135 4.774888 5.743797 0.976401 3.217449 35 H 2.844803 2.275914 6.218303 3.354302 4.120773 36 H 2.454511 7.238916 10.613587 6.056400 6.873045 37 H 4.424730 8.703129 11.371375 6.582759 7.281389 38 H 6.770796 10.780620 12.695108 7.988272 8.778745 39 H 7.115421 9.737779 9.787233 5.808001 7.447718 40 H 4.918457 7.365575 7.997109 3.640533 5.614190 41 H 6.570814 4.507722 2.585551 2.257605 3.774147 42 H 8.863669 4.503623 2.588884 5.988263 6.114447 43 H 7.352683 2.554187 4.505509 5.761390 5.438086 44 H 4.186813 2.294643 6.134998 3.358376 2.074482 45 H 3.531371 3.821043 6.767486 2.727202 2.041910 46 H 4.197087 4.643891 5.470872 2.616256 5.173628 47 H 3.436909 4.391507 6.571435 3.936282 5.960084 48 H 4.593317 3.476452 4.882474 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256905 0.000000 8 N 4.430660 6.419186 0.000000 9 N 9.138625 11.216970 7.629187 0.000000 10 C 1.317411 1.358429 5.721535 9.899831 0.000000 11 C 2.201082 1.318472 5.658708 11.301850 2.086848 12 C 2.437045 3.602312 3.365560 10.023470 3.474633 13 C 3.303873 4.414911 2.970343 10.007207 4.296103 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740773 6.933432 3.180371 10.373148 6.783885 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047311 8.056284 2.302716 7.749960 7.359878 18 C 5.244107 7.367354 1.381575 6.857869 6.545384 19 C 8.212019 10.349551 6.489084 1.157180 9.059008 20 C 5.617432 7.852247 2.467263 5.384278 6.834010 21 C 6.519660 8.768045 3.729682 4.825832 7.691198 22 C 7.235665 9.480728 4.874560 3.504871 8.297491 23 C 7.158491 9.363049 5.087010 2.591484 8.126842 24 C 6.343743 8.507756 4.253807 3.506637 7.315421 25 C 5.520839 7.713411 2.875410 4.828102 6.628020 26 C 4.036655 4.379925 4.430530 11.347591 4.669417 27 C 4.412770 4.486474 5.193966 11.529012 4.795592 28 C 5.497109 5.065818 6.539952 12.845617 5.645965 29 C 6.187025 5.527430 7.208929 13.926428 6.320150 30 C 5.925678 5.437311 6.684400 13.786361 6.224658 31 C 4.917554 4.882559 5.358348 12.561312 5.447620 32 H 2.097935 2.150607 6.340506 9.595678 1.080922 33 H 3.229944 2.145013 6.156715 12.250618 3.146001 34 H 3.225603 5.004207 1.936111 8.158023 4.360059 35 H 5.091034 6.137950 3.317046 10.938853 6.149103 36 H 6.920478 8.950662 3.344905 7.700853 8.217644 37 H 6.888232 9.090900 4.065640 5.629527 8.084709 38 H 8.062869 10.287493 5.831201 3.485584 9.092120 39 H 6.602351 8.652958 4.894028 3.488954 7.453203 40 H 5.116548 7.203823 2.530372 5.641518 6.201745 41 H 4.204316 4.547543 4.946230 10.732404 4.596315 42 H 7.133407 6.252686 8.281698 14.929378 7.145009 43 H 6.718452 6.108098 7.438954 14.691259 6.991594 44 H 3.263190 3.959251 4.078590 10.952978 4.120610 45 H 2.518836 4.181066 2.755396 9.197141 3.744996 46 H 5.634517 6.954926 3.005726 9.655977 6.660071 47 H 6.637030 7.922930 3.472517 10.548030 7.742513 48 H 6.093255 6.951984 4.187395 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799588 2.545370 1.563388 0.000000 15 C 5.894682 3.919094 2.561956 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506824 2.481730 17 C 7.235592 4.807750 4.826264 3.916738 4.666108 18 C 6.679403 4.390980 4.277586 3.673322 4.351215 19 C 10.347824 8.952907 8.929077 8.921615 9.276519 20 C 7.381901 5.363304 5.288545 4.937795 5.488807 21 C 8.360705 6.397261 6.525888 6.143976 6.774995 22 C 9.231986 7.472143 7.590713 7.341201 7.891821 23 C 9.231153 7.661789 7.625733 7.539919 7.941507 24 C 8.353587 6.824175 6.600953 6.600314 6.883970 25 C 7.386240 5.631952 5.349001 5.240462 5.573518 26 C 3.311770 2.515201 1.525465 2.537184 2.999009 27 C 3.726356 3.582285 2.535855 3.621213 3.663815 28 C 4.387835 4.717551 3.805883 4.764231 4.654444 29 C 4.697805 5.074805 4.347838 5.118540 5.095033 30 C 4.370288 4.385465 3.844169 4.417123 4.637813 31 C 3.680524 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222076 6.632727 7.633726 33 H 1.080404 2.863027 3.589616 4.877042 5.918830 34 H 4.372591 2.656766 1.930886 2.491875 3.088199 35 H 4.918778 2.740786 2.164121 1.091901 2.153851 36 H 8.159123 5.768805 5.885701 4.952570 5.662796 37 H 8.603295 6.548621 6.813784 6.306285 7.047977 38 H 10.065399 8.330703 8.550132 8.270624 8.869501 39 H 8.601455 7.280862 6.943105 7.076742 7.226828 40 H 6.842830 5.148949 4.636365 4.618221 4.802265 41 H 4.011843 3.827209 2.732014 3.865216 3.817211 42 H 5.528085 6.121650 5.430623 6.168658 6.058332 43 H 5.016732 5.061875 4.689567 5.088411 5.348845 44 H 2.727285 1.089852 2.184439 2.817566 4.228835 45 H 3.299552 1.089373 2.176967 2.735075 4.180677 46 H 6.067401 4.219745 2.781300 2.168487 1.091173 47 H 6.848252 4.712323 3.512176 2.172051 1.091955 48 H 5.883347 4.245270 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431913 0.000000 18 C 2.228409 1.363579 0.000000 19 C 7.738256 6.606430 5.700696 0.000000 20 C 3.598128 2.533382 1.473684 4.227100 0.000000 21 C 4.718028 3.027726 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452172 2.418936 23 C 6.320397 5.197118 4.266403 1.434304 2.792797 24 C 5.541455 4.933468 3.763015 2.452834 2.418638 25 C 4.159883 3.753803 2.486927 3.718360 1.398057 26 C 3.869733 6.254628 5.764736 10.297670 6.772065 27 C 4.878536 7.245948 6.567122 10.543408 7.385565 28 C 6.128154 8.532917 7.915705 11.880046 8.763038 29 C 6.575905 8.988721 8.556737 12.921616 9.554518 30 C 5.869213 8.216302 7.963635 12.731314 9.095977 31 C 4.530114 6.858610 6.612028 11.486148 7.766586 32 H 6.769392 7.957500 7.055217 8.848907 7.132044 33 H 5.741951 7.651913 7.229654 11.266961 8.081209 34 H 2.453672 4.203963 3.189466 7.101989 3.792253 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490039 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723922 4.582049 2.157934 38 H 6.859801 5.067308 4.644829 2.671891 3.401659 39 H 6.183451 5.870701 4.631868 2.673202 3.401298 40 H 3.782029 4.021512 2.685944 4.591381 2.147494 41 H 4.901566 7.150112 6.297526 9.789718 6.929752 42 H 7.639267 10.054106 9.632432 13.940123 10.624542 43 H 6.509125 8.770632 8.658553 13.618181 9.865807 44 H 3.392236 5.164240 5.014755 9.866617 6.127699 45 H 2.565419 3.951444 3.545408 8.112942 4.480141 46 H 2.769609 4.794693 4.199921 8.596336 5.102761 47 H 2.685559 4.465640 4.390920 9.442423 5.585125 48 H 3.436812 5.699334 5.407598 10.257423 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405844 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409548 2.784008 2.406302 1.384537 0.000000 26 C 8.036401 9.076677 9.033577 7.932787 6.724827 27 C 8.709869 9.618343 9.377314 8.163370 7.079395 28 C 10.090003 11.000049 10.736934 9.502252 8.441018 29 C 10.843794 11.852822 11.716163 10.536994 9.395255 30 C 10.318874 11.426595 11.451795 10.367491 9.138370 31 C 8.964744 10.095004 10.179223 9.145862 7.886335 32 H 7.897563 8.335274 8.060451 7.304299 6.809252 33 H 9.087460 10.043649 10.099949 9.205123 8.157497 34 H 5.115467 6.004637 5.847291 4.733860 3.548321 35 H 6.797513 8.066115 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260265 5.270401 4.274560 37 H 1.083974 2.131985 3.383657 3.867091 3.396319 38 H 2.145346 1.083678 2.154242 3.402207 3.867659 39 H 3.867097 3.402390 2.153470 1.083771 2.146094 40 H 3.390062 3.866814 3.388713 2.141091 1.082825 41 H 8.272974 9.067199 8.694533 7.427781 6.444700 42 H 11.920670 12.919047 12.754170 11.554664 10.434254 43 H 11.041202 12.201030 12.310000 11.272537 10.010950 44 H 7.082604 8.235385 8.546615 7.776910 6.547524 45 H 5.411776 6.506781 6.803254 6.090280 4.907025 46 H 6.456055 7.444780 7.324460 6.170514 4.939507 47 H 6.779980 7.937468 8.092208 7.129675 5.816563 48 H 7.837410 8.941978 8.944486 7.836976 6.554101 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402520 1.383772 0.000000 29 C 2.822465 2.426948 1.383054 0.000000 30 C 2.441569 2.784468 2.377954 1.389071 0.000000 31 C 1.392647 2.374820 2.714062 2.389203 1.382080 32 H 5.640687 5.631293 6.456319 7.219610 7.227903 33 H 3.152495 3.658014 4.063057 4.065651 3.606342 34 H 3.200945 3.616460 4.999114 5.880344 5.636885 35 H 2.760881 4.035742 4.987516 5.043781 4.091858 36 H 7.308864 8.321405 9.603042 10.028559 9.212134 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052114 10.639391 12.022765 12.845442 12.372768 39 H 8.157768 8.204712 9.491512 10.619041 10.590736 40 H 5.910535 6.148724 7.488528 8.492640 8.328178 41 H 2.145317 1.081282 2.144312 3.400301 3.865632 42 H 3.905302 3.400967 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376145 2.163814 1.083363 44 H 2.734519 3.980721 4.912099 4.966472 4.032630 45 H 3.460641 4.489145 5.708234 6.127470 5.420822 46 H 3.319625 3.649800 4.730399 5.436788 5.220568 47 H 4.009143 4.725438 5.636445 5.960556 5.409208 48 H 2.672753 3.194922 3.929407 4.240289 3.855375 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990293 4.953286 0.000000 35 H 2.825546 7.126416 4.792966 3.492464 0.000000 36 H 7.857274 8.765711 8.580918 5.244060 5.209954 37 H 9.128956 8.358023 9.264607 5.643358 6.806754 38 H 11.025916 9.087089 10.880700 7.026854 8.932868 39 H 9.444502 7.352809 9.477939 5.018008 8.082227 40 H 7.134399 6.450958 7.574960 2.764745 5.631657 41 H 3.363251 5.289469 4.212890 3.180146 4.519882 42 H 3.383837 8.000974 4.830052 6.932881 6.050257 43 H 2.132238 8.015223 4.114583 6.555060 4.560112 44 H 2.794207 5.157316 2.689427 3.641585 2.568127 45 H 4.096456 4.594618 3.789565 2.556010 3.026345 46 H 4.243845 7.403124 6.244647 2.663198 3.059891 47 H 4.431885 8.588537 6.842331 3.894756 2.516295 48 H 3.073288 7.889849 5.746782 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822776 10.110545 7.366438 5.468141 42 H 11.089902 12.235970 13.916809 11.595878 9.511470 43 H 9.717341 11.142981 13.115242 11.548800 9.243339 44 H 6.059932 7.092760 9.040060 8.291427 6.109544 45 H 4.859932 5.513376 7.323172 6.660659 4.598766 46 H 5.802607 6.887158 8.469314 6.397203 4.059790 47 H 5.352927 6.961950 8.866389 7.548839 5.158650 48 H 6.692605 8.111358 9.929703 8.104585 5.718513 41 42 43 44 45 41 H 0.000000 42 H 4.282401 0.000000 43 H 4.948477 2.525375 0.000000 44 H 4.471063 5.965368 4.506808 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894165 6.874333 5.987931 4.915780 4.826603 48 H 3.557147 5.135882 4.550698 4.420696 4.742853 46 47 48 46 H 0.000000 47 H 1.773533 0.000000 48 H 1.771974 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00622 -24.79830 -24.78353 -19.22231 -14.49761 Alpha occ. eigenvalues -- -14.43249 -14.43060 -14.41625 -14.39808 -10.35773 Alpha occ. eigenvalues -- -10.35324 -10.35042 -10.34804 -10.32762 -10.31998 Alpha occ. eigenvalues -- -10.31342 -10.31274 -10.31195 -10.30848 -10.30545 Alpha occ. eigenvalues -- -10.30006 -10.29538 -10.29299 -10.29182 -10.29095 Alpha occ. eigenvalues -- -10.28547 -10.28481 -10.28264 -10.28155 -10.27808 Alpha occ. eigenvalues -- -10.25956 -8.06870 -6.03357 -6.02965 -6.02676 Alpha occ. eigenvalues -- -1.31431 -1.30354 -1.16693 -1.12040 -1.07430 Alpha occ. eigenvalues -- -0.99811 -0.98835 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-0.000047 -0.000033 35 H 0.000002 0.000955 0.000128 0.004924 -0.003213 -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 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000016 0.000069 0.000003 0.000003 42 H -0.005458 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.556277 0.000002 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000002 0.556557 -0.021540 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.021540 0.547052 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.566269 -0.027566 -0.025827 47 H -0.000000 -0.000001 -0.000003 -0.027566 0.580273 -0.026927 48 H -0.000000 -0.000006 -0.000003 -0.025827 -0.026927 0.570183 Mulliken charges: 1 1 S 0.281461 2 F -0.298830 3 F -0.299051 4 O -0.594312 5 N -0.258932 6 N -0.285721 7 N -0.492105 8 N -0.511436 9 N -0.487177 10 C 0.199463 11 C 0.272075 12 C -0.070729 13 C 0.268752 14 C -0.125802 15 C -0.308475 16 C 0.089129 17 C -0.344694 18 C 0.258110 19 C 0.231143 20 C 0.097029 21 C -0.133001 22 C -0.092109 23 C 0.082280 24 C -0.088295 25 C -0.123047 26 C -0.011812 27 C -0.159989 28 C 0.346090 29 C -0.146050 30 C -0.138474 31 C 0.302521 32 H 0.129177 33 H 0.152685 34 H 0.339895 35 H 0.132605 36 H 0.171108 37 H 0.121714 38 H 0.136914 39 H 0.137430 40 H 0.132293 41 H 0.144674 42 H 0.133370 43 H 0.134925 44 H 0.148547 45 H 0.151793 46 H 0.129496 47 H 0.120095 48 H 0.125268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281461 2 F -0.298830 3 F -0.299051 4 O -0.254417 5 N -0.258932 6 N -0.285721 7 N -0.492105 8 N -0.511436 9 N -0.487177 10 C 0.328640 11 C 0.424760 12 C 0.229611 13 C 0.268752 14 C 0.006803 15 C 0.066384 16 C 0.089129 17 C -0.173586 18 C 0.258110 19 C 0.231143 20 C 0.097029 21 C -0.011286 22 C 0.044806 23 C 0.082280 24 C 0.049135 25 C 0.009246 26 C -0.011812 27 C -0.015315 28 C 0.346090 29 C -0.012681 30 C -0.003549 31 C 0.302521 Electronic spatial extent (au): = 99902.6027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4997 Y= 0.4847 Z= -2.8363 Tot= 10.8869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3805 YY= -195.5217 ZZ= -226.4097 XY= -85.9377 XZ= -79.6623 YZ= -7.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7234 YY= 11.5823 ZZ= -19.3057 XY= -85.9377 XZ= -79.6623 YZ= -7.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.8845 YYY= -5058.0933 ZZZ= -3806.8574 XYY= -898.9953 XXY= -1666.1236 XXZ= -1196.4825 XZZ= -899.5053 YZZ= -1543.7768 YYZ= -1200.3180 XYZ= -495.8694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4063.1698 YYYY= -92580.6476 ZZZZ= -57573.9961 XXXY= -2098.4033 XXXZ= -2691.5228 YYYX= -10647.4663 YYYZ= -26957.4574 ZZZX= -11349.6634 ZZZY= -23639.4456 XXYY= -16009.9853 XXZZ= -10686.5731 YYZZ= -21560.4413 XXYZ= -8381.5790 YYXZ= -4452.3564 ZZXY= -4846.6701 N-N= 3.121479756416D+03 E-N=-1.044337537063D+04 KE= 1.781601412320D+03 A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 14 03:36:31 2024. Job cpu time: 2 days 9 hours 15 minutes 49.4 seconds. Elapsed time: 0 days 14 hours 19 minutes 55.4 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1